(3aS,8S,8bR)-8-methyl-3,3a,4,5,6,7,8,8b-octahydroindeno[1,2-b]furan-2-one

C12H16O2 — CID 11063257

IUPAC(3aS,8S,8bR)-8-methyl-3,3a,4,5,6,7,8,8b-octahydroindeno[1,2-b]furan-2-one
SMILESC[C@H]1CCCC2=C1[C@@H]1OC(=O)C[C@@H]1C2
InChIInChI=1S/C12H16O2/c1-7-3-2-4-8-5-9-6-10(13)14-12(9)11(7)8/h7,9,12H,2-6H2,1H3/t7-,9-,12+/m0/s1
InChIKeyZQSJIYRFCXIQSR-QOSJWCAFSA-N
MW192.26 g/mol
LogP2.44
Rot. Bonds

About (3aS,8S,8bR)-8-methyl-3,3a,4,5,6,7,8,8b-octahydroindeno[1,2-b]furan-2-one

(3aS,8S,8bR)-8-methyl-3,3a,4,5,6,7,8,8b-octahydroindeno[1,2-b]furan-2-one (PubChem CID 11063257) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is (3aS,8S,8bR)-8-methyl-3,3a,4,5,6,7,8,8b-octahydroindeno[1,2-b]furan-2-one.

Molecular Properties

Compound Name(3aS,8S,8bR)-8-methyl-3,3a,4,5,6,7,8,8b-octahydroindeno[1,2-b]furan-2-one
PubChem CID11063257
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name(3aS,8S,8bR)-8-methyl-3,3a,4,5,6,7,8,8b-octahydroindeno[1,2-b]furan-2-one
SMILESC[C@H]1CCCC2=C1[C@@H]1OC(=O)C[C@@H]1C2
InChIInChI=1S/C12H16O2/c1-7-3-2-4-8-5-9-6-10(13)14-12(9)11(7)8/h7,9,12H,2-6H2,1H3/t7-,9-,12+/m0/s1
InChIKeyZQSJIYRFCXIQSR-QOSJWCAFSA-N
XLogP2.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3aS,8S,8bR)-8-methyl-3,3a,4,5,6,7,8,8b-octahydroindeno[1,2-b]furan-2-one?
The IUPAC name of (3aS,8S,8bR)-8-methyl-3,3a,4,5,6,7,8,8b-octahydroindeno[1,2-b]furan-2-one (CID 11063257) is (3aS,8S,8bR)-8-methyl-3,3a,4,5,6,7,8,8b-octahydroindeno[1,2-b]furan-2-one.
What is the SMILES notation for (3aS,8S,8bR)-8-methyl-3,3a,4,5,6,7,8,8b-octahydroindeno[1,2-b]furan-2-one?
The canonical SMILES for (3aS,8S,8bR)-8-methyl-3,3a,4,5,6,7,8,8b-octahydroindeno[1,2-b]furan-2-one is C[C@H]1CCCC2=C1[C@@H]1OC(=O)C[C@@H]1C2.
What is the InChIKey of (3aS,8S,8bR)-8-methyl-3,3a,4,5,6,7,8,8b-octahydroindeno[1,2-b]furan-2-one?
The InChIKey is ZQSJIYRFCXIQSR-QOSJWCAFSA-N. The full InChI is InChI=1S/C12H16O2/c1-7-3-2-4-8-5-9-6-10(13)14-12(9)11(7)8/h7,9,12H,2-6H2,1H3/t7-,9-,12+/m0/s1.
What are the key properties of (3aS,8S,8bR)-8-methyl-3,3a,4,5,6,7,8,8b-octahydroindeno[1,2-b]furan-2-one?
(3aS,8S,8bR)-8-methyl-3,3a,4,5,6,7,8,8b-octahydroindeno[1,2-b]furan-2-one has a molecular weight of 192.26 g/mol, XLogP of 2.44, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8S,8bR)-8-methyl-3,3a,4,5,6,7,8,8b-octahydroindeno[1,2-b]furan-2-one is sourced from PubChem (CID 11063257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).