(3'S,6R)-3'-(4-fluorophenyl)spiro[8,9-dihydro-7H-benzo[7]annulene-6,2'-oxirane]-5-one

C18H15FO2 — CID 6933143

IUPAC(3'S,6R)-3'-(4-fluorophenyl)spiro[8,9-dihydro-7H-benzo[7]annulene-6,2'-oxirane]-5-one
SMILESO=C1c2ccccc2CCC[C@]12O[C@H]2c1ccc(F)cc1
InChIInChI=1S/C18H15FO2/c19-14-9-7-13(8-10-14)17-18(21-17)11-3-5-12-4-1-2-6-15(12)16(18)20/h1-2,4,6-10,17H,3,5,11H2/t17-,18-/m0/s1
InChIKeyMSIXCCVEAWGCFR-ROUUACIJSA-N
MW282.31 g/mol
LogP3.86
Rot. Bonds1

About (3'S,6R)-3'-(4-fluorophenyl)spiro[8,9-dihydro-7H-benzo[7]annulene-6,2'-oxirane]-5-one

(3'S,6R)-3'-(4-fluorophenyl)spiro[8,9-dihydro-7H-benzo[7]annulene-6,2'-oxirane]-5-one (PubChem CID 6933143) has the molecular formula C18H15FO2 and a molecular weight of 282.31 g/mol. Its IUPAC name is (3'S,6R)-3'-(4-fluorophenyl)spiro[8,9-dihydro-7H-benzo[7]annulene-6,2'-oxirane]-5-one.

Molecular Properties

Compound Name(3'S,6R)-3'-(4-fluorophenyl)spiro[8,9-dihydro-7H-benzo[7]annulene-6,2'-oxirane]-5-one
PubChem CID6933143
Molecular FormulaC18H15FO2
Molecular Weight282.31 g/mol
Exact Mass282.11
IUPAC Name(3'S,6R)-3'-(4-fluorophenyl)spiro[8,9-dihydro-7H-benzo[7]annulene-6,2'-oxirane]-5-one
SMILESO=C1c2ccccc2CCC[C@]12O[C@H]2c1ccc(F)cc1
InChIInChI=1S/C18H15FO2/c19-14-9-7-13(8-10-14)17-18(21-17)11-3-5-12-4-1-2-6-15(12)16(18)20/h1-2,4,6-10,17H,3,5,11H2/t17-,18-/m0/s1
InChIKeyMSIXCCVEAWGCFR-ROUUACIJSA-N
XLogP3.86
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 53.86
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'R,6S)-3'-(4-bromophenyl)spiro[8,9-dihydro-7H-benzo[7]annulene-6,2'-oxirane]-5-one
CID 6933149
(2S,3'S)-3'-(4-chlorophenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one
CID 6933126
(2R,3'R)-3'-phenylspiro[3H-indene-2,2'-oxirane]-1-one
CID 736601
(2S,3'R)-3'-cyclohexylspiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one
CID 11139739
(2R,3'S)-3'-propan-2-ylspiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one
CID 15356461
(2S,2'R)-2'-(4-fluorophenyl)spiro[3H-indene-2,1'-cyclopropane]-1-one
CID 15473555
(2S,3'R)-3'-propylspiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one
CID 134964852
(3'R,6S)-3'-(2-bromophenyl)spiro[8,9-dihydro-7H-benzo[7]annulene-6,2'-aziridine]-5-one
CID 134956340
(2R,3S,3'R)-3'-(4-fluorophenyl)-2-phenylspiro[2H-chromene-3,2'-oxirane]-4-one
CID 6554165
CID 163100940
CID 163100940
3'-(4-fluorophenyl)-2-phenylspiro[2H-chromene-3,2'-oxirane]-4-one
CID 3856663

Frequently Asked Questions

What is the IUPAC name of (3'S,6R)-3'-(4-fluorophenyl)spiro[8,9-dihydro-7H-benzo[7]annulene-6,2'-oxirane]-5-one?
The IUPAC name of (3'S,6R)-3'-(4-fluorophenyl)spiro[8,9-dihydro-7H-benzo[7]annulene-6,2'-oxirane]-5-one (CID 6933143) is (3'S,6R)-3'-(4-fluorophenyl)spiro[8,9-dihydro-7H-benzo[7]annulene-6,2'-oxirane]-5-one.
What is the SMILES notation for (3'S,6R)-3'-(4-fluorophenyl)spiro[8,9-dihydro-7H-benzo[7]annulene-6,2'-oxirane]-5-one?
The canonical SMILES for (3'S,6R)-3'-(4-fluorophenyl)spiro[8,9-dihydro-7H-benzo[7]annulene-6,2'-oxirane]-5-one is O=C1c2ccccc2CCC[C@]12O[C@H]2c1ccc(F)cc1.
What is the InChIKey of (3'S,6R)-3'-(4-fluorophenyl)spiro[8,9-dihydro-7H-benzo[7]annulene-6,2'-oxirane]-5-one?
The InChIKey is MSIXCCVEAWGCFR-ROUUACIJSA-N. The full InChI is InChI=1S/C18H15FO2/c19-14-9-7-13(8-10-14)17-18(21-17)11-3-5-12-4-1-2-6-15(12)16(18)20/h1-2,4,6-10,17H,3,5,11H2/t17-,18-/m0/s1.
What are the key properties of (3'S,6R)-3'-(4-fluorophenyl)spiro[8,9-dihydro-7H-benzo[7]annulene-6,2'-oxirane]-5-one?
(3'S,6R)-3'-(4-fluorophenyl)spiro[8,9-dihydro-7H-benzo[7]annulene-6,2'-oxirane]-5-one has a molecular weight of 282.31 g/mol, XLogP of 3.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3'S,6R)-3'-(4-fluorophenyl)spiro[8,9-dihydro-7H-benzo[7]annulene-6,2'-oxirane]-5-one is sourced from PubChem (CID 6933143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).