2-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-5-hydroxybenzoic acid;3-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-hydroxybenzoic acid;3-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-4-hydroxybenzoic acid;4-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-3-hydroxybenzoic acid;5-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-hydroxybenzoic acid;[2-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-3-hydroxyphenyl] formate

C180H210N6O42 — CID 157427610

IUPAC2-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-5-hydroxybenzoic acid;3-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-hydroxybenzoic acid;3-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-4-hydroxybenzoic acid;4-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-3-hydroxybenzoic acid;5-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-hydroxybenzoic acid;[2-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-3-hydroxyphenyl] formate
SMILESCC(C)=CCC/C(C)=C/CCC1(C)Oc2c(c(O)cc3c2CN(c2c(O)cccc2OC=O)C3=O)CC1O.CC(C)=CCC/C(C)=C/CCC1(C)Oc2c(c(O)cc3c2CN(c2cc(C(=O)O)ccc2O)C3=O)CC1O.CC(C)=CCC/C(C)=C/CCC1(C)Oc2c(c(O)cc3c2CN(c2ccc(C(=O)O)cc2O)C3=O)CC1O.CC(C)=CCC/C(C)=C/CCC1(C)Oc2c(c(O)cc3c2CN(c2ccc(O)c(C(=O)O)c2)C3=O)CC1O.CC(C)=CCC/C(C)=C/CCC1(C)Oc2c(c(O)cc3c2CN(c2ccc(O)cc2C(=O)O)C3=O)CC1O.CC(C)=CCC/C(C)=C/CCC1(C)Oc2c(c(O)cc3c2CN(c2cccc(C(=O)O)c2O)C3=O)CC1O
InChIInChI=1S/6C30H35NO7/c1-18(2)8-5-9-19(3)10-7-13-30(4)26(35)15-21-24(34)14-20-22(28(21)38-30)16-31(29(20)36)27-23(33)11-6-12-25(27)37-17-32;1-17(2)8-5-9-18(3)10-7-13-30(4)25(33)15-21-24(32)14-20-22(27(21)38-30)16-31(28(20)35)23-12-6-11-19(26(23)34)29(36)37;1-17(2)7-5-8-18(3)9-6-12-30(4)26(34)15-21-25(33)14-20-22(27(21)38-30)16-31(28(20)35)23-13-19(29(36)37)10-11-24(23)32;1-17(2)7-5-8-18(3)9-6-12-30(4)26(34)15-21-24(32)14-20-22(27(21)38-30)16-31(28(20)35)23-11-10-19(29(36)37)13-25(23)33;1-17(2)7-5-8-18(3)9-6-12-30(4)26(34)15-21-25(33)14-20-23(27(21)38-30)16-31(28(20)35)19-10-11-24(32)22(13-19)29(36)37;1-17(2)7-5-8-18(3)9-6-12-30(4)26(34)15-22-25(33)14-20-23(27(22)38-30)16-31(28(20)35)24-11-10-19(32)13-21(24)29(36)37/h6,8,10-12,14,17,26,33-35H,5,7,9,13,15-16H2,1-4H3;6,8,10-12,14,25,32-34H,5,7,9,13,15-16H2,1-4H3,(H,36,37);4*7,9-11,13-14,26,32-34H,5-6,8,12,15-16H2,1-4H3,(H,36,37)/b19-10+;18-10+;4*18-9+
InChIKeyBQDKPDAKZKIEGU-PLZFBIHGSA-N
MW3129.66 g/mol
LogP32.74
Rot. Bonds49

About 2-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-5-hydroxybenzoic acid;3-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-hydroxybenzoic acid;3-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-4-hydroxybenzoic acid;4-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-3-hydroxybenzoic acid;5-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-hydroxybenzoic acid;[2-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-3-hydroxyphenyl] formate

2-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-5-hydroxybenzoic acid;3-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-hydroxybenzoic acid;3-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-4-hydroxybenzoic acid;4-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-3-hydroxybenzoic acid;5-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-hydroxybenzoic acid;[2-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-3-hydroxyphenyl] formate (PubChem CID 157427610) has the molecular formula C180H210N6O42 and a molecular weight of 3129.66 g/mol. Its IUPAC name is 2-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-5-hydroxybenzoic acid;3-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-hydroxybenzoic acid;3-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-4-hydroxybenzoic acid;4-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-3-hydroxybenzoic acid;5-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-hydroxybenzoic acid;[2-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-3-hydroxyphenyl] formate.

Molecular Properties

Compound Name2-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-5-hydroxybenzoic acid;3-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-hydroxybenzoic acid;3-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-4-hydroxybenzoic acid;4-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-3-hydroxybenzoic acid;5-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-hydroxybenzoic acid;[2-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-3-hydroxyphenyl] formate
PubChem CID157427610
Molecular FormulaC180H210N6O42
Molecular Weight3129.66 g/mol
Exact Mass3127.45
IUPAC Name2-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-5-hydroxybenzoic acid;3-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-hydroxybenzoic acid;3-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-4-hydroxybenzoic acid;4-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-3-hydroxybenzoic acid;5-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-hydroxybenzoic acid;[2-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-3-hydroxyphenyl] formate
SMILESCC(C)=CCC/C(C)=C/CCC1(C)Oc2c(c(O)cc3c2CN(c2c(O)cccc2OC=O)C3=O)CC1O.CC(C)=CCC/C(C)=C/CCC1(C)Oc2c(c(O)cc3c2CN(c2cc(C(=O)O)ccc2O)C3=O)CC1O.CC(C)=CCC/C(C)=C/CCC1(C)Oc2c(c(O)cc3c2CN(c2ccc(C(=O)O)cc2O)C3=O)CC1O.CC(C)=CCC/C(C)=C/CCC1(C)Oc2c(c(O)cc3c2CN(c2ccc(O)c(C(=O)O)c2)C3=O)CC1O.CC(C)=CCC/C(C)=C/CCC1(C)Oc2c(c(O)cc3c2CN(c2ccc(O)cc2C(=O)O)C3=O)CC1O.CC(C)=CCC/C(C)=C/CCC1(C)Oc2c(c(O)cc3c2CN(c2cccc(C(=O)O)c2O)C3=O)CC1O
InChIInChI=1S/6C30H35NO7/c1-18(2)8-5-9-19(3)10-7-13-30(4)26(35)15-21-24(34)14-20-22(28(21)38-30)16-31(29(20)36)27-23(33)11-6-12-25(27)37-17-32;1-17(2)8-5-9-18(3)10-7-13-30(4)25(33)15-21-24(32)14-20-22(27(21)38-30)16-31(28(20)35)23-12-6-11-19(26(23)34)29(36)37;1-17(2)7-5-8-18(3)9-6-12-30(4)26(34)15-21-25(33)14-20-22(27(21)38-30)16-31(28(20)35)23-13-19(29(36)37)10-11-24(23)32;1-17(2)7-5-8-18(3)9-6-12-30(4)26(34)15-21-24(32)14-20-22(27(21)38-30)16-31(28(20)35)23-11-10-19(29(36)37)13-25(23)33;1-17(2)7-5-8-18(3)9-6-12-30(4)26(34)15-21-25(33)14-20-23(27(21)38-30)16-31(28(20)35)19-10-11-24(32)22(13-19)29(36)37;1-17(2)7-5-8-18(3)9-6-12-30(4)26(34)15-22-25(33)14-20-23(27(22)38-30)16-31(28(20)35)24-11-10-19(32)13-21(24)29(36)37/h6,8,10-12,14,17,26,33-35H,5,7,9,13,15-16H2,1-4H3;6,8,10-12,14,25,32-34H,5,7,9,13,15-16H2,1-4H3,(H,36,37);4*7,9-11,13-14,26,32-34H,5-6,8,12,15-16H2,1-4H3,(H,36,37)/b19-10+;18-10+;4*18-9+
InChIKeyBQDKPDAKZKIEGU-PLZFBIHGSA-N
XLogP32.74
TPSA754.18 Ų
H-Bond Donors23
H-Bond Acceptors37
Rotatable Bonds49
Heavy Atoms228
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003129.66
LogP ≤ 532.74
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-5-hydroxybenzoic acid;3-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-hydroxybenzoic acid;3-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-4-hydroxybenzoic acid;4-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-3-hydroxybenzoic acid;5-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-hydroxybenzoic acid;[2-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-3-hydroxyphenyl] formate with MolForge

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Launch Full Analysis

Related Compounds

2-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-3-hydroxybenzoic acid;3-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-hydroxybenzoic acid;3-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-4-hydroxybenzoic acid;4-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-3-hydroxybenzoic acid;5-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-hydroxybenzoic acid
CID 158237283
2-[2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]benzoic acid
CID 74080208
3-[2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]benzoic acid
CID 74080232
4-[(2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]benzoic acid
CID 50898406
4-[2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-3-methylbenzoic acid
CID 76578153
2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-8-[4-hydroxy-2-(trioxidanyl)phenyl]-2-methyl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one;ethane
CID 143547766
2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2-methyl-8-naphthalen-1-yl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one
CID 75288046
2-(4,8-dimethylnona-3,7-dienyl)-8-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,5-dihydroxy-2-methyl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one
CID 75288048
1-[(2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]propan-2-yl formate
CID 88529183
2-[2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-4-methylpentanoic acid
CID 74007488
(2S)-2-[(2S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanedioic acid
CID 71730299
2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-8-(4-hydroxy-2-oxobutyl)-2-methyl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one
CID 162800816

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-5-hydroxybenzoic acid;3-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-hydroxybenzoic acid;3-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-4-hydroxybenzoic acid;4-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-3-hydroxybenzoic acid;5-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-hydroxybenzoic acid;[2-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-3-hydroxyphenyl] formate?
The IUPAC name of 2-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-5-hydroxybenzoic acid;3-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-hydroxybenzoic acid;3-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-4-hydroxybenzoic acid;4-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-3-hydroxybenzoic acid;5-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-hydroxybenzoic acid;[2-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-3-hydroxyphenyl] formate (CID 157427610) is 2-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-5-hydroxybenzoic acid;3-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-hydroxybenzoic acid;3-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-4-hydroxybenzoic acid;4-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-3-hydroxybenzoic acid;5-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-hydroxybenzoic acid;[2-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-3-hydroxyphenyl] formate.
What is the SMILES notation for 2-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-5-hydroxybenzoic acid;3-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-hydroxybenzoic acid;3-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-4-hydroxybenzoic acid;4-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-3-hydroxybenzoic acid;5-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-hydroxybenzoic acid;[2-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-3-hydroxyphenyl] formate?
The canonical SMILES for 2-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-5-hydroxybenzoic acid;3-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-hydroxybenzoic acid;3-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-4-hydroxybenzoic acid;4-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-3-hydroxybenzoic acid;5-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-hydroxybenzoic acid;[2-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-3-hydroxyphenyl] formate is CC(C)=CCC/C(C)=C/CCC1(C)Oc2c(c(O)cc3c2CN(c2c(O)cccc2OC=O)C3=O)CC1O.CC(C)=CCC/C(C)=C/CCC1(C)Oc2c(c(O)cc3c2CN(c2cc(C(=O)O)ccc2O)C3=O)CC1O.CC(C)=CCC/C(C)=C/CCC1(C)Oc2c(c(O)cc3c2CN(c2ccc(C(=O)O)cc2O)C3=O)CC1O.CC(C)=CCC/C(C)=C/CCC1(C)Oc2c(c(O)cc3c2CN(c2ccc(O)c(C(=O)O)c2)C3=O)CC1O.CC(C)=CCC/C(C)=C/CCC1(C)Oc2c(c(O)cc3c2CN(c2ccc(O)cc2C(=O)O)C3=O)CC1O.CC(C)=CCC/C(C)=C/CCC1(C)Oc2c(c(O)cc3c2CN(c2cccc(C(=O)O)c2O)C3=O)CC1O.
What is the InChIKey of 2-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-5-hydroxybenzoic acid;3-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-hydroxybenzoic acid;3-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-4-hydroxybenzoic acid;4-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-3-hydroxybenzoic acid;5-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-hydroxybenzoic acid;[2-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-3-hydroxyphenyl] formate?
The InChIKey is BQDKPDAKZKIEGU-PLZFBIHGSA-N. The full InChI is InChI=1S/6C30H35NO7/c1-18(2)8-5-9-19(3)10-7-13-30(4)26(35)15-21-24(34)14-20-22(28(21)38-30)16-31(29(20)36)27-23(33)11-6-12-25(27)37-17-32;1-17(2)8-5-9-18(3)10-7-13-30(4)25(33)15-21-24(32)14-20-22(27(21)38-30)16-31(28(20)35)23-12-6-11-19(26(23)34)29(36)37;1-17(2)7-5-8-18(3)9-6-12-30(4)26(34)15-21-25(33)14-20-22(27(21)38-30)16-31(28(20)35)23-13-19(29(36)37)10-11-24(23)32;1-17(2)7-5-8-18(3)9-6-12-30(4)26(34)15-21-24(32)14-20-22(27(21)38-30)16-31(28(20)35)23-11-10-19(29(36)37)13-25(23)33;1-17(2)7-5-8-18(3)9-6-12-30(4)26(34)15-21-25(33)14-20-23(27(21)38-30)16-31(28(20)35)19-10-11-24(32)22(13-19)29(36)37;1-17(2)7-5-8-18(3)9-6-12-30(4)26(34)15-22-25(33)14-20-23(27(22)38-30)16-31(28(20)35)24-11-10-19(32)13-21(24)29(36)37/h6,8,10-12,14,17,26,33-35H,5,7,9,13,15-16H2,1-4H3;6,8,10-12,14,25,32-34H,5,7,9,13,15-16H2,1-4H3,(H,36,37);4*7,9-11,13-14,26,32-34H,5-6,8,12,15-16H2,1-4H3,(H,36,37)/b19-10+;18-10+;4*18-9+.
What are the key properties of 2-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-5-hydroxybenzoic acid;3-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-hydroxybenzoic acid;3-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-4-hydroxybenzoic acid;4-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-3-hydroxybenzoic acid;5-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-hydroxybenzoic acid;[2-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-3-hydroxyphenyl] formate?
2-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-5-hydroxybenzoic acid;3-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-hydroxybenzoic acid;3-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-4-hydroxybenzoic acid;4-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-3-hydroxybenzoic acid;5-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-hydroxybenzoic acid;[2-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-3-hydroxyphenyl] formate has a molecular weight of 3129.66 g/mol, XLogP of 32.74, 49 rotatable bonds, 23 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-5-hydroxybenzoic acid;3-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-hydroxybenzoic acid;3-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-4-hydroxybenzoic acid;4-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-3-hydroxybenzoic acid;5-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-hydroxybenzoic acid;[2-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-3-hydroxyphenyl] formate is sourced from PubChem (CID 157427610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).