3a,6-dihydroxy-6-[(E)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-5a-methyl-5,7,8,8a-tetrahydro-4H-cyclopenta[e][1]benzofuran-2-one

C21H32O5 — CID 102115408

IUPAC3a,6-dihydroxy-6-[(E)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-5a-methyl-5,7,8,8a-tetrahydro-4H-cyclopenta[e][1]benzofuran-2-one
SMILESCC(/C=C/C(C)C1(O)CCC2C3=CC(=O)OC3(O)CCC21C)C(C)(C)O
InChIInChI=1S/C21H32O5/c1-13(18(3,4)23)6-7-14(2)20(24)9-8-15-16-12-17(22)26-21(16,25)11-10-19(15,20)5/h6-7,12-15,23-25H,8-11H2,1-5H3/b7-6+
InChIKeyVTJBUEPNESMAHX-VOTSOKGWSA-N
MW364.48 g/mol
LogP2.70
Rot. Bonds4

About 3a,6-dihydroxy-6-[(E)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-5a-methyl-5,7,8,8a-tetrahydro-4H-cyclopenta[e][1]benzofuran-2-one

3a,6-dihydroxy-6-[(E)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-5a-methyl-5,7,8,8a-tetrahydro-4H-cyclopenta[e][1]benzofuran-2-one (PubChem CID 102115408) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is 3a,6-dihydroxy-6-[(E)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-5a-methyl-5,7,8,8a-tetrahydro-4H-cyclopenta[e][1]benzofuran-2-one.

Molecular Properties

Compound Name3a,6-dihydroxy-6-[(E)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-5a-methyl-5,7,8,8a-tetrahydro-4H-cyclopenta[e][1]benzofuran-2-one
PubChem CID102115408
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name3a,6-dihydroxy-6-[(E)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-5a-methyl-5,7,8,8a-tetrahydro-4H-cyclopenta[e][1]benzofuran-2-one
SMILESCC(/C=C/C(C)C1(O)CCC2C3=CC(=O)OC3(O)CCC21C)C(C)(C)O
InChIInChI=1S/C21H32O5/c1-13(18(3,4)23)6-7-14(2)20(24)9-8-15-16-12-17(22)26-21(16,25)11-10-19(15,20)5/h6-7,12-15,23-25H,8-11H2,1-5H3/b7-6+
InChIKeyVTJBUEPNESMAHX-VOTSOKGWSA-N
XLogP2.70
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 52.70
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 3a,6-dihydroxy-6-[(E)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-5a-methyl-5,7,8,8a-tetrahydro-4H-cyclopenta[e][1]benzofuran-2-one?
The IUPAC name of 3a,6-dihydroxy-6-[(E)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-5a-methyl-5,7,8,8a-tetrahydro-4H-cyclopenta[e][1]benzofuran-2-one (CID 102115408) is 3a,6-dihydroxy-6-[(E)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-5a-methyl-5,7,8,8a-tetrahydro-4H-cyclopenta[e][1]benzofuran-2-one.
What is the SMILES notation for 3a,6-dihydroxy-6-[(E)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-5a-methyl-5,7,8,8a-tetrahydro-4H-cyclopenta[e][1]benzofuran-2-one?
The canonical SMILES for 3a,6-dihydroxy-6-[(E)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-5a-methyl-5,7,8,8a-tetrahydro-4H-cyclopenta[e][1]benzofuran-2-one is CC(/C=C/C(C)C1(O)CCC2C3=CC(=O)OC3(O)CCC21C)C(C)(C)O.
What is the InChIKey of 3a,6-dihydroxy-6-[(E)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-5a-methyl-5,7,8,8a-tetrahydro-4H-cyclopenta[e][1]benzofuran-2-one?
The InChIKey is VTJBUEPNESMAHX-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H32O5/c1-13(18(3,4)23)6-7-14(2)20(24)9-8-15-16-12-17(22)26-21(16,25)11-10-19(15,20)5/h6-7,12-15,23-25H,8-11H2,1-5H3/b7-6+.
What are the key properties of 3a,6-dihydroxy-6-[(E)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-5a-methyl-5,7,8,8a-tetrahydro-4H-cyclopenta[e][1]benzofuran-2-one?
3a,6-dihydroxy-6-[(E)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-5a-methyl-5,7,8,8a-tetrahydro-4H-cyclopenta[e][1]benzofuran-2-one has a molecular weight of 364.48 g/mol, XLogP of 2.70, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,6-dihydroxy-6-[(E)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-5a-methyl-5,7,8,8a-tetrahydro-4H-cyclopenta[e][1]benzofuran-2-one is sourced from PubChem (CID 102115408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).