3-benzyl-6,7a-dihydroxy-4-methyl-5-methylidene-7-[(E)-4-methyl-7-(5-oxooxolan-2-yl)hept-1-enyl]-2,3,3a,4,6,7-hexahydroisoindol-1-one

C29H39NO5 — CID 6257035

IUPAC3-benzyl-6,7a-dihydroxy-4-methyl-5-methylidene-7-[(E)-4-methyl-7-(5-oxooxolan-2-yl)hept-1-enyl]-2,3,3a,4,6,7-hexahydroisoindol-1-one
SMILESC=C1C(C)C2C(Cc3ccccc3)NC(=O)C2(O)C(/C=C/CC(C)CCCC2CCC(=O)O2)C1O
InChIInChI=1S/C29H39NO5/c1-18(9-7-13-22-15-16-25(31)35-22)10-8-14-23-27(32)20(3)19(2)26-24(30-28(33)29(23,26)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14,18-19,22-24,26-27,32,34H,3,7,9-10,13,15-17H2,1-2H3,(H,30,33)/b14-8+
InChIKeyVJQJWFGRYRQFRH-RIYZIHGNSA-N
MW481.63 g/mol
LogP3.72
Rot. Bonds9

About 3-benzyl-6,7a-dihydroxy-4-methyl-5-methylidene-7-[(E)-4-methyl-7-(5-oxooxolan-2-yl)hept-1-enyl]-2,3,3a,4,6,7-hexahydroisoindol-1-one

3-benzyl-6,7a-dihydroxy-4-methyl-5-methylidene-7-[(E)-4-methyl-7-(5-oxooxolan-2-yl)hept-1-enyl]-2,3,3a,4,6,7-hexahydroisoindol-1-one (PubChem CID 6257035) has the molecular formula C29H39NO5 and a molecular weight of 481.63 g/mol. Its IUPAC name is 3-benzyl-6,7a-dihydroxy-4-methyl-5-methylidene-7-[(E)-4-methyl-7-(5-oxooxolan-2-yl)hept-1-enyl]-2,3,3a,4,6,7-hexahydroisoindol-1-one.

Molecular Properties

Compound Name3-benzyl-6,7a-dihydroxy-4-methyl-5-methylidene-7-[(E)-4-methyl-7-(5-oxooxolan-2-yl)hept-1-enyl]-2,3,3a,4,6,7-hexahydroisoindol-1-one
PubChem CID6257035
Molecular FormulaC29H39NO5
Molecular Weight481.63 g/mol
Exact Mass481.28
IUPAC Name3-benzyl-6,7a-dihydroxy-4-methyl-5-methylidene-7-[(E)-4-methyl-7-(5-oxooxolan-2-yl)hept-1-enyl]-2,3,3a,4,6,7-hexahydroisoindol-1-one
SMILESC=C1C(C)C2C(Cc3ccccc3)NC(=O)C2(O)C(/C=C/CC(C)CCCC2CCC(=O)O2)C1O
InChIInChI=1S/C29H39NO5/c1-18(9-7-13-22-15-16-25(31)35-22)10-8-14-23-27(32)20(3)19(2)26-24(30-28(33)29(23,26)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14,18-19,22-24,26-27,32,34H,3,7,9-10,13,15-17H2,1-2H3,(H,30,33)/b14-8+
InChIKeyVJQJWFGRYRQFRH-RIYZIHGNSA-N
XLogP3.72
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.63
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6,7a-dihydroxy-4-methyl-5-methylidene-7-[(E)-4-methyl-7-(5-oxooxolan-2-yl)hept-1-enyl]-2,3,3a,4,6,7-hexahydroisoindol-1-one?
The IUPAC name of 3-benzyl-6,7a-dihydroxy-4-methyl-5-methylidene-7-[(E)-4-methyl-7-(5-oxooxolan-2-yl)hept-1-enyl]-2,3,3a,4,6,7-hexahydroisoindol-1-one (CID 6257035) is 3-benzyl-6,7a-dihydroxy-4-methyl-5-methylidene-7-[(E)-4-methyl-7-(5-oxooxolan-2-yl)hept-1-enyl]-2,3,3a,4,6,7-hexahydroisoindol-1-one.
What is the SMILES notation for 3-benzyl-6,7a-dihydroxy-4-methyl-5-methylidene-7-[(E)-4-methyl-7-(5-oxooxolan-2-yl)hept-1-enyl]-2,3,3a,4,6,7-hexahydroisoindol-1-one?
The canonical SMILES for 3-benzyl-6,7a-dihydroxy-4-methyl-5-methylidene-7-[(E)-4-methyl-7-(5-oxooxolan-2-yl)hept-1-enyl]-2,3,3a,4,6,7-hexahydroisoindol-1-one is C=C1C(C)C2C(Cc3ccccc3)NC(=O)C2(O)C(/C=C/CC(C)CCCC2CCC(=O)O2)C1O.
What is the InChIKey of 3-benzyl-6,7a-dihydroxy-4-methyl-5-methylidene-7-[(E)-4-methyl-7-(5-oxooxolan-2-yl)hept-1-enyl]-2,3,3a,4,6,7-hexahydroisoindol-1-one?
The InChIKey is VJQJWFGRYRQFRH-RIYZIHGNSA-N. The full InChI is InChI=1S/C29H39NO5/c1-18(9-7-13-22-15-16-25(31)35-22)10-8-14-23-27(32)20(3)19(2)26-24(30-28(33)29(23,26)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14,18-19,22-24,26-27,32,34H,3,7,9-10,13,15-17H2,1-2H3,(H,30,33)/b14-8+.
What are the key properties of 3-benzyl-6,7a-dihydroxy-4-methyl-5-methylidene-7-[(E)-4-methyl-7-(5-oxooxolan-2-yl)hept-1-enyl]-2,3,3a,4,6,7-hexahydroisoindol-1-one?
3-benzyl-6,7a-dihydroxy-4-methyl-5-methylidene-7-[(E)-4-methyl-7-(5-oxooxolan-2-yl)hept-1-enyl]-2,3,3a,4,6,7-hexahydroisoindol-1-one has a molecular weight of 481.63 g/mol, XLogP of 3.72, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6,7a-dihydroxy-4-methyl-5-methylidene-7-[(E)-4-methyl-7-(5-oxooxolan-2-yl)hept-1-enyl]-2,3,3a,4,6,7-hexahydroisoindol-1-one is sourced from PubChem (CID 6257035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).