(1S,3R,4S)-3-[(2R)-2-bromo-3-phenylpropyl]-3-[(1R,2S,4R)-2-[(2R)-2-bromo-3-phenylpropyl]-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C38H48Br2O2 — CID 99649047

IUPAC(1S,3R,4S)-3-[(2R)-2-bromo-3-phenylpropyl]-3-[(1R,2S,4R)-2-[(2R)-2-bromo-3-phenylpropyl]-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@H]2CC[C@@]1(C)C(=O)[C@]2(C[C@H](Br)Cc1ccccc1)[C@]1(C[C@H](Br)Cc2ccccc2)C(=O)[C@@]2(C)CC[C@H]1C2(C)C
InChIInChI=1S/C38H48Br2O2/c1-33(2)29-17-19-35(33,5)31(41)37(29,23-27(39)21-25-13-9-7-10-14-25)38(24-28(40)22-26-15-11-8-12-16-26)30-18-20-36(6,32(38)42)34(30,3)4/h7-16,27-30H,17-24H2,1-6H3/t27-,28-,29-,30+,35+,36-,37-,38+/m1/s1
InChIKeyDSLHNLQYIWSSJN-GTJUQWMTSA-N
MW696.61 g/mol
LogP9.80
Rot. Bonds9

About (1S,3R,4S)-3-[(2R)-2-bromo-3-phenylpropyl]-3-[(1R,2S,4R)-2-[(2R)-2-bromo-3-phenylpropyl]-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

(1S,3R,4S)-3-[(2R)-2-bromo-3-phenylpropyl]-3-[(1R,2S,4R)-2-[(2R)-2-bromo-3-phenylpropyl]-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 99649047) has the molecular formula C38H48Br2O2 and a molecular weight of 696.61 g/mol. Its IUPAC name is (1S,3R,4S)-3-[(2R)-2-bromo-3-phenylpropyl]-3-[(1R,2S,4R)-2-[(2R)-2-bromo-3-phenylpropyl]-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,3R,4S)-3-[(2R)-2-bromo-3-phenylpropyl]-3-[(1R,2S,4R)-2-[(2R)-2-bromo-3-phenylpropyl]-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID99649047
Molecular FormulaC38H48Br2O2
Molecular Weight696.61 g/mol
Exact Mass694.20
IUPAC Name(1S,3R,4S)-3-[(2R)-2-bromo-3-phenylpropyl]-3-[(1R,2S,4R)-2-[(2R)-2-bromo-3-phenylpropyl]-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@H]2CC[C@@]1(C)C(=O)[C@]2(C[C@H](Br)Cc1ccccc1)[C@]1(C[C@H](Br)Cc2ccccc2)C(=O)[C@@]2(C)CC[C@H]1C2(C)C
InChIInChI=1S/C38H48Br2O2/c1-33(2)29-17-19-35(33,5)31(41)37(29,23-27(39)21-25-13-9-7-10-14-25)38(24-28(40)22-26-15-11-8-12-16-26)30-18-20-36(6,32(38)42)34(30,3)4/h7-16,27-30H,17-24H2,1-6H3/t27-,28-,29-,30+,35+,36-,37-,38+/m1/s1
InChIKeyDSLHNLQYIWSSJN-GTJUQWMTSA-N
XLogP9.80
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.61
LogP ≤ 59.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (1S,3R,4S)-3-[(2R)-2-bromo-3-phenylpropyl]-3-[(1R,2S,4R)-2-[(2R)-2-bromo-3-phenylpropyl]-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,7,7-trimethyl-3-(3-phenylpropyl)-3-[4,7,7-trimethyl-3-oxo-2-(3-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one
CID 2750794
(1S,3S,4S)-1,7,7-trimethyl-3-(3-phenylpropyl)-3-[(1S,2R,4R)-4,7,7-trimethyl-3-oxo-2-(3-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one
CID 124527996
1,7,7-trimethyl-2',2'-diphenylspiro[bicyclo[2.2.1]heptane-3,3'-thiirane]-2-one
CID 135004145
(1R,3S,4S)-1,7,7-trimethyl-2',2'-diphenylspiro[bicyclo[2.2.1]heptane-3,3'-thiirane]-2-one
CID 101383864
4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2,2-dicarboxylic acid
CID 66610288
(1R,4S)-3,3-dibromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 825790
(1R,3S,4R)-3-bromo-3-(bromomethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 23309185
(3Z)-1,7,7-trimethyl-3-(2-phenylethylidene)bicyclo[2.2.1]heptan-2-one
CID 22524736
ethyl (2R,3E)-2-benzyl-3-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]propanoate
CID 124527942
N-cyclododecyl-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 19241488
N-(3-methylphenyl)-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 19241494
phenyl (2S,3Z)-2-benzyl-3-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]propanoate
CID 122405407

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S)-3-[(2R)-2-bromo-3-phenylpropyl]-3-[(1R,2S,4R)-2-[(2R)-2-bromo-3-phenylpropyl]-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,3R,4S)-3-[(2R)-2-bromo-3-phenylpropyl]-3-[(1R,2S,4R)-2-[(2R)-2-bromo-3-phenylpropyl]-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 99649047) is (1S,3R,4S)-3-[(2R)-2-bromo-3-phenylpropyl]-3-[(1R,2S,4R)-2-[(2R)-2-bromo-3-phenylpropyl]-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,3R,4S)-3-[(2R)-2-bromo-3-phenylpropyl]-3-[(1R,2S,4R)-2-[(2R)-2-bromo-3-phenylpropyl]-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,3R,4S)-3-[(2R)-2-bromo-3-phenylpropyl]-3-[(1R,2S,4R)-2-[(2R)-2-bromo-3-phenylpropyl]-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is CC1(C)[C@H]2CC[C@@]1(C)C(=O)[C@]2(C[C@H](Br)Cc1ccccc1)[C@]1(C[C@H](Br)Cc2ccccc2)C(=O)[C@@]2(C)CC[C@H]1C2(C)C.
What is the InChIKey of (1S,3R,4S)-3-[(2R)-2-bromo-3-phenylpropyl]-3-[(1R,2S,4R)-2-[(2R)-2-bromo-3-phenylpropyl]-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is DSLHNLQYIWSSJN-GTJUQWMTSA-N. The full InChI is InChI=1S/C38H48Br2O2/c1-33(2)29-17-19-35(33,5)31(41)37(29,23-27(39)21-25-13-9-7-10-14-25)38(24-28(40)22-26-15-11-8-12-16-26)30-18-20-36(6,32(38)42)34(30,3)4/h7-16,27-30H,17-24H2,1-6H3/t27-,28-,29-,30+,35+,36-,37-,38+/m1/s1.
What are the key properties of (1S,3R,4S)-3-[(2R)-2-bromo-3-phenylpropyl]-3-[(1R,2S,4R)-2-[(2R)-2-bromo-3-phenylpropyl]-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
(1S,3R,4S)-3-[(2R)-2-bromo-3-phenylpropyl]-3-[(1R,2S,4R)-2-[(2R)-2-bromo-3-phenylpropyl]-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 696.61 g/mol, XLogP of 9.80, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S)-3-[(2R)-2-bromo-3-phenylpropyl]-3-[(1R,2S,4R)-2-[(2R)-2-bromo-3-phenylpropyl]-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 99649047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).