(1S,3R,4S)-3-benzhydryl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C23H26O — CID 7053658

IUPAC(1S,3R,4S)-3-benzhydryl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@H]2CC[C@]1(C)C(=O)[C@H]2C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H26O/c1-22(2)18-14-15-23(22,3)21(24)20(18)19(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18-20H,14-15H2,1-3H3/t18-,20+,23+/m0/s1
InChIKeyKRVVIJQGWHRMOM-JXHRLWIKSA-N
MW318.46 g/mol
LogP5.46
Rot. Bonds3

About (1S,3R,4S)-3-benzhydryl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

(1S,3R,4S)-3-benzhydryl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 7053658) has the molecular formula C23H26O and a molecular weight of 318.46 g/mol. Its IUPAC name is (1S,3R,4S)-3-benzhydryl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,3R,4S)-3-benzhydryl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID7053658
Molecular FormulaC23H26O
Molecular Weight318.46 g/mol
Exact Mass318.20
IUPAC Name(1S,3R,4S)-3-benzhydryl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@H]2CC[C@]1(C)C(=O)[C@H]2C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H26O/c1-22(2)18-14-15-23(22,3)21(24)20(18)19(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18-20H,14-15H2,1-3H3/t18-,20+,23+/m0/s1
InChIKeyKRVVIJQGWHRMOM-JXHRLWIKSA-N
XLogP5.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.46
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S)-3-benzhydryl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,3R,4S)-3-benzhydryl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 7053658) is (1S,3R,4S)-3-benzhydryl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,3R,4S)-3-benzhydryl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,3R,4S)-3-benzhydryl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@H]2C(c1ccccc1)c1ccccc1.
What is the InChIKey of (1S,3R,4S)-3-benzhydryl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is KRVVIJQGWHRMOM-JXHRLWIKSA-N. The full InChI is InChI=1S/C23H26O/c1-22(2)18-14-15-23(22,3)21(24)20(18)19(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18-20H,14-15H2,1-3H3/t18-,20+,23+/m0/s1.
What are the key properties of (1S,3R,4S)-3-benzhydryl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
(1S,3R,4S)-3-benzhydryl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 318.46 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S)-3-benzhydryl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 7053658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).