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

C21H30O3 — CID 5324232

IUPAC7-hydroxy-3a-methyl-1-(6-methylhept-5-en-2-yl)-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one
SMILESCC(C)=CCCC(C)C1=CCC2(C)OC3=C(CC12)C(=O)C(O)CC3
InChIInChI=1S/C21H30O3/c1-13(2)6-5-7-14(3)15-10-11-21(4)17(15)12-16-19(24-21)9-8-18(22)20(16)23/h6,10,14,17-18,22H,5,7-9,11-12H2,1-4H3
InChIKeyJNGUWPGWCNEMPR-UHFFFAOYSA-N
MW330.47 g/mol
LogP4.47
Rot. Bonds4

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

7-hydroxy-3a-methyl-1-(6-methylhept-5-en-2-yl)-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one (PubChem CID 5324232) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is 7-hydroxy-3a-methyl-1-(6-methylhept-5-en-2-yl)-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one.

Molecular Properties

Compound Name7-hydroxy-3a-methyl-1-(6-methylhept-5-en-2-yl)-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one
PubChem CID5324232
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name7-hydroxy-3a-methyl-1-(6-methylhept-5-en-2-yl)-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one
SMILESCC(C)=CCCC(C)C1=CCC2(C)OC3=C(CC12)C(=O)C(O)CC3
InChIInChI=1S/C21H30O3/c1-13(2)6-5-7-14(3)15-10-11-21(4)17(15)12-16-19(24-21)9-8-18(22)20(16)23/h6,10,14,17-18,22H,5,7-9,11-12H2,1-4H3
InChIKeyJNGUWPGWCNEMPR-UHFFFAOYSA-N
XLogP4.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 7-hydroxy-3a-methyl-1-(6-methylhept-5-en-2-yl)-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one?
The IUPAC name of 7-hydroxy-3a-methyl-1-(6-methylhept-5-en-2-yl)-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one (CID 5324232) is 7-hydroxy-3a-methyl-1-(6-methylhept-5-en-2-yl)-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one.
What is the SMILES notation for 7-hydroxy-3a-methyl-1-(6-methylhept-5-en-2-yl)-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one?
The canonical SMILES for 7-hydroxy-3a-methyl-1-(6-methylhept-5-en-2-yl)-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one is CC(C)=CCCC(C)C1=CCC2(C)OC3=C(CC12)C(=O)C(O)CC3.
What is the InChIKey of 7-hydroxy-3a-methyl-1-(6-methylhept-5-en-2-yl)-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one?
The InChIKey is JNGUWPGWCNEMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O3/c1-13(2)6-5-7-14(3)15-10-11-21(4)17(15)12-16-19(24-21)9-8-18(22)20(16)23/h6,10,14,17-18,22H,5,7-9,11-12H2,1-4H3.
What are the key properties of 7-hydroxy-3a-methyl-1-(6-methylhept-5-en-2-yl)-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one?
7-hydroxy-3a-methyl-1-(6-methylhept-5-en-2-yl)-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one has a molecular weight of 330.47 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-3a-methyl-1-(6-methylhept-5-en-2-yl)-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one is sourced from PubChem (CID 5324232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).