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

C22H32O4 — CID 100943916

IUPAC1-[(E)-7-hydroxy-6-methylhept-5-en-2-yl]-7-methoxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one
SMILESCOC1CCC2=C(CC3C(C(C)CC/C=C(\C)CO)=CCC3(C)O2)C1=O
InChIInChI=1S/C22H32O4/c1-14(13-23)6-5-7-15(2)16-10-11-22(3)18(16)12-17-19(26-22)8-9-20(25-4)21(17)24/h6,10,15,18,20,23H,5,7-9,11-13H2,1-4H3/b14-6+
InChIKeyRETJUHNLXFFREX-MKMNVTDBSA-N
MW360.49 g/mol
LogP4.10
Rot. Bonds6

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

1-[(E)-7-hydroxy-6-methylhept-5-en-2-yl]-7-methoxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one (PubChem CID 100943916) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is 1-[(E)-7-hydroxy-6-methylhept-5-en-2-yl]-7-methoxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one.

Molecular Properties

Compound Name1-[(E)-7-hydroxy-6-methylhept-5-en-2-yl]-7-methoxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one
PubChem CID100943916
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name1-[(E)-7-hydroxy-6-methylhept-5-en-2-yl]-7-methoxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one
SMILESCOC1CCC2=C(CC3C(C(C)CC/C=C(\C)CO)=CCC3(C)O2)C1=O
InChIInChI=1S/C22H32O4/c1-14(13-23)6-5-7-15(2)16-10-11-22(3)18(16)12-17-19(26-22)8-9-20(25-4)21(17)24/h6,10,15,18,20,23H,5,7-9,11-13H2,1-4H3/b14-6+
InChIKeyRETJUHNLXFFREX-MKMNVTDBSA-N
XLogP4.10
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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 1-[(E)-7-hydroxy-6-methylhept-5-en-2-yl]-7-methoxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one?
The IUPAC name of 1-[(E)-7-hydroxy-6-methylhept-5-en-2-yl]-7-methoxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one (CID 100943916) is 1-[(E)-7-hydroxy-6-methylhept-5-en-2-yl]-7-methoxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one.
What is the SMILES notation for 1-[(E)-7-hydroxy-6-methylhept-5-en-2-yl]-7-methoxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one?
The canonical SMILES for 1-[(E)-7-hydroxy-6-methylhept-5-en-2-yl]-7-methoxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one is COC1CCC2=C(CC3C(C(C)CC/C=C(\C)CO)=CCC3(C)O2)C1=O.
What is the InChIKey of 1-[(E)-7-hydroxy-6-methylhept-5-en-2-yl]-7-methoxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one?
The InChIKey is RETJUHNLXFFREX-MKMNVTDBSA-N. The full InChI is InChI=1S/C22H32O4/c1-14(13-23)6-5-7-15(2)16-10-11-22(3)18(16)12-17-19(26-22)8-9-20(25-4)21(17)24/h6,10,15,18,20,23H,5,7-9,11-13H2,1-4H3/b14-6+.
What are the key properties of 1-[(E)-7-hydroxy-6-methylhept-5-en-2-yl]-7-methoxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one?
1-[(E)-7-hydroxy-6-methylhept-5-en-2-yl]-7-methoxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one has a molecular weight of 360.49 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-7-hydroxy-6-methylhept-5-en-2-yl]-7-methoxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one is sourced from PubChem (CID 100943916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).