(3S,4S)-3-chlorospiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopentane]-1'-one

C14H15ClO — CID 102230867

IUPAC(3S,4S)-3-chlorospiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopentane]-1'-one
SMILESO=C1CCC[C@]12c1ccccc1CC[C@@H]2Cl
InChIInChI=1S/C14H15ClO/c15-12-8-7-10-4-1-2-5-11(10)14(12)9-3-6-13(14)16/h1-2,4-5,12H,3,6-9H2/t12-,14+/m0/s1
InChIKeyJUHIFNBIGTWMQB-GXTWGEPZSA-N
MW234.73 g/mol
LogP3.23
Rot. Bonds

About (3S,4S)-3-chlorospiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopentane]-1'-one

(3S,4S)-3-chlorospiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopentane]-1'-one (PubChem CID 102230867) has the molecular formula C14H15ClO and a molecular weight of 234.73 g/mol. Its IUPAC name is (3S,4S)-3-chlorospiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopentane]-1'-one.

Molecular Properties

Compound Name(3S,4S)-3-chlorospiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopentane]-1'-one
PubChem CID102230867
Molecular FormulaC14H15ClO
Molecular Weight234.73 g/mol
Exact Mass234.08
IUPAC Name(3S,4S)-3-chlorospiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopentane]-1'-one
SMILESO=C1CCC[C@]12c1ccccc1CC[C@@H]2Cl
InChIInChI=1S/C14H15ClO/c15-12-8-7-10-4-1-2-5-11(10)14(12)9-3-6-13(14)16/h1-2,4-5,12H,3,6-9H2/t12-,14+/m0/s1
InChIKeyJUHIFNBIGTWMQB-GXTWGEPZSA-N
XLogP3.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.73
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-chlorospiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopentane]-1'-one?
The IUPAC name of (3S,4S)-3-chlorospiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopentane]-1'-one (CID 102230867) is (3S,4S)-3-chlorospiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopentane]-1'-one.
What is the SMILES notation for (3S,4S)-3-chlorospiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopentane]-1'-one?
The canonical SMILES for (3S,4S)-3-chlorospiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopentane]-1'-one is O=C1CCC[C@]12c1ccccc1CC[C@@H]2Cl.
What is the InChIKey of (3S,4S)-3-chlorospiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopentane]-1'-one?
The InChIKey is JUHIFNBIGTWMQB-GXTWGEPZSA-N. The full InChI is InChI=1S/C14H15ClO/c15-12-8-7-10-4-1-2-5-11(10)14(12)9-3-6-13(14)16/h1-2,4-5,12H,3,6-9H2/t12-,14+/m0/s1.
What are the key properties of (3S,4S)-3-chlorospiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopentane]-1'-one?
(3S,4S)-3-chlorospiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopentane]-1'-one has a molecular weight of 234.73 g/mol, XLogP of 3.23, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-chlorospiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopentane]-1'-one is sourced from PubChem (CID 102230867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).