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

C18H15BrO2 — CID 6933149

IUPAC(3'R,6S)-3'-(4-bromophenyl)spiro[8,9-dihydro-7H-benzo[7]annulene-6,2'-oxirane]-5-one
SMILESO=C1c2ccccc2CCC[C@@]12O[C@@H]2c1ccc(Br)cc1
InChIInChI=1S/C18H15BrO2/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-/m1/s1
InChIKeyFFIGGUZNKZJROU-QZTJIDSGSA-N
MW343.22 g/mol
LogP4.48
Rot. Bonds1

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

(3'R,6S)-3'-(4-bromophenyl)spiro[8,9-dihydro-7H-benzo[7]annulene-6,2'-oxirane]-5-one (PubChem CID 6933149) has the molecular formula C18H15BrO2 and a molecular weight of 343.22 g/mol. Its IUPAC name is (3'R,6S)-3'-(4-bromophenyl)spiro[8,9-dihydro-7H-benzo[7]annulene-6,2'-oxirane]-5-one.

Molecular Properties

Compound Name(3'R,6S)-3'-(4-bromophenyl)spiro[8,9-dihydro-7H-benzo[7]annulene-6,2'-oxirane]-5-one
PubChem CID6933149
Molecular FormulaC18H15BrO2
Molecular Weight343.22 g/mol
Exact Mass342.03
IUPAC Name(3'R,6S)-3'-(4-bromophenyl)spiro[8,9-dihydro-7H-benzo[7]annulene-6,2'-oxirane]-5-one
SMILESO=C1c2ccccc2CCC[C@@]12O[C@@H]2c1ccc(Br)cc1
InChIInChI=1S/C18H15BrO2/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-/m1/s1
InChIKeyFFIGGUZNKZJROU-QZTJIDSGSA-N
XLogP4.48
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 54.48
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

(3'S,6R)-3'-(4-fluorophenyl)spiro[8,9-dihydro-7H-benzo[7]annulene-6,2'-oxirane]-5-one
CID 6933143
(2S,3'S)-3'-(4-chlorophenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one
CID 6933126
(2S,3'S)-3'-(4-fluorophenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one
CID 6933122
4-(4-bromophenyl)spiro[3,4-dihydropyrazole-5,6'-8,9-dihydro-7H-benzo[7]annulene]-5'-one
CID 10547045
(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
(3'R,6S)-3'-(2-bromophenyl)spiro[8,9-dihydro-7H-benzo[7]annulene-6,2'-aziridine]-5-one
CID 134956340
(2S,3'R)-3'-propylspiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one
CID 134964852
3-(4-chlorophenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one
CID 127256723
(3S,3'S)-3'-phenylspiro[2H-thiochromene-3,2'-oxirane]-4-one
CID 92860308
CID 1401439
CID 1401439

Frequently Asked Questions

What is the IUPAC name of (3'R,6S)-3'-(4-bromophenyl)spiro[8,9-dihydro-7H-benzo[7]annulene-6,2'-oxirane]-5-one?
The IUPAC name of (3'R,6S)-3'-(4-bromophenyl)spiro[8,9-dihydro-7H-benzo[7]annulene-6,2'-oxirane]-5-one (CID 6933149) is (3'R,6S)-3'-(4-bromophenyl)spiro[8,9-dihydro-7H-benzo[7]annulene-6,2'-oxirane]-5-one.
What is the SMILES notation for (3'R,6S)-3'-(4-bromophenyl)spiro[8,9-dihydro-7H-benzo[7]annulene-6,2'-oxirane]-5-one?
The canonical SMILES for (3'R,6S)-3'-(4-bromophenyl)spiro[8,9-dihydro-7H-benzo[7]annulene-6,2'-oxirane]-5-one is O=C1c2ccccc2CCC[C@@]12O[C@@H]2c1ccc(Br)cc1.
What is the InChIKey of (3'R,6S)-3'-(4-bromophenyl)spiro[8,9-dihydro-7H-benzo[7]annulene-6,2'-oxirane]-5-one?
The InChIKey is FFIGGUZNKZJROU-QZTJIDSGSA-N. The full InChI is InChI=1S/C18H15BrO2/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-/m1/s1.
What are the key properties of (3'R,6S)-3'-(4-bromophenyl)spiro[8,9-dihydro-7H-benzo[7]annulene-6,2'-oxirane]-5-one?
(3'R,6S)-3'-(4-bromophenyl)spiro[8,9-dihydro-7H-benzo[7]annulene-6,2'-oxirane]-5-one has a molecular weight of 343.22 g/mol, XLogP of 4.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,6S)-3'-(4-bromophenyl)spiro[8,9-dihydro-7H-benzo[7]annulene-6,2'-oxirane]-5-one is sourced from PubChem (CID 6933149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).