(3aR,6R,7S,7aS)-7-chloro-3a-methyl-6-propan-2-yl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one

C12H19ClO2 — CID 102132816

IUPAC(3aR,6R,7S,7aS)-7-chloro-3a-methyl-6-propan-2-yl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
SMILESCC(C)[C@H]1CC[C@]2(C)CC(=O)O[C@@H]2[C@H]1Cl
InChIInChI=1S/C12H19ClO2/c1-7(2)8-4-5-12(3)6-9(14)15-11(12)10(8)13/h7-8,10-11H,4-6H2,1-3H3/t8-,10+,11-,12-/m1/s1
InChIKeyHNXLOFAQRDXBIE-SASUGWTJSA-N
MW230.73 g/mol
LogP2.98
Rot. Bonds1

About (3aR,6R,7S,7aS)-7-chloro-3a-methyl-6-propan-2-yl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one

(3aR,6R,7S,7aS)-7-chloro-3a-methyl-6-propan-2-yl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one (PubChem CID 102132816) has the molecular formula C12H19ClO2 and a molecular weight of 230.73 g/mol. Its IUPAC name is (3aR,6R,7S,7aS)-7-chloro-3a-methyl-6-propan-2-yl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one.

Molecular Properties

Compound Name(3aR,6R,7S,7aS)-7-chloro-3a-methyl-6-propan-2-yl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
PubChem CID102132816
Molecular FormulaC12H19ClO2
Molecular Weight230.73 g/mol
Exact Mass230.11
IUPAC Name(3aR,6R,7S,7aS)-7-chloro-3a-methyl-6-propan-2-yl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
SMILESCC(C)[C@H]1CC[C@]2(C)CC(=O)O[C@@H]2[C@H]1Cl
InChIInChI=1S/C12H19ClO2/c1-7(2)8-4-5-12(3)6-9(14)15-11(12)10(8)13/h7-8,10-11H,4-6H2,1-3H3/t8-,10+,11-,12-/m1/s1
InChIKeyHNXLOFAQRDXBIE-SASUGWTJSA-N
XLogP2.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.73
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aR,6R,7S,7aS)-7-chloro-3a-methyl-6-propan-2-yl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one with MolForge

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Launch Full Analysis

Related Compounds

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(3S,3aR,4aS,5S,6R,8aR,9aS)-6-chloro-3,5,8a-trimethyl-3,3a,4,4a,5,6,7,8,9,9a-decahydrobenzo[f][1]benzofuran-2-one
CID 21727225
(3aS,5S,7aS)-5-chloro-4,4,7a-trimethyl-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one
CID 56959303
5-chloro-4,4,7a-trimethyl-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one
CID 76449063
(3aR,6R,7aR)-3-chloro-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
CID 126687330
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CID 163579029
(3aR,7aR)-3-chloro-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
CID 163680174
7-Chloro-3a-methyl-3-oxooctahydro-2-benzofuran-4-yl acetate
CID 4231776
4-Chloro-1,8-dimethyl-6-oxabicyclo[3.2.1]octan-7-one
CID 12734805
(1R,4R,5R)-4-chloro-1,8-dimethyl-6-oxabicyclo[3.2.1]octan-7-one
CID 12734806
(3S,3aS,5aS,8R,9S,9aS,9bS)-8-chloro-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-2-one
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Frequently Asked Questions

What is the IUPAC name of (3aR,6R,7S,7aS)-7-chloro-3a-methyl-6-propan-2-yl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one?
The IUPAC name of (3aR,6R,7S,7aS)-7-chloro-3a-methyl-6-propan-2-yl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one (CID 102132816) is (3aR,6R,7S,7aS)-7-chloro-3a-methyl-6-propan-2-yl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one.
What is the SMILES notation for (3aR,6R,7S,7aS)-7-chloro-3a-methyl-6-propan-2-yl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one?
The canonical SMILES for (3aR,6R,7S,7aS)-7-chloro-3a-methyl-6-propan-2-yl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one is CC(C)[C@H]1CC[C@]2(C)CC(=O)O[C@@H]2[C@H]1Cl.
What is the InChIKey of (3aR,6R,7S,7aS)-7-chloro-3a-methyl-6-propan-2-yl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one?
The InChIKey is HNXLOFAQRDXBIE-SASUGWTJSA-N. The full InChI is InChI=1S/C12H19ClO2/c1-7(2)8-4-5-12(3)6-9(14)15-11(12)10(8)13/h7-8,10-11H,4-6H2,1-3H3/t8-,10+,11-,12-/m1/s1.
What are the key properties of (3aR,6R,7S,7aS)-7-chloro-3a-methyl-6-propan-2-yl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one?
(3aR,6R,7S,7aS)-7-chloro-3a-methyl-6-propan-2-yl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one has a molecular weight of 230.73 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,7S,7aS)-7-chloro-3a-methyl-6-propan-2-yl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one is sourced from PubChem (CID 102132816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).