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

C31H41NO8 — CID 143547766

IUPAC2-[(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
SMILESCC.CC(C)=CCC/C(C)=C/CCC1(C)Oc2c(c(O)cc3c2CN(c2ccc(O)cc2OOO)C3=O)CC1O
InChIInChI=1S/C29H35NO8.C2H6/c1-17(2)7-5-8-18(3)9-6-12-29(4)26(33)15-21-24(32)14-20-22(27(21)36-29)16-30(28(20)34)23-11-10-19(31)13-25(23)37-38-35;1-2/h7,9-11,13-14,26,31-33,35H,5-6,8,12,15-16H2,1-4H3;1-2H3/b18-9+;
InChIKeyGYDUJPYNUOPVJO-WUBZALIBSA-N
MW555.67 g/mol
LogP6.60
Rot. Bonds9

About 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

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 (PubChem CID 143547766) has the molecular formula C31H41NO8 and a molecular weight of 555.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID143547766
Molecular FormulaC31H41NO8
Molecular Weight555.67 g/mol
Exact Mass555.28
IUPAC Name2-[(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
SMILESCC.CC(C)=CCC/C(C)=C/CCC1(C)Oc2c(c(O)cc3c2CN(c2ccc(O)cc2OOO)C3=O)CC1O
InChIInChI=1S/C29H35NO8.C2H6/c1-17(2)7-5-8-18(3)9-6-12-29(4)26(33)15-21-24(32)14-20-22(27(21)36-29)16-30(28(20)34)23-11-10-19(31)13-25(23)37-38-35;1-2/h7,9-11,13-14,26,31-33,35H,5-6,8,12,15-16H2,1-4H3;1-2H3/b18-9+;
InChIKeyGYDUJPYNUOPVJO-WUBZALIBSA-N
XLogP6.60
TPSA128.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.67
LogP ≤ 56.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

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
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-[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
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
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
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
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
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
(2R)-6-[(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]-2-methylhexanoic acid
CID 67949161
(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-3,4,8,9-tetrahydropyrano[2,3-e]isoindol-7-one
CID 175967874

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CC(C)=CCC/C(C)=C/CCC1(C)Oc2c(c(O)cc3c2CN(c2ccc(O)cc2OOO)C3=O)CC1O.
What is the InChIKey of 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?
The InChIKey is GYDUJPYNUOPVJO-WUBZALIBSA-N. The full InChI is InChI=1S/C29H35NO8.C2H6/c1-17(2)7-5-8-18(3)9-6-12-29(4)26(33)15-21-24(32)14-20-22(27(21)36-29)16-30(28(20)34)23-11-10-19(31)13-25(23)37-38-35;1-2/h7,9-11,13-14,26,31-33,35H,5-6,8,12,15-16H2,1-4H3;1-2H3/b18-9+;.
What are the key properties of 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?
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 has a molecular weight of 555.67 g/mol, XLogP of 6.60, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143547766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).