5-hydroxy-1-[(E)-7-hydroxy-6-methylhept-5-en-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one

C21H30O4 — CID 6443494

IUPAC5-hydroxy-1-[(E)-7-hydroxy-6-methylhept-5-en-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one
SMILESC/C(=C\CCC(C)C1=CCC2(C)OC3=C(CC12)C(=O)CCC3O)CO
InChIInChI=1S/C21H30O4/c1-13(12-22)5-4-6-14(2)15-9-10-21(3)17(15)11-16-18(23)7-8-19(24)20(16)25-21/h5,9,14,17,19,22,24H,4,6-8,10-12H2,1-3H3/b13-5+
InChIKeyBDMIMSPBTFWTBC-WLRTZDKTSA-N
MW346.47 g/mol
LogP3.44
Rot. Bonds5

About 5-hydroxy-1-[(E)-7-hydroxy-6-methylhept-5-en-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one

5-hydroxy-1-[(E)-7-hydroxy-6-methylhept-5-en-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one (PubChem CID 6443494) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is 5-hydroxy-1-[(E)-7-hydroxy-6-methylhept-5-en-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one.

Molecular Properties

Compound Name5-hydroxy-1-[(E)-7-hydroxy-6-methylhept-5-en-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one
PubChem CID6443494
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name5-hydroxy-1-[(E)-7-hydroxy-6-methylhept-5-en-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one
SMILESC/C(=C\CCC(C)C1=CCC2(C)OC3=C(CC12)C(=O)CCC3O)CO
InChIInChI=1S/C21H30O4/c1-13(12-22)5-4-6-14(2)15-9-10-21(3)17(15)11-16-18(23)7-8-19(24)20(16)25-21/h5,9,14,17,19,22,24H,4,6-8,10-12H2,1-3H3/b13-5+
InChIKeyBDMIMSPBTFWTBC-WLRTZDKTSA-N
XLogP3.44
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-hydroxy-1-[(E)-7-hydroxy-6-methylhept-5-en-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one?
The IUPAC name of 5-hydroxy-1-[(E)-7-hydroxy-6-methylhept-5-en-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one (CID 6443494) is 5-hydroxy-1-[(E)-7-hydroxy-6-methylhept-5-en-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one.
What is the SMILES notation for 5-hydroxy-1-[(E)-7-hydroxy-6-methylhept-5-en-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one?
The canonical SMILES for 5-hydroxy-1-[(E)-7-hydroxy-6-methylhept-5-en-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one is C/C(=C\CCC(C)C1=CCC2(C)OC3=C(CC12)C(=O)CCC3O)CO.
What is the InChIKey of 5-hydroxy-1-[(E)-7-hydroxy-6-methylhept-5-en-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one?
The InChIKey is BDMIMSPBTFWTBC-WLRTZDKTSA-N. The full InChI is InChI=1S/C21H30O4/c1-13(12-22)5-4-6-14(2)15-9-10-21(3)17(15)11-16-18(23)7-8-19(24)20(16)25-21/h5,9,14,17,19,22,24H,4,6-8,10-12H2,1-3H3/b13-5+.
What are the key properties of 5-hydroxy-1-[(E)-7-hydroxy-6-methylhept-5-en-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one?
5-hydroxy-1-[(E)-7-hydroxy-6-methylhept-5-en-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one has a molecular weight of 346.47 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-1-[(E)-7-hydroxy-6-methylhept-5-en-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one is sourced from PubChem (CID 6443494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).