3a-chloro-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one

C8H11ClO2 — CID 102192945

IUPAC3a-chloro-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
SMILESO=C1CC2(Cl)CCCCC2O1
InChIInChI=1S/C8H11ClO2/c9-8-4-2-1-3-6(8)11-7(10)5-8/h6H,1-5H2
InChIKeyUDIBHYXPAWCQOK-UHFFFAOYSA-N
MW174.63 g/mol
LogP1.85
Rot. Bonds

About 3a-chloro-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one

3a-chloro-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one (PubChem CID 102192945) has the molecular formula C8H11ClO2 and a molecular weight of 174.63 g/mol. Its IUPAC name is 3a-chloro-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one.

Molecular Properties

Compound Name3a-chloro-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
PubChem CID102192945
Molecular FormulaC8H11ClO2
Molecular Weight174.63 g/mol
Exact Mass174.04
IUPAC Name3a-chloro-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
SMILESO=C1CC2(Cl)CCCCC2O1
InChIInChI=1S/C8H11ClO2/c9-8-4-2-1-3-6(8)11-7(10)5-8/h6H,1-5H2
InChIKeyUDIBHYXPAWCQOK-UHFFFAOYSA-N
XLogP1.85
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 ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2(3H)-Benzofuranone, hexahydro-
CID 95391
2(3H)-Benzofuranone, hexahydro-, (3aR,7aS)-rel-
CID 221612
trans-Hexahydro-2h-benzofuranone
CID 13000825
cis-7-Oxabicyclo[4.3.0]nonan-8-one
CID 10942518
(3As,7as)-hexahydrobenzofuran-2(3h)-one
CID 11062472
(7aS)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 60065571
3,3-Dichlorohexahydro-3H-benzofuran-2-one
CID 12519115
(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

Frequently Asked Questions

What is the IUPAC name of 3a-chloro-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one?
The IUPAC name of 3a-chloro-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one (CID 102192945) is 3a-chloro-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one.
What is the SMILES notation for 3a-chloro-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one?
The canonical SMILES for 3a-chloro-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one is O=C1CC2(Cl)CCCCC2O1.
What is the InChIKey of 3a-chloro-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one?
The InChIKey is UDIBHYXPAWCQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClO2/c9-8-4-2-1-3-6(8)11-7(10)5-8/h6H,1-5H2.
What are the key properties of 3a-chloro-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one?
3a-chloro-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one has a molecular weight of 174.63 g/mol, XLogP of 1.85, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-chloro-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one is sourced from PubChem (CID 102192945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).