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

C17H21ClO2 — CID 10803620

IUPAC(3aS,7aS)-7a-[2-(3-chloropropyl)phenyl]-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one
SMILESO=C1C[C@@H]2CCCC[C@]2(c2ccccc2CCCCl)O1
InChIInChI=1S/C17H21ClO2/c18-11-5-7-13-6-1-2-9-15(13)17-10-4-3-8-14(17)12-16(19)20-17/h1-2,6,9,14H,3-5,7-8,10-12H2/t14-,17-/m0/s1
InChIKeyQZAKTFUNJBNLOR-YOEHRIQHSA-N
MW292.81 g/mol
LogP4.19
Rot. Bonds4

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

(3aS,7aS)-7a-[2-(3-chloropropyl)phenyl]-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one (PubChem CID 10803620) has the molecular formula C17H21ClO2 and a molecular weight of 292.81 g/mol. Its IUPAC name is (3aS,7aS)-7a-[2-(3-chloropropyl)phenyl]-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one.

Molecular Properties

Compound Name(3aS,7aS)-7a-[2-(3-chloropropyl)phenyl]-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one
PubChem CID10803620
Molecular FormulaC17H21ClO2
Molecular Weight292.81 g/mol
Exact Mass292.12
IUPAC Name(3aS,7aS)-7a-[2-(3-chloropropyl)phenyl]-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one
SMILESO=C1C[C@@H]2CCCC[C@]2(c2ccccc2CCCCl)O1
InChIInChI=1S/C17H21ClO2/c18-11-5-7-13-6-1-2-9-15(13)17-10-4-3-8-14(17)12-16(19)20-17/h1-2,6,9,14H,3-5,7-8,10-12H2/t14-,17-/m0/s1
InChIKeyQZAKTFUNJBNLOR-YOEHRIQHSA-N
XLogP4.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.81
LogP ≤ 54.19
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,7aR)-7a-(3-chloropropyl)-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one
CID 15828402
(3aR,7aS)-N-benzyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-carboxamide
CID 132509501
2-[2-(3-chloropropyl)phenyl]ethanamine
CID 67894995
(3aS,8bR)-8b-methyl-3a,4-dihydro-3H-indeno[1,2-b]furan-2-one
CID 11240906
(1R,9S,11R)-9-methyl-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-trien-2-one
CID 102224583
2-(1,2,3,4,9,9a-hexahydrofluoren-4a-yl)ethanamine
CID 57431239
(15R)-pentacyclo[13.7.0.01,9.02,7.017,22]docosa-2,4,6,17,19,21-hexaene
CID 171404171
4a-hydroxy-1,2,3,4,12,12a-hexahydrobenzo[b]xanthene-6,11-dione
CID 134974296
(4R)-2'-bromo-2-phenylspiro[3,1-benzoxazine-4,1'-cyclohexane]
CID 134946305
1-naphthalen-1-yl-7-oxabicyclo[4.1.0]heptane
CID 15441962
pentacyclo[6.6.6.01,19.02,7.09,14]icosa-2,4,6,9,11,13-hexaene
CID 167615076
(1S,5R)-5-(3-chloropropyl)bicyclo[3.2.0]heptan-6-one
CID 11106076

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-7a-[2-(3-chloropropyl)phenyl]-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one?
The IUPAC name of (3aS,7aS)-7a-[2-(3-chloropropyl)phenyl]-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one (CID 10803620) is (3aS,7aS)-7a-[2-(3-chloropropyl)phenyl]-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one.
What is the SMILES notation for (3aS,7aS)-7a-[2-(3-chloropropyl)phenyl]-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one?
The canonical SMILES for (3aS,7aS)-7a-[2-(3-chloropropyl)phenyl]-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one is O=C1C[C@@H]2CCCC[C@]2(c2ccccc2CCCCl)O1.
What is the InChIKey of (3aS,7aS)-7a-[2-(3-chloropropyl)phenyl]-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one?
The InChIKey is QZAKTFUNJBNLOR-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H21ClO2/c18-11-5-7-13-6-1-2-9-15(13)17-10-4-3-8-14(17)12-16(19)20-17/h1-2,6,9,14H,3-5,7-8,10-12H2/t14-,17-/m0/s1.
What are the key properties of (3aS,7aS)-7a-[2-(3-chloropropyl)phenyl]-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one?
(3aS,7aS)-7a-[2-(3-chloropropyl)phenyl]-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one has a molecular weight of 292.81 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-7a-[2-(3-chloropropyl)phenyl]-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one is sourced from PubChem (CID 10803620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).