(5'R)-1'-(benzylsulfanylmethyl)-5'-hydroxy-2',5',7'-trimethylspiro[cyclopropane-1,6'-indene]-4'-one

C22H24O2S — CID 10545953

IUPAC(5'R)-1'-(benzylsulfanylmethyl)-5'-hydroxy-2',5',7'-trimethylspiro[cyclopropane-1,6'-indene]-4'-one
SMILESCC1=C(CSCc2ccccc2)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1
InChIInChI=1S/C22H24O2S/c1-14-11-17-19(15(2)22(9-10-22)21(3,24)20(17)23)18(14)13-25-12-16-7-5-4-6-8-16/h4-8,11,24H,9-10,12-13H2,1-3H3/t21-/m0/s1
InChIKeyRGFRJQDBFIUYTK-NRFANRHFSA-N
MW352.50 g/mol
LogP4.61
Rot. Bonds4

About (5'R)-1'-(benzylsulfanylmethyl)-5'-hydroxy-2',5',7'-trimethylspiro[cyclopropane-1,6'-indene]-4'-one

(5'R)-1'-(benzylsulfanylmethyl)-5'-hydroxy-2',5',7'-trimethylspiro[cyclopropane-1,6'-indene]-4'-one (PubChem CID 10545953) has the molecular formula C22H24O2S and a molecular weight of 352.50 g/mol. Its IUPAC name is (5'R)-1'-(benzylsulfanylmethyl)-5'-hydroxy-2',5',7'-trimethylspiro[cyclopropane-1,6'-indene]-4'-one.

Molecular Properties

Compound Name(5'R)-1'-(benzylsulfanylmethyl)-5'-hydroxy-2',5',7'-trimethylspiro[cyclopropane-1,6'-indene]-4'-one
PubChem CID10545953
Molecular FormulaC22H24O2S
Molecular Weight352.50 g/mol
Exact Mass352.15
IUPAC Name(5'R)-1'-(benzylsulfanylmethyl)-5'-hydroxy-2',5',7'-trimethylspiro[cyclopropane-1,6'-indene]-4'-one
SMILESCC1=C(CSCc2ccccc2)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1
InChIInChI=1S/C22H24O2S/c1-14-11-17-19(15(2)22(9-10-22)21(3,24)20(17)23)18(14)13-25-12-16-7-5-4-6-8-16/h4-8,11,24H,9-10,12-13H2,1-3H3/t21-/m0/s1
InChIKeyRGFRJQDBFIUYTK-NRFANRHFSA-N
XLogP4.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5'R)-1'-(benzylsulfanylmethyl)-5'-hydroxy-2',5',7'-trimethylspiro[cyclopropane-1,6'-indene]-4'-one?
The IUPAC name of (5'R)-1'-(benzylsulfanylmethyl)-5'-hydroxy-2',5',7'-trimethylspiro[cyclopropane-1,6'-indene]-4'-one (CID 10545953) is (5'R)-1'-(benzylsulfanylmethyl)-5'-hydroxy-2',5',7'-trimethylspiro[cyclopropane-1,6'-indene]-4'-one.
What is the SMILES notation for (5'R)-1'-(benzylsulfanylmethyl)-5'-hydroxy-2',5',7'-trimethylspiro[cyclopropane-1,6'-indene]-4'-one?
The canonical SMILES for (5'R)-1'-(benzylsulfanylmethyl)-5'-hydroxy-2',5',7'-trimethylspiro[cyclopropane-1,6'-indene]-4'-one is CC1=C(CSCc2ccccc2)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1.
What is the InChIKey of (5'R)-1'-(benzylsulfanylmethyl)-5'-hydroxy-2',5',7'-trimethylspiro[cyclopropane-1,6'-indene]-4'-one?
The InChIKey is RGFRJQDBFIUYTK-NRFANRHFSA-N. The full InChI is InChI=1S/C22H24O2S/c1-14-11-17-19(15(2)22(9-10-22)21(3,24)20(17)23)18(14)13-25-12-16-7-5-4-6-8-16/h4-8,11,24H,9-10,12-13H2,1-3H3/t21-/m0/s1.
What are the key properties of (5'R)-1'-(benzylsulfanylmethyl)-5'-hydroxy-2',5',7'-trimethylspiro[cyclopropane-1,6'-indene]-4'-one?
(5'R)-1'-(benzylsulfanylmethyl)-5'-hydroxy-2',5',7'-trimethylspiro[cyclopropane-1,6'-indene]-4'-one has a molecular weight of 352.50 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5'R)-1'-(benzylsulfanylmethyl)-5'-hydroxy-2',5',7'-trimethylspiro[cyclopropane-1,6'-indene]-4'-one is sourced from PubChem (CID 10545953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).