(2R,3S,5'R)-1',3-dimethyl-5'-phenylspiro[3H-indene-2,4'-cyclohexene]-1-one

C22H22O — CID 14610816

IUPAC(2R,3S,5'R)-1',3-dimethyl-5'-phenylspiro[3H-indene-2,4'-cyclohexene]-1-one
SMILESCC1=CC[C@]2(C(=O)c3ccccc3[C@@H]2C)[C@@H](c2ccccc2)C1
InChIInChI=1S/C22H22O/c1-15-12-13-22(20(14-15)17-8-4-3-5-9-17)16(2)18-10-6-7-11-19(18)21(22)23/h3-12,16,20H,13-14H2,1-2H3/t16-,20+,22+/m0/s1
InChIKeyPSGACCSOWODBCN-SAWYMBPVSA-N
MW302.42 g/mol
LogP5.50
Rot. Bonds1

About (2R,3S,5'R)-1',3-dimethyl-5'-phenylspiro[3H-indene-2,4'-cyclohexene]-1-one

(2R,3S,5'R)-1',3-dimethyl-5'-phenylspiro[3H-indene-2,4'-cyclohexene]-1-one (PubChem CID 14610816) has the molecular formula C22H22O and a molecular weight of 302.42 g/mol. Its IUPAC name is (2R,3S,5'R)-1',3-dimethyl-5'-phenylspiro[3H-indene-2,4'-cyclohexene]-1-one.

Molecular Properties

Compound Name(2R,3S,5'R)-1',3-dimethyl-5'-phenylspiro[3H-indene-2,4'-cyclohexene]-1-one
PubChem CID14610816
Molecular FormulaC22H22O
Molecular Weight302.42 g/mol
Exact Mass302.17
IUPAC Name(2R,3S,5'R)-1',3-dimethyl-5'-phenylspiro[3H-indene-2,4'-cyclohexene]-1-one
SMILESCC1=CC[C@]2(C(=O)c3ccccc3[C@@H]2C)[C@@H](c2ccccc2)C1
InChIInChI=1S/C22H22O/c1-15-12-13-22(20(14-15)17-8-4-3-5-9-17)16(2)18-10-6-7-11-19(18)21(22)23/h3-12,16,20H,13-14H2,1-2H3/t16-,20+,22+/m0/s1
InChIKeyPSGACCSOWODBCN-SAWYMBPVSA-N
XLogP5.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.42
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5'R)-1',3-dimethyl-5'-phenylspiro[3H-indene-2,4'-cyclohexene]-1-one?
The IUPAC name of (2R,3S,5'R)-1',3-dimethyl-5'-phenylspiro[3H-indene-2,4'-cyclohexene]-1-one (CID 14610816) is (2R,3S,5'R)-1',3-dimethyl-5'-phenylspiro[3H-indene-2,4'-cyclohexene]-1-one.
What is the SMILES notation for (2R,3S,5'R)-1',3-dimethyl-5'-phenylspiro[3H-indene-2,4'-cyclohexene]-1-one?
The canonical SMILES for (2R,3S,5'R)-1',3-dimethyl-5'-phenylspiro[3H-indene-2,4'-cyclohexene]-1-one is CC1=CC[C@]2(C(=O)c3ccccc3[C@@H]2C)[C@@H](c2ccccc2)C1.
What is the InChIKey of (2R,3S,5'R)-1',3-dimethyl-5'-phenylspiro[3H-indene-2,4'-cyclohexene]-1-one?
The InChIKey is PSGACCSOWODBCN-SAWYMBPVSA-N. The full InChI is InChI=1S/C22H22O/c1-15-12-13-22(20(14-15)17-8-4-3-5-9-17)16(2)18-10-6-7-11-19(18)21(22)23/h3-12,16,20H,13-14H2,1-2H3/t16-,20+,22+/m0/s1.
What are the key properties of (2R,3S,5'R)-1',3-dimethyl-5'-phenylspiro[3H-indene-2,4'-cyclohexene]-1-one?
(2R,3S,5'R)-1',3-dimethyl-5'-phenylspiro[3H-indene-2,4'-cyclohexene]-1-one has a molecular weight of 302.42 g/mol, XLogP of 5.50, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5'R)-1',3-dimethyl-5'-phenylspiro[3H-indene-2,4'-cyclohexene]-1-one is sourced from PubChem (CID 14610816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).