(2S,3'S)-3'-(4-chlorophenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one

C17H13ClO2 — CID 6933126

IUPAC(2S,3'S)-3'-(4-chlorophenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one
SMILESO=C1c2ccccc2CC[C@@]12O[C@H]2c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClO2/c18-13-7-5-12(6-8-13)16-17(20-16)10-9-11-3-1-2-4-14(11)15(17)19/h1-8,16H,9-10H2/t16-,17+/m0/s1
InChIKeyPNULDHLWNWEBIT-DLBZAZTESA-N
MW284.74 g/mol
LogP3.98
Rot. Bonds1

About (2S,3'S)-3'-(4-chlorophenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one

(2S,3'S)-3'-(4-chlorophenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one (PubChem CID 6933126) has the molecular formula C17H13ClO2 and a molecular weight of 284.74 g/mol. Its IUPAC name is (2S,3'S)-3'-(4-chlorophenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one.

Molecular Properties

Compound Name(2S,3'S)-3'-(4-chlorophenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one
PubChem CID6933126
Molecular FormulaC17H13ClO2
Molecular Weight284.74 g/mol
Exact Mass284.06
IUPAC Name(2S,3'S)-3'-(4-chlorophenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one
SMILESO=C1c2ccccc2CC[C@@]12O[C@H]2c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClO2/c18-13-7-5-12(6-8-13)16-17(20-16)10-9-11-3-1-2-4-14(11)15(17)19/h1-8,16H,9-10H2/t16-,17+/m0/s1
InChIKeyPNULDHLWNWEBIT-DLBZAZTESA-N
XLogP3.98
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2S,3'S)-3'-(4-fluorophenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one
CID 6933122
(3'S,6R)-3'-(4-fluorophenyl)spiro[8,9-dihydro-7H-benzo[7]annulene-6,2'-oxirane]-5-one
CID 6933143
(3'R,6S)-3'-(4-bromophenyl)spiro[8,9-dihydro-7H-benzo[7]annulene-6,2'-oxirane]-5-one
CID 6933149
3-(4-chlorophenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one
CID 127256723
(2R,3'R)-3'-phenylspiro[3H-indene-2,2'-oxirane]-1-one
CID 736601
(2R,3'S)-3'-propan-2-ylspiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one
CID 15356461
(2S,3'R)-3'-propylspiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one
CID 134964852
(2S,3'R)-3'-cyclohexylspiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one
CID 11139739
(1R,10R,12S)-12-(4-chlorophenyl)-1,10-dimethyl-11,13-dioxatricyclo[8.2.1.03,8]trideca-3,5,7-triene-2,9-dione
CID 23254851
(2S)-2-[(4-chlorophenyl)methyl]-2-fluoro-3,4-dihydronaphthalen-1-one
CID 135054407
(3S,3'S)-3'-phenylspiro[2H-thiochromene-3,2'-oxirane]-4-one
CID 92860308
(3R,3'R)-3'-(4-propan-2-ylphenyl)spiro[2H-chromene-3,2'-oxirane]-4-one
CID 1276797

Frequently Asked Questions

What is the IUPAC name of (2S,3'S)-3'-(4-chlorophenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one?
The IUPAC name of (2S,3'S)-3'-(4-chlorophenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one (CID 6933126) is (2S,3'S)-3'-(4-chlorophenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one.
What is the SMILES notation for (2S,3'S)-3'-(4-chlorophenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one?
The canonical SMILES for (2S,3'S)-3'-(4-chlorophenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one is O=C1c2ccccc2CC[C@@]12O[C@H]2c1ccc(Cl)cc1.
What is the InChIKey of (2S,3'S)-3'-(4-chlorophenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one?
The InChIKey is PNULDHLWNWEBIT-DLBZAZTESA-N. The full InChI is InChI=1S/C17H13ClO2/c18-13-7-5-12(6-8-13)16-17(20-16)10-9-11-3-1-2-4-14(11)15(17)19/h1-8,16H,9-10H2/t16-,17+/m0/s1.
What are the key properties of (2S,3'S)-3'-(4-chlorophenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one?
(2S,3'S)-3'-(4-chlorophenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one has a molecular weight of 284.74 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3'S)-3'-(4-chlorophenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one is sourced from PubChem (CID 6933126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).