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

C22H32O3 — CID 10759906

IUPAC7-methoxy-3a-methyl-1-(6-methylhept-5-en-2-yl)-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one
SMILESCOC1CCC2=C(CC3C(C(C)CCC=C(C)C)=CCC3(C)O2)C1=O
InChIInChI=1S/C22H32O3/c1-14(2)7-6-8-15(3)16-11-12-22(4)18(16)13-17-19(25-22)9-10-20(24-5)21(17)23/h7,11,15,18,20H,6,8-10,12-13H2,1-5H3
InChIKeySCZSSESJVCCONT-UHFFFAOYSA-N
MW344.50 g/mol
LogP5.13
Rot. Bonds5

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

7-methoxy-3a-methyl-1-(6-methylhept-5-en-2-yl)-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one (PubChem CID 10759906) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is 7-methoxy-3a-methyl-1-(6-methylhept-5-en-2-yl)-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one.

Molecular Properties

Compound Name7-methoxy-3a-methyl-1-(6-methylhept-5-en-2-yl)-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one
PubChem CID10759906
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name7-methoxy-3a-methyl-1-(6-methylhept-5-en-2-yl)-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one
SMILESCOC1CCC2=C(CC3C(C(C)CCC=C(C)C)=CCC3(C)O2)C1=O
InChIInChI=1S/C22H32O3/c1-14(2)7-6-8-15(3)16-11-12-22(4)18(16)13-17-19(25-22)9-10-20(24-5)21(17)23/h7,11,15,18,20H,6,8-10,12-13H2,1-5H3
InChIKeySCZSSESJVCCONT-UHFFFAOYSA-N
XLogP5.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 55.13
H-Bond Donors ≤ 50
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-methoxy-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-methoxy-3a-methyl-1-(6-methylhept-5-en-2-yl)-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one (CID 10759906) is 7-methoxy-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-methoxy-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-methoxy-3a-methyl-1-(6-methylhept-5-en-2-yl)-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one is COC1CCC2=C(CC3C(C(C)CCC=C(C)C)=CCC3(C)O2)C1=O.
What is the InChIKey of 7-methoxy-3a-methyl-1-(6-methylhept-5-en-2-yl)-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one?
The InChIKey is SCZSSESJVCCONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O3/c1-14(2)7-6-8-15(3)16-11-12-22(4)18(16)13-17-19(25-22)9-10-20(24-5)21(17)23/h7,11,15,18,20H,6,8-10,12-13H2,1-5H3.
What are the key properties of 7-methoxy-3a-methyl-1-(6-methylhept-5-en-2-yl)-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one?
7-methoxy-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 344.50 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-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 10759906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).