(3aR,5S,7S,9aS)-5-hydroxy-7-methoxy-3a-methyl-1-propan-2-ylidene-3,5,6,7,9,9a-hexahydro-2H-cyclopenta[b]chromen-8-one

C17H24O4 — CID 132522954

IUPAC(3aR,5S,7S,9aS)-5-hydroxy-7-methoxy-3a-methyl-1-propan-2-ylidene-3,5,6,7,9,9a-hexahydro-2H-cyclopenta[b]chromen-8-one
SMILESCO[C@H]1C[C@H](O)C2=C(C[C@H]3C(=C(C)C)CC[C@@]3(C)O2)C1=O
InChIInChI=1S/C17H24O4/c1-9(2)10-5-6-17(3)12(10)7-11-15(19)14(20-4)8-13(18)16(11)21-17/h12-14,18H,5-8H2,1-4H3/t12-,13-,14-,17+/m0/s1
InChIKeyRBASAPJSIRHPNL-AYMQEEERSA-N
MW292.38 g/mol
LogP2.51
Rot. Bonds1

About (3aR,5S,7S,9aS)-5-hydroxy-7-methoxy-3a-methyl-1-propan-2-ylidene-3,5,6,7,9,9a-hexahydro-2H-cyclopenta[b]chromen-8-one

(3aR,5S,7S,9aS)-5-hydroxy-7-methoxy-3a-methyl-1-propan-2-ylidene-3,5,6,7,9,9a-hexahydro-2H-cyclopenta[b]chromen-8-one (PubChem CID 132522954) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is (3aR,5S,7S,9aS)-5-hydroxy-7-methoxy-3a-methyl-1-propan-2-ylidene-3,5,6,7,9,9a-hexahydro-2H-cyclopenta[b]chromen-8-one.

Molecular Properties

Compound Name(3aR,5S,7S,9aS)-5-hydroxy-7-methoxy-3a-methyl-1-propan-2-ylidene-3,5,6,7,9,9a-hexahydro-2H-cyclopenta[b]chromen-8-one
PubChem CID132522954
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name(3aR,5S,7S,9aS)-5-hydroxy-7-methoxy-3a-methyl-1-propan-2-ylidene-3,5,6,7,9,9a-hexahydro-2H-cyclopenta[b]chromen-8-one
SMILESCO[C@H]1C[C@H](O)C2=C(C[C@H]3C(=C(C)C)CC[C@@]3(C)O2)C1=O
InChIInChI=1S/C17H24O4/c1-9(2)10-5-6-17(3)12(10)7-11-15(19)14(20-4)8-13(18)16(11)21-17/h12-14,18H,5-8H2,1-4H3/t12-,13-,14-,17+/m0/s1
InChIKeyRBASAPJSIRHPNL-AYMQEEERSA-N
XLogP2.51
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aR,5S,7S,9aS)-5-hydroxy-7-methoxy-3a-methyl-1-propan-2-ylidene-3,5,6,7,9,9a-hexahydro-2H-cyclopenta[b]chromen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,7S,9aS)-5-hydroxy-7-methoxy-3a-methyl-1-propan-2-ylidene-3,5,6,7,9,9a-hexahydro-2H-cyclopenta[b]chromen-8-one?
The IUPAC name of (3aR,5S,7S,9aS)-5-hydroxy-7-methoxy-3a-methyl-1-propan-2-ylidene-3,5,6,7,9,9a-hexahydro-2H-cyclopenta[b]chromen-8-one (CID 132522954) is (3aR,5S,7S,9aS)-5-hydroxy-7-methoxy-3a-methyl-1-propan-2-ylidene-3,5,6,7,9,9a-hexahydro-2H-cyclopenta[b]chromen-8-one.
What is the SMILES notation for (3aR,5S,7S,9aS)-5-hydroxy-7-methoxy-3a-methyl-1-propan-2-ylidene-3,5,6,7,9,9a-hexahydro-2H-cyclopenta[b]chromen-8-one?
The canonical SMILES for (3aR,5S,7S,9aS)-5-hydroxy-7-methoxy-3a-methyl-1-propan-2-ylidene-3,5,6,7,9,9a-hexahydro-2H-cyclopenta[b]chromen-8-one is CO[C@H]1C[C@H](O)C2=C(C[C@H]3C(=C(C)C)CC[C@@]3(C)O2)C1=O.
What is the InChIKey of (3aR,5S,7S,9aS)-5-hydroxy-7-methoxy-3a-methyl-1-propan-2-ylidene-3,5,6,7,9,9a-hexahydro-2H-cyclopenta[b]chromen-8-one?
The InChIKey is RBASAPJSIRHPNL-AYMQEEERSA-N. The full InChI is InChI=1S/C17H24O4/c1-9(2)10-5-6-17(3)12(10)7-11-15(19)14(20-4)8-13(18)16(11)21-17/h12-14,18H,5-8H2,1-4H3/t12-,13-,14-,17+/m0/s1.
What are the key properties of (3aR,5S,7S,9aS)-5-hydroxy-7-methoxy-3a-methyl-1-propan-2-ylidene-3,5,6,7,9,9a-hexahydro-2H-cyclopenta[b]chromen-8-one?
(3aR,5S,7S,9aS)-5-hydroxy-7-methoxy-3a-methyl-1-propan-2-ylidene-3,5,6,7,9,9a-hexahydro-2H-cyclopenta[b]chromen-8-one has a molecular weight of 292.38 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7S,9aS)-5-hydroxy-7-methoxy-3a-methyl-1-propan-2-ylidene-3,5,6,7,9,9a-hexahydro-2H-cyclopenta[b]chromen-8-one is sourced from PubChem (CID 132522954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).