(3aR,8bS)-5-bromo-8-methyl-3,3a,4,5,6,7,8,8b-octahydroindeno[1,2-b]furan-2-one

C12H15BrO2 — CID 11086854

IUPAC(3aR,8bS)-5-bromo-8-methyl-3,3a,4,5,6,7,8,8b-octahydroindeno[1,2-b]furan-2-one
SMILESCC1CCC(Br)C2=C1[C@H]1OC(=O)C[C@H]1C2
InChIInChI=1S/C12H15BrO2/c1-6-2-3-9(13)8-4-7-5-10(14)15-12(7)11(6)8/h6-7,9,12H,2-5H2,1H3/t6?,7-,9?,12+/m1/s1
InChIKeyDIRQSJURWTYTIC-PHNZVPJQSA-N
MW271.15 g/mol
LogP2.81
Rot. Bonds

About (3aR,8bS)-5-bromo-8-methyl-3,3a,4,5,6,7,8,8b-octahydroindeno[1,2-b]furan-2-one

(3aR,8bS)-5-bromo-8-methyl-3,3a,4,5,6,7,8,8b-octahydroindeno[1,2-b]furan-2-one (PubChem CID 11086854) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is (3aR,8bS)-5-bromo-8-methyl-3,3a,4,5,6,7,8,8b-octahydroindeno[1,2-b]furan-2-one.

Molecular Properties

Compound Name(3aR,8bS)-5-bromo-8-methyl-3,3a,4,5,6,7,8,8b-octahydroindeno[1,2-b]furan-2-one
PubChem CID11086854
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name(3aR,8bS)-5-bromo-8-methyl-3,3a,4,5,6,7,8,8b-octahydroindeno[1,2-b]furan-2-one
SMILESCC1CCC(Br)C2=C1[C@H]1OC(=O)C[C@H]1C2
InChIInChI=1S/C12H15BrO2/c1-6-2-3-9(13)8-4-7-5-10(14)15-12(7)11(6)8/h6-7,9,12H,2-5H2,1H3/t6?,7-,9?,12+/m1/s1
InChIKeyDIRQSJURWTYTIC-PHNZVPJQSA-N
XLogP2.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

Npc35233
CID 605626
(3aR,8bS)-8,8-dimethyl-3a,4,5,6,7,8b-hexahydro-3H-indeno[1,2-b]furan-2-one
CID 10608366
(3aR,8S,8bS)-8-methyl-3,3a,4,5,6,7,8,8b-octahydroindeno[1,2-b]furan-2-one
CID 11052483
Ethyl 2-(bromomethyl)-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate
CID 11601709
(3aR,8R,8bS)-8-methyl-3,3a,4,5,6,7,8,8b-octahydroindeno[1,2-b]furan-2-one
CID 102067900
8,8-dimethyl-3a,4,5,6,7,8b-hexahydro-3H-indeno[1,2-b]furan-2-one;ethane
CID 144097021
(3E,4R,5R)-3-(1-bromoethylidene)-4-(bromomethyl)-5-butyloxolan-2-one
CID 10246603
(3E,4R,5R)-3-(1-bromoethylidene)-4-(bromomethyl)-5-propyloxolan-2-one
CID 10426502
(3aS,8S,8bR)-8-methyl-3,3a,4,5,6,7,8,8b-octahydroindeno[1,2-b]furan-2-one
CID 11063257
(3aR,8bS)-3a,4,4,5,5-pentadeuterio-8,8-dimethyl-3,6,7,8b-tetrahydroindeno[1,2-b]furan-2-one
CID 50940809
(3aS,8bR)-8,8-dimethyl-3a,4,5,6,7,8b-hexahydro-3H-indeno[1,2-b]furan-2-one
CID 100932455
(3aS,8R,8bR)-8-methyl-3,3a,4,5,6,7,8,8b-octahydroindeno[1,2-b]furan-2-one
CID 102068418

Frequently Asked Questions

What is the IUPAC name of (3aR,8bS)-5-bromo-8-methyl-3,3a,4,5,6,7,8,8b-octahydroindeno[1,2-b]furan-2-one?
The IUPAC name of (3aR,8bS)-5-bromo-8-methyl-3,3a,4,5,6,7,8,8b-octahydroindeno[1,2-b]furan-2-one (CID 11086854) is (3aR,8bS)-5-bromo-8-methyl-3,3a,4,5,6,7,8,8b-octahydroindeno[1,2-b]furan-2-one.
What is the SMILES notation for (3aR,8bS)-5-bromo-8-methyl-3,3a,4,5,6,7,8,8b-octahydroindeno[1,2-b]furan-2-one?
The canonical SMILES for (3aR,8bS)-5-bromo-8-methyl-3,3a,4,5,6,7,8,8b-octahydroindeno[1,2-b]furan-2-one is CC1CCC(Br)C2=C1[C@H]1OC(=O)C[C@H]1C2.
What is the InChIKey of (3aR,8bS)-5-bromo-8-methyl-3,3a,4,5,6,7,8,8b-octahydroindeno[1,2-b]furan-2-one?
The InChIKey is DIRQSJURWTYTIC-PHNZVPJQSA-N. The full InChI is InChI=1S/C12H15BrO2/c1-6-2-3-9(13)8-4-7-5-10(14)15-12(7)11(6)8/h6-7,9,12H,2-5H2,1H3/t6?,7-,9?,12+/m1/s1.
What are the key properties of (3aR,8bS)-5-bromo-8-methyl-3,3a,4,5,6,7,8,8b-octahydroindeno[1,2-b]furan-2-one?
(3aR,8bS)-5-bromo-8-methyl-3,3a,4,5,6,7,8,8b-octahydroindeno[1,2-b]furan-2-one has a molecular weight of 271.15 g/mol, XLogP of 2.81, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8bS)-5-bromo-8-methyl-3,3a,4,5,6,7,8,8b-octahydroindeno[1,2-b]furan-2-one is sourced from PubChem (CID 11086854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).