(3aR,8bS)-3a,4,4,5,5-pentadeuterio-8,8-dimethyl-3,6,7,8b-tetrahydroindeno[1,2-b]furan-2-one

C13H18O2 — CID 50940809

IUPAC(3aR,8bS)-3a,4,4,5,5-pentadeuterio-8,8-dimethyl-3,6,7,8b-tetrahydroindeno[1,2-b]furan-2-one
SMILES[2H]C1([2H])CCC(C)(C)C2=C1C([2H])([2H])[C@]1([2H])CC(=O)O[C@H]21
InChIInChI=1S/C13H18O2/c1-13(2)5-3-4-8-6-9-7-10(14)15-12(9)11(8)13/h9,12H,3-7H2,1-2H3/t9-,12+/m1/s1/i4D2,6D2,9D
InChIKeyAFUVERHXBGWDBX-UYMIJIOASA-N
MW211.32 g/mol
LogP2.83
Rot. Bonds

About (3aR,8bS)-3a,4,4,5,5-pentadeuterio-8,8-dimethyl-3,6,7,8b-tetrahydroindeno[1,2-b]furan-2-one

(3aR,8bS)-3a,4,4,5,5-pentadeuterio-8,8-dimethyl-3,6,7,8b-tetrahydroindeno[1,2-b]furan-2-one (PubChem CID 50940809) has the molecular formula C13H18O2 and a molecular weight of 211.32 g/mol. Its IUPAC name is (3aR,8bS)-3a,4,4,5,5-pentadeuterio-8,8-dimethyl-3,6,7,8b-tetrahydroindeno[1,2-b]furan-2-one.

Molecular Properties

Compound Name(3aR,8bS)-3a,4,4,5,5-pentadeuterio-8,8-dimethyl-3,6,7,8b-tetrahydroindeno[1,2-b]furan-2-one
PubChem CID50940809
Molecular FormulaC13H18O2
Molecular Weight211.32 g/mol
Exact Mass211.16
IUPAC Name(3aR,8bS)-3a,4,4,5,5-pentadeuterio-8,8-dimethyl-3,6,7,8b-tetrahydroindeno[1,2-b]furan-2-one
SMILES[2H]C1([2H])CCC(C)(C)C2=C1C([2H])([2H])[C@]1([2H])CC(=O)O[C@H]21
InChIInChI=1S/C13H18O2/c1-13(2)5-3-4-8-6-9-7-10(14)15-12(9)11(8)13/h9,12H,3-7H2,1-2H3/t9-,12+/m1/s1/i4D2,6D2,9D
InChIKeyAFUVERHXBGWDBX-UYMIJIOASA-N
XLogP2.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.32
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aR,8bS)-3a,4,4,5,5-pentadeuterio-8,8-dimethyl-3,6,7,8b-tetrahydroindeno[1,2-b]furan-2-one with MolForge

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Related Compounds

Npc35233
CID 605626
Strigolactone ABC-rings
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CID 101317804
3,3,6-Trimethyl-10-methylidene-3a,4,5,8,9,10a-hexahydrocyclonona[b]furan-2-one
CID 162932484
(3aR,6Z,10aS)-3,3,6-trimethyl-10-methylidene-3a,4,5,8,9,10a-hexahydrocyclonona[b]furan-2-one
CID 162932485
(3aS,7aS)-3a,6-Dimethyl-3a,4,5,7a-tetrahydro-1-benzofuran-2(3H)-one
CID 71361095
(3aR,8bS)-8,8-dimethyl-3a,4,5,6,7,8b-hexahydro-3H-indeno[1,2-b]furan-2-one
CID 10608366
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CID 12190395
[2,4,4-Trimethyl-3-(3-oxobutyl)cyclohex-2-en-1-yl] acetate
CID 15601965
Menthalactone, analytical standard
CID 59824267
methyl (3aS,8bR)-2-oxo-4,5,6,7,8,8b-hexahydro-3H-indeno[1,2-b]furan-3a-carboxylate
CID 145548362
3-butyl-5,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
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Frequently Asked Questions

What is the IUPAC name of (3aR,8bS)-3a,4,4,5,5-pentadeuterio-8,8-dimethyl-3,6,7,8b-tetrahydroindeno[1,2-b]furan-2-one?
The IUPAC name of (3aR,8bS)-3a,4,4,5,5-pentadeuterio-8,8-dimethyl-3,6,7,8b-tetrahydroindeno[1,2-b]furan-2-one (CID 50940809) is (3aR,8bS)-3a,4,4,5,5-pentadeuterio-8,8-dimethyl-3,6,7,8b-tetrahydroindeno[1,2-b]furan-2-one.
What is the SMILES notation for (3aR,8bS)-3a,4,4,5,5-pentadeuterio-8,8-dimethyl-3,6,7,8b-tetrahydroindeno[1,2-b]furan-2-one?
The canonical SMILES for (3aR,8bS)-3a,4,4,5,5-pentadeuterio-8,8-dimethyl-3,6,7,8b-tetrahydroindeno[1,2-b]furan-2-one is [2H]C1([2H])CCC(C)(C)C2=C1C([2H])([2H])[C@]1([2H])CC(=O)O[C@H]21.
What is the InChIKey of (3aR,8bS)-3a,4,4,5,5-pentadeuterio-8,8-dimethyl-3,6,7,8b-tetrahydroindeno[1,2-b]furan-2-one?
The InChIKey is AFUVERHXBGWDBX-UYMIJIOASA-N. The full InChI is InChI=1S/C13H18O2/c1-13(2)5-3-4-8-6-9-7-10(14)15-12(9)11(8)13/h9,12H,3-7H2,1-2H3/t9-,12+/m1/s1/i4D2,6D2,9D.
What are the key properties of (3aR,8bS)-3a,4,4,5,5-pentadeuterio-8,8-dimethyl-3,6,7,8b-tetrahydroindeno[1,2-b]furan-2-one?
(3aR,8bS)-3a,4,4,5,5-pentadeuterio-8,8-dimethyl-3,6,7,8b-tetrahydroindeno[1,2-b]furan-2-one has a molecular weight of 211.32 g/mol, XLogP of 2.83, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8bS)-3a,4,4,5,5-pentadeuterio-8,8-dimethyl-3,6,7,8b-tetrahydroindeno[1,2-b]furan-2-one is sourced from PubChem (CID 50940809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).