(3S,5R,5aR,9aR)-3a-hydroxy-5-methoxy-3-methyl-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-2-one

C13H18O4 — CID 166753510

IUPAC(3S,5R,5aR,9aR)-3a-hydroxy-5-methoxy-3-methyl-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-2-one
SMILESCO[C@@H]1CC2(O)[C@H](C)C(=O)O[C@@]23CC=CC[C@H]13
InChIInChI=1S/C13H18O4/c1-8-11(14)17-13-6-4-3-5-9(13)10(16-2)7-12(8,13)15/h3-4,8-10,15H,5-7H2,1-2H3/t8-,9-,10-,12?,13-/m1/s1
InChIKeyJILHRMSSMCIUMK-UPANNDLLSA-N
MW238.28 g/mol
LogP1.03
Rot. Bonds1

About (3S,5R,5aR,9aR)-3a-hydroxy-5-methoxy-3-methyl-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-2-one

(3S,5R,5aR,9aR)-3a-hydroxy-5-methoxy-3-methyl-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-2-one (PubChem CID 166753510) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is (3S,5R,5aR,9aR)-3a-hydroxy-5-methoxy-3-methyl-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-2-one.

Molecular Properties

Compound Name(3S,5R,5aR,9aR)-3a-hydroxy-5-methoxy-3-methyl-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-2-one
PubChem CID166753510
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name(3S,5R,5aR,9aR)-3a-hydroxy-5-methoxy-3-methyl-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-2-one
SMILESCO[C@@H]1CC2(O)[C@H](C)C(=O)O[C@@]23CC=CC[C@H]13
InChIInChI=1S/C13H18O4/c1-8-11(14)17-13-6-4-3-5-9(13)10(16-2)7-12(8,13)15/h3-4,8-10,15H,5-7H2,1-2H3/t8-,9-,10-,12?,13-/m1/s1
InChIKeyJILHRMSSMCIUMK-UPANNDLLSA-N
XLogP1.03
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,5R,5aR,9aR)-3a-hydroxy-5-methoxy-3-methyl-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5R,5aR,9aR)-3a-hydroxy-5-methoxy-3-methyl-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-2-one?
The IUPAC name of (3S,5R,5aR,9aR)-3a-hydroxy-5-methoxy-3-methyl-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-2-one (CID 166753510) is (3S,5R,5aR,9aR)-3a-hydroxy-5-methoxy-3-methyl-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-2-one.
What is the SMILES notation for (3S,5R,5aR,9aR)-3a-hydroxy-5-methoxy-3-methyl-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-2-one?
The canonical SMILES for (3S,5R,5aR,9aR)-3a-hydroxy-5-methoxy-3-methyl-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-2-one is CO[C@@H]1CC2(O)[C@H](C)C(=O)O[C@@]23CC=CC[C@H]13.
What is the InChIKey of (3S,5R,5aR,9aR)-3a-hydroxy-5-methoxy-3-methyl-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-2-one?
The InChIKey is JILHRMSSMCIUMK-UPANNDLLSA-N. The full InChI is InChI=1S/C13H18O4/c1-8-11(14)17-13-6-4-3-5-9(13)10(16-2)7-12(8,13)15/h3-4,8-10,15H,5-7H2,1-2H3/t8-,9-,10-,12?,13-/m1/s1.
What are the key properties of (3S,5R,5aR,9aR)-3a-hydroxy-5-methoxy-3-methyl-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-2-one?
(3S,5R,5aR,9aR)-3a-hydroxy-5-methoxy-3-methyl-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-2-one has a molecular weight of 238.28 g/mol, XLogP of 1.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,5aR,9aR)-3a-hydroxy-5-methoxy-3-methyl-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-2-one is sourced from PubChem (CID 166753510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).