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

C21H22O2S — CID 71129434

IUPAC(5'R)-1'-(benzylsulfanylmethyl)-5'-hydroxy-2',5'-dimethylspiro[cyclopropane-1,6'-indene]-4'-one
SMILESCC1=C(CSCc2ccccc2)C2=CC3(CC3)[C@@](C)(O)C(=O)C2=C1
InChIInChI=1S/C21H22O2S/c1-14-10-16-17(11-21(8-9-21)20(2,23)19(16)22)18(14)13-24-12-15-6-4-3-5-7-15/h3-7,10-11,23H,8-9,12-13H2,1-2H3/t20-/m0/s1
InChIKeyXKTQOZVWYPIPBT-FQEVSTJZSA-N
MW338.47 g/mol
LogP4.22
Rot. Bonds4

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

(5'R)-1'-(benzylsulfanylmethyl)-5'-hydroxy-2',5'-dimethylspiro[cyclopropane-1,6'-indene]-4'-one (PubChem CID 71129434) has the molecular formula C21H22O2S and a molecular weight of 338.47 g/mol. Its IUPAC name is (5'R)-1'-(benzylsulfanylmethyl)-5'-hydroxy-2',5'-dimethylspiro[cyclopropane-1,6'-indene]-4'-one.

Molecular Properties

Compound Name(5'R)-1'-(benzylsulfanylmethyl)-5'-hydroxy-2',5'-dimethylspiro[cyclopropane-1,6'-indene]-4'-one
PubChem CID71129434
Molecular FormulaC21H22O2S
Molecular Weight338.47 g/mol
Exact Mass338.13
IUPAC Name(5'R)-1'-(benzylsulfanylmethyl)-5'-hydroxy-2',5'-dimethylspiro[cyclopropane-1,6'-indene]-4'-one
SMILESCC1=C(CSCc2ccccc2)C2=CC3(CC3)[C@@](C)(O)C(=O)C2=C1
InChIInChI=1S/C21H22O2S/c1-14-10-16-17(11-21(8-9-21)20(2,23)19(16)22)18(14)13-24-12-15-6-4-3-5-7-15/h3-7,10-11,23H,8-9,12-13H2,1-2H3/t20-/m0/s1
InChIKeyXKTQOZVWYPIPBT-FQEVSTJZSA-N
XLogP4.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 54.22
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'-dimethylspiro[cyclopropane-1,6'-indene]-4'-one?
The IUPAC name of (5'R)-1'-(benzylsulfanylmethyl)-5'-hydroxy-2',5'-dimethylspiro[cyclopropane-1,6'-indene]-4'-one (CID 71129434) is (5'R)-1'-(benzylsulfanylmethyl)-5'-hydroxy-2',5'-dimethylspiro[cyclopropane-1,6'-indene]-4'-one.
What is the SMILES notation for (5'R)-1'-(benzylsulfanylmethyl)-5'-hydroxy-2',5'-dimethylspiro[cyclopropane-1,6'-indene]-4'-one?
The canonical SMILES for (5'R)-1'-(benzylsulfanylmethyl)-5'-hydroxy-2',5'-dimethylspiro[cyclopropane-1,6'-indene]-4'-one is CC1=C(CSCc2ccccc2)C2=CC3(CC3)[C@@](C)(O)C(=O)C2=C1.
What is the InChIKey of (5'R)-1'-(benzylsulfanylmethyl)-5'-hydroxy-2',5'-dimethylspiro[cyclopropane-1,6'-indene]-4'-one?
The InChIKey is XKTQOZVWYPIPBT-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H22O2S/c1-14-10-16-17(11-21(8-9-21)20(2,23)19(16)22)18(14)13-24-12-15-6-4-3-5-7-15/h3-7,10-11,23H,8-9,12-13H2,1-2H3/t20-/m0/s1.
What are the key properties of (5'R)-1'-(benzylsulfanylmethyl)-5'-hydroxy-2',5'-dimethylspiro[cyclopropane-1,6'-indene]-4'-one?
(5'R)-1'-(benzylsulfanylmethyl)-5'-hydroxy-2',5'-dimethylspiro[cyclopropane-1,6'-indene]-4'-one has a molecular weight of 338.47 g/mol, XLogP of 4.22, 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'-dimethylspiro[cyclopropane-1,6'-indene]-4'-one is sourced from PubChem (CID 71129434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).