5-methoxy-3a-methyl-1-[(2E)-6-methylhepta-2,5-dien-2-yl]-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one

C22H32O3 — CID 139585349

IUPAC5-methoxy-3a-methyl-1-[(2E)-6-methylhepta-2,5-dien-2-yl]-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one
SMILESCOC1CCC(=O)C2=C1OC1(C)CCC(/C(C)=C/CC=C(C)C)C1C2
InChIInChI=1S/C22H32O3/c1-14(2)7-6-8-15(3)16-11-12-22(4)18(16)13-17-19(23)9-10-20(24-5)21(17)25-22/h7-8,16,18,20H,6,9-13H2,1-5H3/b15-8+
InChIKeyJJBNVJUBVPIBPQ-OVCLIPMQSA-N
MW344.50 g/mol
LogP5.13
Rot. Bonds4

About 5-methoxy-3a-methyl-1-[(2E)-6-methylhepta-2,5-dien-2-yl]-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one

5-methoxy-3a-methyl-1-[(2E)-6-methylhepta-2,5-dien-2-yl]-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one (PubChem CID 139585349) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is 5-methoxy-3a-methyl-1-[(2E)-6-methylhepta-2,5-dien-2-yl]-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one.

Molecular Properties

Compound Name5-methoxy-3a-methyl-1-[(2E)-6-methylhepta-2,5-dien-2-yl]-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one
PubChem CID139585349
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name5-methoxy-3a-methyl-1-[(2E)-6-methylhepta-2,5-dien-2-yl]-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one
SMILESCOC1CCC(=O)C2=C1OC1(C)CCC(/C(C)=C/CC=C(C)C)C1C2
InChIInChI=1S/C22H32O3/c1-14(2)7-6-8-15(3)16-11-12-22(4)18(16)13-17-19(23)9-10-20(24-5)21(17)25-22/h7-8,16,18,20H,6,9-13H2,1-5H3/b15-8+
InChIKeyJJBNVJUBVPIBPQ-OVCLIPMQSA-N
XLogP5.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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 5-methoxy-3a-methyl-1-[(2E)-6-methylhepta-2,5-dien-2-yl]-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one?
The IUPAC name of 5-methoxy-3a-methyl-1-[(2E)-6-methylhepta-2,5-dien-2-yl]-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one (CID 139585349) is 5-methoxy-3a-methyl-1-[(2E)-6-methylhepta-2,5-dien-2-yl]-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one.
What is the SMILES notation for 5-methoxy-3a-methyl-1-[(2E)-6-methylhepta-2,5-dien-2-yl]-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one?
The canonical SMILES for 5-methoxy-3a-methyl-1-[(2E)-6-methylhepta-2,5-dien-2-yl]-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one is COC1CCC(=O)C2=C1OC1(C)CCC(/C(C)=C/CC=C(C)C)C1C2.
What is the InChIKey of 5-methoxy-3a-methyl-1-[(2E)-6-methylhepta-2,5-dien-2-yl]-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one?
The InChIKey is JJBNVJUBVPIBPQ-OVCLIPMQSA-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(23)9-10-20(24-5)21(17)25-22/h7-8,16,18,20H,6,9-13H2,1-5H3/b15-8+.
What are the key properties of 5-methoxy-3a-methyl-1-[(2E)-6-methylhepta-2,5-dien-2-yl]-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one?
5-methoxy-3a-methyl-1-[(2E)-6-methylhepta-2,5-dien-2-yl]-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one has a molecular weight of 344.50 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3a-methyl-1-[(2E)-6-methylhepta-2,5-dien-2-yl]-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one is sourced from PubChem (CID 139585349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).