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

C11H17ClO2 — CID 15828402

IUPAC(3aS,7aR)-7a-(3-chloropropyl)-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one
SMILESO=C1C[C@@H]2CCCC[C@]2(CCCCl)O1
InChIInChI=1S/C11H17ClO2/c12-7-3-6-11-5-2-1-4-9(11)8-10(13)14-11/h9H,1-8H2/t9-,11+/m0/s1
InChIKeyPWYFHWZOBGOJFW-GXSJLCMTSA-N
MW216.71 g/mol
LogP2.88
Rot. Bonds3

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

(3aS,7aR)-7a-(3-chloropropyl)-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one (PubChem CID 15828402) has the molecular formula C11H17ClO2 and a molecular weight of 216.71 g/mol. Its IUPAC name is (3aS,7aR)-7a-(3-chloropropyl)-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one.

Molecular Properties

Compound Name(3aS,7aR)-7a-(3-chloropropyl)-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one
PubChem CID15828402
Molecular FormulaC11H17ClO2
Molecular Weight216.71 g/mol
Exact Mass216.09
IUPAC Name(3aS,7aR)-7a-(3-chloropropyl)-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one
SMILESO=C1C[C@@H]2CCCC[C@]2(CCCCl)O1
InChIInChI=1S/C11H17ClO2/c12-7-3-6-11-5-2-1-4-9(11)8-10(13)14-11/h9H,1-8H2/t9-,11+/m0/s1
InChIKeyPWYFHWZOBGOJFW-GXSJLCMTSA-N
XLogP2.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.71
LogP ≤ 52.88
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

(3aS,7aS)-7a-[2-(3-chloropropyl)phenyl]-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one
CID 10803620
(1S,5R)-5-(3-chloropropyl)bicyclo[3.2.0]heptan-6-one
CID 11106076
2-[[(3aS,7aS)-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-yl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
CID 166255223
2-(chloromethyl)-2-cyclohexyloxane
CID 126987668
N-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2,2,2-trifluoroacetamide
CID 58762776
(3aR,9aS,9bR)-3a,9a-dimethyl-4,5,5a,6,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-one
CID 143398960
6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione
CID 11779681
6-[2-chloro-4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]phenyl]-6-methyloxane-2,4-dione
CID 10388900
2-chloro-2-cyclobutyl-1,3-dioxane-4,6-dione
CID 69248998
(3aR,7aS)-N-benzyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-carboxamide
CID 132509501
3-(2-cyclohexyl-4,6-dioxooxan-2-yl)-N-ethenylpropanethioamide
CID 142827931
1-[3-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)propyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 122603320

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-7a-(3-chloropropyl)-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one?
The IUPAC name of (3aS,7aR)-7a-(3-chloropropyl)-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one (CID 15828402) is (3aS,7aR)-7a-(3-chloropropyl)-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one.
What is the SMILES notation for (3aS,7aR)-7a-(3-chloropropyl)-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one?
The canonical SMILES for (3aS,7aR)-7a-(3-chloropropyl)-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one is O=C1C[C@@H]2CCCC[C@]2(CCCCl)O1.
What is the InChIKey of (3aS,7aR)-7a-(3-chloropropyl)-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one?
The InChIKey is PWYFHWZOBGOJFW-GXSJLCMTSA-N. The full InChI is InChI=1S/C11H17ClO2/c12-7-3-6-11-5-2-1-4-9(11)8-10(13)14-11/h9H,1-8H2/t9-,11+/m0/s1.
What are the key properties of (3aS,7aR)-7a-(3-chloropropyl)-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one?
(3aS,7aR)-7a-(3-chloropropyl)-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one has a molecular weight of 216.71 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-7a-(3-chloropropyl)-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one is sourced from PubChem (CID 15828402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).