(3aS,5S,6R,6aS)-5-(4-bromophenyl)-3a-hydroxy-3,3-dimethyl-6-phenyl-4,5,6,6a-tetrahydrocyclopenta[c]furan-1-one

C21H21BrO3 — CID 139038199

IUPAC(3aS,5S,6R,6aS)-5-(4-bromophenyl)-3a-hydroxy-3,3-dimethyl-6-phenyl-4,5,6,6a-tetrahydrocyclopenta[c]furan-1-one
SMILESCC1(C)OC(=O)[C@H]2[C@H](c3ccccc3)[C@@H](c3ccc(Br)cc3)C[C@]21O
InChIInChI=1S/C21H21BrO3/c1-20(2)21(24)12-16(13-8-10-15(22)11-9-13)17(18(21)19(23)25-20)14-6-4-3-5-7-14/h3-11,16-18,24H,12H2,1-2H3/t16-,17-,18-,21+/m1/s1
InChIKeyUGFXINZCARBPKR-IKVWTGGYSA-N
MW401.30 g/mol
LogP4.40
Rot. Bonds2

About (3aS,5S,6R,6aS)-5-(4-bromophenyl)-3a-hydroxy-3,3-dimethyl-6-phenyl-4,5,6,6a-tetrahydrocyclopenta[c]furan-1-one

(3aS,5S,6R,6aS)-5-(4-bromophenyl)-3a-hydroxy-3,3-dimethyl-6-phenyl-4,5,6,6a-tetrahydrocyclopenta[c]furan-1-one (PubChem CID 139038199) has the molecular formula C21H21BrO3 and a molecular weight of 401.30 g/mol. Its IUPAC name is (3aS,5S,6R,6aS)-5-(4-bromophenyl)-3a-hydroxy-3,3-dimethyl-6-phenyl-4,5,6,6a-tetrahydrocyclopenta[c]furan-1-one.

Molecular Properties

Compound Name(3aS,5S,6R,6aS)-5-(4-bromophenyl)-3a-hydroxy-3,3-dimethyl-6-phenyl-4,5,6,6a-tetrahydrocyclopenta[c]furan-1-one
PubChem CID139038199
Molecular FormulaC21H21BrO3
Molecular Weight401.30 g/mol
Exact Mass400.07
IUPAC Name(3aS,5S,6R,6aS)-5-(4-bromophenyl)-3a-hydroxy-3,3-dimethyl-6-phenyl-4,5,6,6a-tetrahydrocyclopenta[c]furan-1-one
SMILESCC1(C)OC(=O)[C@H]2[C@H](c3ccccc3)[C@@H](c3ccc(Br)cc3)C[C@]21O
InChIInChI=1S/C21H21BrO3/c1-20(2)21(24)12-16(13-8-10-15(22)11-9-13)17(18(21)19(23)25-20)14-6-4-3-5-7-14/h3-11,16-18,24H,12H2,1-2H3/t16-,17-,18-,21+/m1/s1
InChIKeyUGFXINZCARBPKR-IKVWTGGYSA-N
XLogP4.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2S,3R,5R)-3-(4-bromophenyl)-5-(2-hydroxypropan-2-yl)-2-phenyl-6-oxabicyclo[3.2.0]heptan-7-one
CID 139038198
ethyl (3aS,5S,6R,6aS)-6-(4-bromophenyl)-3a-hydroxy-3,3-dimethyl-1-oxo-4,5,6,6a-tetrahydrocyclopenta[c]furan-5-carboxylate
CID 139038200
ethyl (3aR,5S,6S,6aR)-6-(4-bromophenyl)-3a-hydroxy-3,3-dimethyl-1-oxo-4,5,6,6a-tetrahydrocyclopenta[c]furan-5-carboxylate
CID 139038201
methyl (1S,2S,3S,4R)-4-(4-bromophenyl)-1-hydroxy-3-methyl-2-prop-1-en-2-ylcyclopentane-1-carboxylate
CID 139043053
dipropan-2-yl (1R,2S,3R,4R)-3-(4-bromophenyl)-1-hydroxy-4-phenylcyclopentane-1,2-dicarboxylate
CID 53235984
(1S,2R,3R,5R)-3-(4-bromophenyl)-5-(2-hydroxypropan-2-yl)-2-phenyl-6-oxabicyclo[3.2.0]heptan-7-one
CID 102283071
ethyl (3aS,5R,6R,6aS)-6-(4-bromophenyl)-3a-hydroxy-3,3-dimethyl-1-oxo-4,5,6,6a-tetrahydrocyclopenta[c]furan-5-carboxylate
CID 102283073

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6R,6aS)-5-(4-bromophenyl)-3a-hydroxy-3,3-dimethyl-6-phenyl-4,5,6,6a-tetrahydrocyclopenta[c]furan-1-one?
The IUPAC name of (3aS,5S,6R,6aS)-5-(4-bromophenyl)-3a-hydroxy-3,3-dimethyl-6-phenyl-4,5,6,6a-tetrahydrocyclopenta[c]furan-1-one (CID 139038199) is (3aS,5S,6R,6aS)-5-(4-bromophenyl)-3a-hydroxy-3,3-dimethyl-6-phenyl-4,5,6,6a-tetrahydrocyclopenta[c]furan-1-one.
What is the SMILES notation for (3aS,5S,6R,6aS)-5-(4-bromophenyl)-3a-hydroxy-3,3-dimethyl-6-phenyl-4,5,6,6a-tetrahydrocyclopenta[c]furan-1-one?
The canonical SMILES for (3aS,5S,6R,6aS)-5-(4-bromophenyl)-3a-hydroxy-3,3-dimethyl-6-phenyl-4,5,6,6a-tetrahydrocyclopenta[c]furan-1-one is CC1(C)OC(=O)[C@H]2[C@H](c3ccccc3)[C@@H](c3ccc(Br)cc3)C[C@]21O.
What is the InChIKey of (3aS,5S,6R,6aS)-5-(4-bromophenyl)-3a-hydroxy-3,3-dimethyl-6-phenyl-4,5,6,6a-tetrahydrocyclopenta[c]furan-1-one?
The InChIKey is UGFXINZCARBPKR-IKVWTGGYSA-N. The full InChI is InChI=1S/C21H21BrO3/c1-20(2)21(24)12-16(13-8-10-15(22)11-9-13)17(18(21)19(23)25-20)14-6-4-3-5-7-14/h3-11,16-18,24H,12H2,1-2H3/t16-,17-,18-,21+/m1/s1.
What are the key properties of (3aS,5S,6R,6aS)-5-(4-bromophenyl)-3a-hydroxy-3,3-dimethyl-6-phenyl-4,5,6,6a-tetrahydrocyclopenta[c]furan-1-one?
(3aS,5S,6R,6aS)-5-(4-bromophenyl)-3a-hydroxy-3,3-dimethyl-6-phenyl-4,5,6,6a-tetrahydrocyclopenta[c]furan-1-one has a molecular weight of 401.30 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6R,6aS)-5-(4-bromophenyl)-3a-hydroxy-3,3-dimethyl-6-phenyl-4,5,6,6a-tetrahydrocyclopenta[c]furan-1-one is sourced from PubChem (CID 139038199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).