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

C8H11ClO2 — CID 102192939

IUPAC(3aR,7S,7aS)-7-chloro-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
SMILESO=C1C[C@H]2CCC[C@H](Cl)[C@H]2O1
InChIInChI=1S/C8H11ClO2/c9-6-3-1-2-5-4-7(10)11-8(5)6/h5-6,8H,1-4H2/t5-,6+,8+/m1/s1
InChIKeyOZUNBKMJCDYUHT-CHKWXVPMSA-N
MW174.63 g/mol
LogP1.71
Rot. Bonds

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

(3aR,7S,7aS)-7-chloro-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one (PubChem CID 102192939) has the molecular formula C8H11ClO2 and a molecular weight of 174.63 g/mol. Its IUPAC name is (3aR,7S,7aS)-7-chloro-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name(3aR,7S,7aS)-7-chloro-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
PubChem CID102192939
Molecular FormulaC8H11ClO2
Molecular Weight174.63 g/mol
Exact Mass174.04
IUPAC Name(3aR,7S,7aS)-7-chloro-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
SMILESO=C1C[C@H]2CCC[C@H](Cl)[C@H]2O1
InChIInChI=1S/C8H11ClO2/c9-6-3-1-2-5-4-7(10)11-8(5)6/h5-6,8H,1-4H2/t5-,6+,8+/m1/s1
InChIKeyOZUNBKMJCDYUHT-CHKWXVPMSA-N
XLogP1.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.63
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

3,3-Dichlorohexahydro-3H-benzofuran-2-one
CID 12519115
3-Butyl-5-(chloromethyl)oxolan-2-one
CID 12007661
(3aR,4R,7aR)-3,3,4-trichloro-7a-deuterio-4,5,6,7-tetrahydro-3aH-1-benzofuran-2-one
CID 135037229
(3aR,4R,7aR)-3,3,4-trichloro-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
CID 135037265
3-Chlorohexahydro-3H-benzofuran-2-one
CID 25076554
3-Chlorohexahydro-3-methyl-3H-benzofuran-2-one
CID 44153167
3-(Chloromethyl)-2-oxaspiro[4.5]decan-1-one
CID 11159994
(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
7-Chloro-3a,5-dimethyl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
CID 163579029
7a-(1-Chloroethyl)-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one
CID 177710065
Ethyl 7-chloro-2-oxooctahydro-1-benzofuran-3-carboxylate
CID 13229676
(3aR,7aS)-3,3-dichloro-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
CID 71407920

Frequently Asked Questions

What is the IUPAC name of (3aR,7S,7aS)-7-chloro-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
The IUPAC name of (3aR,7S,7aS)-7-chloro-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one (CID 102192939) is (3aR,7S,7aS)-7-chloro-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one.
What is the SMILES notation for (3aR,7S,7aS)-7-chloro-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
The canonical SMILES for (3aR,7S,7aS)-7-chloro-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one is O=C1C[C@H]2CCC[C@H](Cl)[C@H]2O1.
What is the InChIKey of (3aR,7S,7aS)-7-chloro-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
The InChIKey is OZUNBKMJCDYUHT-CHKWXVPMSA-N. The full InChI is InChI=1S/C8H11ClO2/c9-6-3-1-2-5-4-7(10)11-8(5)6/h5-6,8H,1-4H2/t5-,6+,8+/m1/s1.
What are the key properties of (3aR,7S,7aS)-7-chloro-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
(3aR,7S,7aS)-7-chloro-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one has a molecular weight of 174.63 g/mol, XLogP of 1.71, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7S,7aS)-7-chloro-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one is sourced from PubChem (CID 102192939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).