(1S,2S,4S,5S,7R)-3,3-dimethyl-2,4-diphenyltricyclo[3.2.0.02,7]heptan-6-one

C21H20O — CID 98163294

IUPAC(1S,2S,4S,5S,7R)-3,3-dimethyl-2,4-diphenyltricyclo[3.2.0.02,7]heptan-6-one
SMILESCC1(C)[C@H](c2ccccc2)[C@H]2C(=O)[C@@H]3[C@H]2[C@]31c1ccccc1
InChIInChI=1S/C21H20O/c1-20(2)16(13-9-5-3-6-10-13)15-17-18(19(15)22)21(17,20)14-11-7-4-8-12-14/h3-12,15-18H,1-2H3/t15-,16-,17+,18+,21-/m1/s1
InChIKeyBZNIPFYGQVUZJW-YXZMJPADSA-N
MW288.39 g/mol
LogP4.19
Rot. Bonds2

About (1S,2S,4S,5S,7R)-3,3-dimethyl-2,4-diphenyltricyclo[3.2.0.02,7]heptan-6-one

(1S,2S,4S,5S,7R)-3,3-dimethyl-2,4-diphenyltricyclo[3.2.0.02,7]heptan-6-one (PubChem CID 98163294) has the molecular formula C21H20O and a molecular weight of 288.39 g/mol. Its IUPAC name is (1S,2S,4S,5S,7R)-3,3-dimethyl-2,4-diphenyltricyclo[3.2.0.02,7]heptan-6-one.

Molecular Properties

Compound Name(1S,2S,4S,5S,7R)-3,3-dimethyl-2,4-diphenyltricyclo[3.2.0.02,7]heptan-6-one
PubChem CID98163294
Molecular FormulaC21H20O
Molecular Weight288.39 g/mol
Exact Mass288.15
IUPAC Name(1S,2S,4S,5S,7R)-3,3-dimethyl-2,4-diphenyltricyclo[3.2.0.02,7]heptan-6-one
SMILESCC1(C)[C@H](c2ccccc2)[C@H]2C(=O)[C@@H]3[C@H]2[C@]31c1ccccc1
InChIInChI=1S/C21H20O/c1-20(2)16(13-9-5-3-6-10-13)15-17-18(19(15)22)21(17,20)14-11-7-4-8-12-14/h3-12,15-18H,1-2H3/t15-,16-,17+,18+,21-/m1/s1
InChIKeyBZNIPFYGQVUZJW-YXZMJPADSA-N
XLogP4.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1S,2S,4S,5S,7R)-3,3-dimethyl-2,4-diphenyltricyclo[3.2.0.02,7]heptan-6-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5S,7R)-3,3-dimethyl-2,4-diphenyltricyclo[3.2.0.02,7]heptan-6-one?
The IUPAC name of (1S,2S,4S,5S,7R)-3,3-dimethyl-2,4-diphenyltricyclo[3.2.0.02,7]heptan-6-one (CID 98163294) is (1S,2S,4S,5S,7R)-3,3-dimethyl-2,4-diphenyltricyclo[3.2.0.02,7]heptan-6-one.
What is the SMILES notation for (1S,2S,4S,5S,7R)-3,3-dimethyl-2,4-diphenyltricyclo[3.2.0.02,7]heptan-6-one?
The canonical SMILES for (1S,2S,4S,5S,7R)-3,3-dimethyl-2,4-diphenyltricyclo[3.2.0.02,7]heptan-6-one is CC1(C)[C@H](c2ccccc2)[C@H]2C(=O)[C@@H]3[C@H]2[C@]31c1ccccc1.
What is the InChIKey of (1S,2S,4S,5S,7R)-3,3-dimethyl-2,4-diphenyltricyclo[3.2.0.02,7]heptan-6-one?
The InChIKey is BZNIPFYGQVUZJW-YXZMJPADSA-N. The full InChI is InChI=1S/C21H20O/c1-20(2)16(13-9-5-3-6-10-13)15-17-18(19(15)22)21(17,20)14-11-7-4-8-12-14/h3-12,15-18H,1-2H3/t15-,16-,17+,18+,21-/m1/s1.
What are the key properties of (1S,2S,4S,5S,7R)-3,3-dimethyl-2,4-diphenyltricyclo[3.2.0.02,7]heptan-6-one?
(1S,2S,4S,5S,7R)-3,3-dimethyl-2,4-diphenyltricyclo[3.2.0.02,7]heptan-6-one has a molecular weight of 288.39 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5S,7R)-3,3-dimethyl-2,4-diphenyltricyclo[3.2.0.02,7]heptan-6-one is sourced from PubChem (CID 98163294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).