[(1S,2R,3S,4S,6R,7S)-2,4-dimethyl-1,7-diphenyl-3-tricyclo[2.2.1.02,6]heptanyl] acetate

C23H24O2 — CID 10782813

IUPAC[(1S,2R,3S,4S,6R,7S)-2,4-dimethyl-1,7-diphenyl-3-tricyclo[2.2.1.02,6]heptanyl] acetate
SMILESCC(=O)O[C@H]1[C@@]2(C)C[C@H]3[C@]1(C)[C@]3(c1ccccc1)[C@@H]2c1ccccc1
InChIInChI=1S/C23H24O2/c1-15(24)25-20-21(2)14-18-22(20,3)23(18,17-12-8-5-9-13-17)19(21)16-10-6-4-7-11-16/h4-13,18-20H,14H2,1-3H3/t18-,19+,20-,21-,22-,23-/m0/s1
InChIKeyKDYDCEGXQUSAMS-ZKPZVSKHSA-N
MW332.44 g/mol
LogP4.70
Rot. Bonds3

About [(1S,2R,3S,4S,6R,7S)-2,4-dimethyl-1,7-diphenyl-3-tricyclo[2.2.1.02,6]heptanyl] acetate

[(1S,2R,3S,4S,6R,7S)-2,4-dimethyl-1,7-diphenyl-3-tricyclo[2.2.1.02,6]heptanyl] acetate (PubChem CID 10782813) has the molecular formula C23H24O2 and a molecular weight of 332.44 g/mol. Its IUPAC name is [(1S,2R,3S,4S,6R,7S)-2,4-dimethyl-1,7-diphenyl-3-tricyclo[2.2.1.02,6]heptanyl] acetate.

Molecular Properties

Compound Name[(1S,2R,3S,4S,6R,7S)-2,4-dimethyl-1,7-diphenyl-3-tricyclo[2.2.1.02,6]heptanyl] acetate
PubChem CID10782813
Molecular FormulaC23H24O2
Molecular Weight332.44 g/mol
Exact Mass332.18
IUPAC Name[(1S,2R,3S,4S,6R,7S)-2,4-dimethyl-1,7-diphenyl-3-tricyclo[2.2.1.02,6]heptanyl] acetate
SMILESCC(=O)O[C@H]1[C@@]2(C)C[C@H]3[C@]1(C)[C@]3(c1ccccc1)[C@@H]2c1ccccc1
InChIInChI=1S/C23H24O2/c1-15(24)25-20-21(2)14-18-22(20,3)23(18,17-12-8-5-9-13-17)19(21)16-10-6-4-7-11-16/h4-13,18-20H,14H2,1-3H3/t18-,19+,20-,21-,22-,23-/m0/s1
InChIKeyKDYDCEGXQUSAMS-ZKPZVSKHSA-N
XLogP4.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(1S,2R,3S,4S,6R,7S)-2,4-dimethyl-1,7-diphenyl-3-tricyclo[2.2.1.02,6]heptanyl] acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4S,6R,7S)-2,4-dimethyl-1,7-diphenyl-3-tricyclo[2.2.1.02,6]heptanyl] acetate?
The IUPAC name of [(1S,2R,3S,4S,6R,7S)-2,4-dimethyl-1,7-diphenyl-3-tricyclo[2.2.1.02,6]heptanyl] acetate (CID 10782813) is [(1S,2R,3S,4S,6R,7S)-2,4-dimethyl-1,7-diphenyl-3-tricyclo[2.2.1.02,6]heptanyl] acetate.
What is the SMILES notation for [(1S,2R,3S,4S,6R,7S)-2,4-dimethyl-1,7-diphenyl-3-tricyclo[2.2.1.02,6]heptanyl] acetate?
The canonical SMILES for [(1S,2R,3S,4S,6R,7S)-2,4-dimethyl-1,7-diphenyl-3-tricyclo[2.2.1.02,6]heptanyl] acetate is CC(=O)O[C@H]1[C@@]2(C)C[C@H]3[C@]1(C)[C@]3(c1ccccc1)[C@@H]2c1ccccc1.
What is the InChIKey of [(1S,2R,3S,4S,6R,7S)-2,4-dimethyl-1,7-diphenyl-3-tricyclo[2.2.1.02,6]heptanyl] acetate?
The InChIKey is KDYDCEGXQUSAMS-ZKPZVSKHSA-N. The full InChI is InChI=1S/C23H24O2/c1-15(24)25-20-21(2)14-18-22(20,3)23(18,17-12-8-5-9-13-17)19(21)16-10-6-4-7-11-16/h4-13,18-20H,14H2,1-3H3/t18-,19+,20-,21-,22-,23-/m0/s1.
What are the key properties of [(1S,2R,3S,4S,6R,7S)-2,4-dimethyl-1,7-diphenyl-3-tricyclo[2.2.1.02,6]heptanyl] acetate?
[(1S,2R,3S,4S,6R,7S)-2,4-dimethyl-1,7-diphenyl-3-tricyclo[2.2.1.02,6]heptanyl] acetate has a molecular weight of 332.44 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4S,6R,7S)-2,4-dimethyl-1,7-diphenyl-3-tricyclo[2.2.1.02,6]heptanyl] acetate is sourced from PubChem (CID 10782813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).