(3aR,7aR)-3-chloro-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one

C10H15ClO2 — CID 163680174

IUPAC(3aR,7aR)-3-chloro-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
SMILESCC1CC[C@@H]2[C@@H](C1)OC(=O)C2(C)Cl
InChIInChI=1S/C10H15ClO2/c1-6-3-4-7-8(5-6)13-9(12)10(7,2)11/h6-8H,3-5H2,1-2H3/t6?,7-,8-,10?/m1/s1
InChIKeyJKDZTJRGCWKOLZ-FATLICPNSA-N
MW202.68 g/mol
LogP2.35
Rot. Bonds

About (3aR,7aR)-3-chloro-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one

(3aR,7aR)-3-chloro-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one (PubChem CID 163680174) has the molecular formula C10H15ClO2 and a molecular weight of 202.68 g/mol. Its IUPAC name is (3aR,7aR)-3-chloro-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one.

Molecular Properties

Compound Name(3aR,7aR)-3-chloro-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
PubChem CID163680174
Molecular FormulaC10H15ClO2
Molecular Weight202.68 g/mol
Exact Mass202.08
IUPAC Name(3aR,7aR)-3-chloro-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
SMILESCC1CC[C@@H]2[C@@H](C1)OC(=O)C2(C)Cl
InChIInChI=1S/C10H15ClO2/c1-6-3-4-7-8(5-6)13-9(12)10(7,2)11/h6-8H,3-5H2,1-2H3/t6?,7-,8-,10?/m1/s1
InChIKeyJKDZTJRGCWKOLZ-FATLICPNSA-N
XLogP2.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.68
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aR,7aR)-3-chloro-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one with MolForge

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Launch Full Analysis

Related Compounds

Dihydromintlactone
CID 14344497
(3R,3aS,6R,7aR)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 11194558
(3R,3aR,6R,7aS)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 14344495
(3S,3aS,6R,7aR)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 15605914
(3S,3aS,6R,7[a]R)-Perhydro-3,6-dimethyl-benzo-[b]-furan-2-one
CID 21592676
(3aR,6S,7aS)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 135045203
3,3-Dichlorohexahydro-3H-benzofuran-2-one
CID 12519115
(6R)-Hexahydro-3,6-dimethyl-2(3H)-benzofuranone
CID 67027459
(3R,3aR,6R,7[a]S)-Perhydro-3,6-dimethyl-benzo-[b]-furan-2-one
CID 14344493
(3R,3aS,6R,7[a]R)-Perhydro-3,6-dimethyl-benzo-[b]-furan-2-one
CID 14344496
(3S,3aR,6R,7aS)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 14344494
(3aR,6S,7aR)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 11041108

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-3-chloro-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one?
The IUPAC name of (3aR,7aR)-3-chloro-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one (CID 163680174) is (3aR,7aR)-3-chloro-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one.
What is the SMILES notation for (3aR,7aR)-3-chloro-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one?
The canonical SMILES for (3aR,7aR)-3-chloro-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one is CC1CC[C@@H]2[C@@H](C1)OC(=O)C2(C)Cl.
What is the InChIKey of (3aR,7aR)-3-chloro-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one?
The InChIKey is JKDZTJRGCWKOLZ-FATLICPNSA-N. The full InChI is InChI=1S/C10H15ClO2/c1-6-3-4-7-8(5-6)13-9(12)10(7,2)11/h6-8H,3-5H2,1-2H3/t6?,7-,8-,10?/m1/s1.
What are the key properties of (3aR,7aR)-3-chloro-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one?
(3aR,7aR)-3-chloro-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one has a molecular weight of 202.68 g/mol, XLogP of 2.35, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-3-chloro-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one is sourced from PubChem (CID 163680174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).