(5'R)-5'-hydroxy-2',5',7'-trimethyl-1'-(4-methylphenyl)sulfanylspiro[cyclopropane-1,6'-indene]-4'-one

C21H22O2S — CID 70891759

IUPAC(5'R)-5'-hydroxy-2',5',7'-trimethyl-1'-(4-methylphenyl)sulfanylspiro[cyclopropane-1,6'-indene]-4'-one
SMILESCC1=C(Sc2ccc(C)cc2)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1
InChIInChI=1S/C21H22O2S/c1-12-5-7-15(8-6-12)24-18-13(2)11-16-17(18)14(3)21(9-10-21)20(4,23)19(16)22/h5-8,11,23H,9-10H2,1-4H3/t20-/m0/s1
InChIKeyQBTXXZGSUGRTOW-FQEVSTJZSA-N
MW338.47 g/mol
LogP4.73
Rot. Bonds2

About (5'R)-5'-hydroxy-2',5',7'-trimethyl-1'-(4-methylphenyl)sulfanylspiro[cyclopropane-1,6'-indene]-4'-one

(5'R)-5'-hydroxy-2',5',7'-trimethyl-1'-(4-methylphenyl)sulfanylspiro[cyclopropane-1,6'-indene]-4'-one (PubChem CID 70891759) has the molecular formula C21H22O2S and a molecular weight of 338.47 g/mol. Its IUPAC name is (5'R)-5'-hydroxy-2',5',7'-trimethyl-1'-(4-methylphenyl)sulfanylspiro[cyclopropane-1,6'-indene]-4'-one.

Molecular Properties

Compound Name(5'R)-5'-hydroxy-2',5',7'-trimethyl-1'-(4-methylphenyl)sulfanylspiro[cyclopropane-1,6'-indene]-4'-one
PubChem CID70891759
Molecular FormulaC21H22O2S
Molecular Weight338.47 g/mol
Exact Mass338.13
IUPAC Name(5'R)-5'-hydroxy-2',5',7'-trimethyl-1'-(4-methylphenyl)sulfanylspiro[cyclopropane-1,6'-indene]-4'-one
SMILESCC1=C(Sc2ccc(C)cc2)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1
InChIInChI=1S/C21H22O2S/c1-12-5-7-15(8-6-12)24-18-13(2)11-16-17(18)14(3)21(9-10-21)20(4,23)19(16)22/h5-8,11,23H,9-10H2,1-4H3/t20-/m0/s1
InChIKeyQBTXXZGSUGRTOW-FQEVSTJZSA-N
XLogP4.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5'R)-5'-hydroxy-2',5',7'-trimethyl-1'-(4-methylphenyl)sulfanylspiro[cyclopropane-1,6'-indene]-4'-one with MolForge

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Related Compounds

(5'R)-5'-hydroxy-2',5',7'-trimethyl-1'-[(4-methylphenyl)sulfanylmethyl]spiro[cyclopropane-1,6'-indene]-4'-one
CID 10713011
(5'R)-1'-(benzylsulfanylmethyl)-5'-hydroxy-2',5',7'-trimethylspiro[cyclopropane-1,6'-indene]-4'-one
CID 10545953
(6-Ethyl-1-hydroxy-3,4,6-trimethylcyclohex-3-en-1-yl)-[4-(2-hydroxyethylsulfanyl)phenyl]methanone
CID 20427257
(5'R)-5'-hydroxy-2',5',7'-trimethyl-3'-(4-methylphenyl)sulfanyl-1'-(phenylsulfanylmethyl)spiro[cyclopropane-1,6'-indene]-4'-one
CID 70891760
(5'R)-5'-hydroxy-2',5',7'-trimethyl-1',3'-bis[(4-methylphenyl)sulfanyl]spiro[cyclopropane-1,6'-indene]-4'-one
CID 70891762
(5'R)-1'-(benzylsulfanylmethyl)-5'-hydroxy-2',5'-dimethylspiro[cyclopropane-1,6'-indene]-4'-one
CID 71129434
3-Hydroxy-5-[1-[(4-methylphenyl)sulfanylmethyl]cyclopropyl]cyclohex-2-en-1-one
CID 90335687
(5'R)-5'-hydroxy-2',5',7'-trimethyl-3'-(4-methylphenyl)sulfanyl-1'-[(4-methylphenyl)sulfanylmethyl]spiro[cyclopropane-1,6'-indene]-4'-one
CID 118440019
(5'R)-5'-hydroxy-2',5',7'-trimethyl-1'-[3-(4-methylphenyl)sulfanyloxypropyl]spiro[cyclopropane-1,6'-indene]-4'-one
CID 121458939

Frequently Asked Questions

What is the IUPAC name of (5'R)-5'-hydroxy-2',5',7'-trimethyl-1'-(4-methylphenyl)sulfanylspiro[cyclopropane-1,6'-indene]-4'-one?
The IUPAC name of (5'R)-5'-hydroxy-2',5',7'-trimethyl-1'-(4-methylphenyl)sulfanylspiro[cyclopropane-1,6'-indene]-4'-one (CID 70891759) is (5'R)-5'-hydroxy-2',5',7'-trimethyl-1'-(4-methylphenyl)sulfanylspiro[cyclopropane-1,6'-indene]-4'-one.
What is the SMILES notation for (5'R)-5'-hydroxy-2',5',7'-trimethyl-1'-(4-methylphenyl)sulfanylspiro[cyclopropane-1,6'-indene]-4'-one?
The canonical SMILES for (5'R)-5'-hydroxy-2',5',7'-trimethyl-1'-(4-methylphenyl)sulfanylspiro[cyclopropane-1,6'-indene]-4'-one is CC1=C(Sc2ccc(C)cc2)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1.
What is the InChIKey of (5'R)-5'-hydroxy-2',5',7'-trimethyl-1'-(4-methylphenyl)sulfanylspiro[cyclopropane-1,6'-indene]-4'-one?
The InChIKey is QBTXXZGSUGRTOW-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H22O2S/c1-12-5-7-15(8-6-12)24-18-13(2)11-16-17(18)14(3)21(9-10-21)20(4,23)19(16)22/h5-8,11,23H,9-10H2,1-4H3/t20-/m0/s1.
What are the key properties of (5'R)-5'-hydroxy-2',5',7'-trimethyl-1'-(4-methylphenyl)sulfanylspiro[cyclopropane-1,6'-indene]-4'-one?
(5'R)-5'-hydroxy-2',5',7'-trimethyl-1'-(4-methylphenyl)sulfanylspiro[cyclopropane-1,6'-indene]-4'-one has a molecular weight of 338.47 g/mol, XLogP of 4.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5'R)-5'-hydroxy-2',5',7'-trimethyl-1'-(4-methylphenyl)sulfanylspiro[cyclopropane-1,6'-indene]-4'-one is sourced from PubChem (CID 70891759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).