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

C27H37NO6 — CID 88529183

IUPAC1-[(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
SMILESCC(C)=CCC/C(C)=C/CC[C@]1(C)Oc2c(c(O)cc3c2CN(CC(C)OC=O)C3=O)C[C@@H]1O
InChIInChI=1S/C27H37NO6/c1-17(2)8-6-9-18(3)10-7-11-27(5)24(31)13-21-23(30)12-20-22(25(21)34-27)15-28(26(20)32)14-19(4)33-16-29/h8,10,12,16,19,24,30-31H,6-7,9,11,13-15H2,1-5H3/b18-10+/t19?,24-,27-/m0/s1
InChIKeyMWLRKCOVYJJSJC-RAKUBFJGSA-N
MW471.59 g/mol
LogP4.44
Rot. Bonds10

About 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

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 (PubChem CID 88529183) has the molecular formula C27H37NO6 and a molecular weight of 471.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID88529183
Molecular FormulaC27H37NO6
Molecular Weight471.59 g/mol
Exact Mass471.26
IUPAC Name1-[(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
SMILESCC(C)=CCC/C(C)=C/CC[C@]1(C)Oc2c(c(O)cc3c2CN(CC(C)OC=O)C3=O)C[C@@H]1O
InChIInChI=1S/C27H37NO6/c1-17(2)8-6-9-18(3)10-7-11-27(5)24(31)13-21-23(30)12-20-22(25(21)34-27)15-28(26(20)32)14-19(4)33-16-29/h8,10,12,16,19,24,30-31H,6-7,9,11,13-15H2,1-5H3/b18-10+/t19?,24-,27-/m0/s1
InChIKeyMWLRKCOVYJJSJC-RAKUBFJGSA-N
XLogP4.44
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
(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
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)-2,5-bis[(2S,3S)-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]pentanoic acid
CID 123281646
2,5-bis[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]pentanoic acid
CID 74022634
2,5-bis[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]pentanoic acid
CID 10485805
(2R)-2,6-bis[(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]hexanoic acid
CID 50898573
(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
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
[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-8-[(4R)-4-[(2R,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]-4-formyloxybutyl]-3-hydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-5-yl] 4-hydroxypiperidine-1-carboxylate
CID 177275030
[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-8-[(4R)-4-[(2R,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]-4-formyloxybutyl]-3-hydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-5-yl] morpholine-4-carboxylate
CID 177275039
(2S)-5-[(2R,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-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-sulfanylidene-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid
CID 177275199

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)=CCC/C(C)=C/CC[C@]1(C)Oc2c(c(O)cc3c2CN(CC(C)OC=O)C3=O)C[C@@H]1O.
What is the InChIKey of 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?
The InChIKey is MWLRKCOVYJJSJC-RAKUBFJGSA-N. The full InChI is InChI=1S/C27H37NO6/c1-17(2)8-6-9-18(3)10-7-11-27(5)24(31)13-21-23(30)12-20-22(25(21)34-27)15-28(26(20)32)14-19(4)33-16-29/h8,10,12,16,19,24,30-31H,6-7,9,11,13-15H2,1-5H3/b18-10+/t19?,24-,27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 471.59 g/mol, XLogP of 4.44, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 88529183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).