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

C22H32O4 — CID 155813944

IUPAC5-hydroxy-7-methoxy-3a-methyl-1-[(2Z)-6-methylhepta-2,5-dien-2-yl]-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one
SMILESCOC1CC(O)C2=C(CC3C(/C(C)=C\CC=C(C)C)CCC3(C)O2)C1=O
InChIInChI=1S/C22H32O4/c1-13(2)7-6-8-14(3)15-9-10-22(4)17(15)11-16-20(24)19(25-5)12-18(23)21(16)26-22/h7-8,15,17-19,23H,6,9-12H2,1-5H3/b14-8-
InChIKeyPRXQTKPMXQDCTR-ZSOIEALJSA-N
MW360.49 g/mol
LogP4.10
Rot. Bonds4

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

5-hydroxy-7-methoxy-3a-methyl-1-[(2Z)-6-methylhepta-2,5-dien-2-yl]-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one (PubChem CID 155813944) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is 5-hydroxy-7-methoxy-3a-methyl-1-[(2Z)-6-methylhepta-2,5-dien-2-yl]-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one.

Molecular Properties

Compound Name5-hydroxy-7-methoxy-3a-methyl-1-[(2Z)-6-methylhepta-2,5-dien-2-yl]-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one
PubChem CID155813944
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name5-hydroxy-7-methoxy-3a-methyl-1-[(2Z)-6-methylhepta-2,5-dien-2-yl]-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one
SMILESCOC1CC(O)C2=C(CC3C(/C(C)=C\CC=C(C)C)CCC3(C)O2)C1=O
InChIInChI=1S/C22H32O4/c1-13(2)7-6-8-14(3)15-9-10-22(4)17(15)11-16-20(24)19(25-5)12-18(23)21(16)26-22/h7-8,15,17-19,23H,6,9-12H2,1-5H3/b14-8-
InChIKeyPRXQTKPMXQDCTR-ZSOIEALJSA-N
XLogP4.10
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.10
H-Bond Donors ≤ 51
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-7-methoxy-3a-methyl-1-[(2Z)-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-hydroxy-7-methoxy-3a-methyl-1-[(2Z)-6-methylhepta-2,5-dien-2-yl]-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one (CID 155813944) is 5-hydroxy-7-methoxy-3a-methyl-1-[(2Z)-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-hydroxy-7-methoxy-3a-methyl-1-[(2Z)-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-hydroxy-7-methoxy-3a-methyl-1-[(2Z)-6-methylhepta-2,5-dien-2-yl]-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one is COC1CC(O)C2=C(CC3C(/C(C)=C\CC=C(C)C)CCC3(C)O2)C1=O.
What is the InChIKey of 5-hydroxy-7-methoxy-3a-methyl-1-[(2Z)-6-methylhepta-2,5-dien-2-yl]-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one?
The InChIKey is PRXQTKPMXQDCTR-ZSOIEALJSA-N. The full InChI is InChI=1S/C22H32O4/c1-13(2)7-6-8-14(3)15-9-10-22(4)17(15)11-16-20(24)19(25-5)12-18(23)21(16)26-22/h7-8,15,17-19,23H,6,9-12H2,1-5H3/b14-8-.
What are the key properties of 5-hydroxy-7-methoxy-3a-methyl-1-[(2Z)-6-methylhepta-2,5-dien-2-yl]-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one?
5-hydroxy-7-methoxy-3a-methyl-1-[(2Z)-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 360.49 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-7-methoxy-3a-methyl-1-[(2Z)-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 155813944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).