(3aS,7aR)-4-chloro-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran

C8H13ClO — CID 131115211

IUPAC(3aS,7aR)-4-chloro-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran
SMILESClC1CCC[C@H]2COC[C@@H]12
InChIInChI=1S/C8H13ClO/c9-8-3-1-2-6-4-10-5-7(6)8/h6-8H,1-5H2/t6-,7+,8?/m0/s1
InChIKeyRRWWOVRTCIKWIJ-KJFJCRTCSA-N
MW160.64 g/mol
LogP2.04
Rot. Bonds

About (3aS,7aR)-4-chloro-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran

(3aS,7aR)-4-chloro-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran (PubChem CID 131115211) has the molecular formula C8H13ClO and a molecular weight of 160.64 g/mol. Its IUPAC name is (3aS,7aR)-4-chloro-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran.

Molecular Properties

Compound Name(3aS,7aR)-4-chloro-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran
PubChem CID131115211
Molecular FormulaC8H13ClO
Molecular Weight160.64 g/mol
Exact Mass160.07
IUPAC Name(3aS,7aR)-4-chloro-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran
SMILESClC1CCC[C@H]2COC[C@@H]12
InChIInChI=1S/C8H13ClO/c9-8-3-1-2-6-4-10-5-7(6)8/h6-8H,1-5H2/t6-,7+,8?/m0/s1
InChIKeyRRWWOVRTCIKWIJ-KJFJCRTCSA-N
XLogP2.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.64
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3aS,7aR)-4-chloro-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran with MolForge

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Related Compounds

2-Chloro-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
CID 141333867
4-Chloro-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran
CID 13142614
(3aR,4S,7aS)-4-chloro-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran
CID 44719280
3-(2-Chlorocyclohexyl)oxolane
CID 63564398
3-(3-Chlorocyclohexyl)oxolane
CID 64515915
3-(Chloromethyl)-octahydro-1-benzofuran
CID 165791848

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-4-chloro-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran?
The IUPAC name of (3aS,7aR)-4-chloro-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran (CID 131115211) is (3aS,7aR)-4-chloro-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran.
What is the SMILES notation for (3aS,7aR)-4-chloro-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran?
The canonical SMILES for (3aS,7aR)-4-chloro-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran is ClC1CCC[C@H]2COC[C@@H]12.
What is the InChIKey of (3aS,7aR)-4-chloro-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran?
The InChIKey is RRWWOVRTCIKWIJ-KJFJCRTCSA-N. The full InChI is InChI=1S/C8H13ClO/c9-8-3-1-2-6-4-10-5-7(6)8/h6-8H,1-5H2/t6-,7+,8?/m0/s1.
What are the key properties of (3aS,7aR)-4-chloro-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran?
(3aS,7aR)-4-chloro-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran has a molecular weight of 160.64 g/mol, XLogP of 2.04, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-4-chloro-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran is sourced from PubChem (CID 131115211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).