(3S,3aS,7aR)-3-(4-bromophenyl)-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one

C14H15BrO2 — CID 101352889

IUPAC(3S,3aS,7aR)-3-(4-bromophenyl)-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
SMILESO=C1O[C@H](c2ccc(Br)cc2)[C@H]2CCCC[C@@H]12
InChIInChI=1S/C14H15BrO2/c15-10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)14(16)17-13/h5-8,11-13H,1-4H2/t11-,12+,13+/m0/s1
InChIKeyHSIJUASSXCZZJB-YNEHKIRRSA-N
MW295.18 g/mol
LogP3.85
Rot. Bonds1

About (3S,3aS,7aR)-3-(4-bromophenyl)-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one

(3S,3aS,7aR)-3-(4-bromophenyl)-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one (PubChem CID 101352889) has the molecular formula C14H15BrO2 and a molecular weight of 295.18 g/mol. Its IUPAC name is (3S,3aS,7aR)-3-(4-bromophenyl)-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S,3aS,7aR)-3-(4-bromophenyl)-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
PubChem CID101352889
Molecular FormulaC14H15BrO2
Molecular Weight295.18 g/mol
Exact Mass294.03
IUPAC Name(3S,3aS,7aR)-3-(4-bromophenyl)-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
SMILESO=C1O[C@H](c2ccc(Br)cc2)[C@H]2CCCC[C@@H]12
InChIInChI=1S/C14H15BrO2/c15-10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)14(16)17-13/h5-8,11-13H,1-4H2/t11-,12+,13+/m0/s1
InChIKeyHSIJUASSXCZZJB-YNEHKIRRSA-N
XLogP3.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3S,3aS,7aR)-3-(4-bromophenyl)-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one with MolForge

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Related Compounds

(3R,3aR,7aS)-3-phenyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 13148720
(3S,3aS,7aR)-3-naphthalen-1-yl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 101352887
4-(4-bromophenyl)-5-phenyloxolan-2-one
CID 144706057
6-(4-bromophenyl)-3-oxabicyclo[3.1.0]hexan-2-one
CID 11543372
trans-(1R,2R)-2-(4-bromophenyl)cyclohexane-1-carboxylic acid
CID 71385887
(8S)-8-phenyl-6-oxabicyclo[3.2.1]octan-7-one
CID 57255921
(1R)-2-(4-bromophenyl)cyclopentan-1-ol
CID 142068486
1-bromo-4-(2-fluorocyclopentyl)benzene
CID 115044900
4-[(3aS,4R,9bR)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-4-yl]phenol
CID 23648462
2-[2-(4-bromophenyl)cyclohexyl]acetic acid
CID 82251834
(3R,5R)-5-(4-bromophenyl)-3-methyloxolan-2-one
CID 125494033
2-(4-bromophenyl)-N-methylcycloheptan-1-amine
CID 82249332

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,7aR)-3-(4-bromophenyl)-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The IUPAC name of (3S,3aS,7aR)-3-(4-bromophenyl)-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one (CID 101352889) is (3S,3aS,7aR)-3-(4-bromophenyl)-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3S,3aS,7aR)-3-(4-bromophenyl)-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3S,3aS,7aR)-3-(4-bromophenyl)-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one is O=C1O[C@H](c2ccc(Br)cc2)[C@H]2CCCC[C@@H]12.
What is the InChIKey of (3S,3aS,7aR)-3-(4-bromophenyl)-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The InChIKey is HSIJUASSXCZZJB-YNEHKIRRSA-N. The full InChI is InChI=1S/C14H15BrO2/c15-10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)14(16)17-13/h5-8,11-13H,1-4H2/t11-,12+,13+/m0/s1.
What are the key properties of (3S,3aS,7aR)-3-(4-bromophenyl)-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
(3S,3aS,7aR)-3-(4-bromophenyl)-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one has a molecular weight of 295.18 g/mol, XLogP of 3.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,7aR)-3-(4-bromophenyl)-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 101352889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).