(5'R)-5'-hydroxy-2',5',7'-trimethyl-3'-(4-methylphenyl)sulfanyl-1'-[(4-methylphenyl)sulfanylmethyl]spiro[cyclopropane-1,6'-indene]-4'-one

C29H30O2S2 — CID 118440019

IUPAC(5'R)-5'-hydroxy-2',5',7'-trimethyl-3'-(4-methylphenyl)sulfanyl-1'-[(4-methylphenyl)sulfanylmethyl]spiro[cyclopropane-1,6'-indene]-4'-one
SMILESCC1=C(CSc2ccc(C)cc2)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1Sc1ccc(C)cc1
InChIInChI=1S/C29H30O2S2/c1-17-6-10-21(11-7-17)32-16-23-19(3)26(33-22-12-8-18(2)9-13-22)25-24(23)20(4)29(14-15-29)28(5,31)27(25)30/h6-13,31H,14-16H2,1-5H3/t28-/m0/s1
InChIKeyVMBURDXVLCGZMN-NDEPHWFRSA-N
MW474.69 g/mol
LogP7.20
Rot. Bonds5

About (5'R)-5'-hydroxy-2',5',7'-trimethyl-3'-(4-methylphenyl)sulfanyl-1'-[(4-methylphenyl)sulfanylmethyl]spiro[cyclopropane-1,6'-indene]-4'-one

(5'R)-5'-hydroxy-2',5',7'-trimethyl-3'-(4-methylphenyl)sulfanyl-1'-[(4-methylphenyl)sulfanylmethyl]spiro[cyclopropane-1,6'-indene]-4'-one (PubChem CID 118440019) has the molecular formula C29H30O2S2 and a molecular weight of 474.69 g/mol. Its IUPAC name is (5'R)-5'-hydroxy-2',5',7'-trimethyl-3'-(4-methylphenyl)sulfanyl-1'-[(4-methylphenyl)sulfanylmethyl]spiro[cyclopropane-1,6'-indene]-4'-one.

Molecular Properties

Compound Name(5'R)-5'-hydroxy-2',5',7'-trimethyl-3'-(4-methylphenyl)sulfanyl-1'-[(4-methylphenyl)sulfanylmethyl]spiro[cyclopropane-1,6'-indene]-4'-one
PubChem CID118440019
Molecular FormulaC29H30O2S2
Molecular Weight474.69 g/mol
Exact Mass474.17
IUPAC Name(5'R)-5'-hydroxy-2',5',7'-trimethyl-3'-(4-methylphenyl)sulfanyl-1'-[(4-methylphenyl)sulfanylmethyl]spiro[cyclopropane-1,6'-indene]-4'-one
SMILESCC1=C(CSc2ccc(C)cc2)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1Sc1ccc(C)cc1
InChIInChI=1S/C29H30O2S2/c1-17-6-10-21(11-7-17)32-16-23-19(3)26(33-22-12-8-18(2)9-13-22)25-24(23)20(4)29(14-15-29)28(5,31)27(25)30/h6-13,31H,14-16H2,1-5H3/t28-/m0/s1
InChIKeyVMBURDXVLCGZMN-NDEPHWFRSA-N
XLogP7.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.69
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5'R)-5'-hydroxy-2',5',7'-trimethyl-3'-(4-methylphenyl)sulfanyl-1'-[(4-methylphenyl)sulfanylmethyl]spiro[cyclopropane-1,6'-indene]-4'-one?
The IUPAC name of (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) is (5'R)-5'-hydroxy-2',5',7'-trimethyl-3'-(4-methylphenyl)sulfanyl-1'-[(4-methylphenyl)sulfanylmethyl]spiro[cyclopropane-1,6'-indene]-4'-one.
What is the SMILES notation for (5'R)-5'-hydroxy-2',5',7'-trimethyl-3'-(4-methylphenyl)sulfanyl-1'-[(4-methylphenyl)sulfanylmethyl]spiro[cyclopropane-1,6'-indene]-4'-one?
The canonical SMILES for (5'R)-5'-hydroxy-2',5',7'-trimethyl-3'-(4-methylphenyl)sulfanyl-1'-[(4-methylphenyl)sulfanylmethyl]spiro[cyclopropane-1,6'-indene]-4'-one is CC1=C(CSc2ccc(C)cc2)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1Sc1ccc(C)cc1.
What is the InChIKey of (5'R)-5'-hydroxy-2',5',7'-trimethyl-3'-(4-methylphenyl)sulfanyl-1'-[(4-methylphenyl)sulfanylmethyl]spiro[cyclopropane-1,6'-indene]-4'-one?
The InChIKey is VMBURDXVLCGZMN-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H30O2S2/c1-17-6-10-21(11-7-17)32-16-23-19(3)26(33-22-12-8-18(2)9-13-22)25-24(23)20(4)29(14-15-29)28(5,31)27(25)30/h6-13,31H,14-16H2,1-5H3/t28-/m0/s1.
What are the key properties of (5'R)-5'-hydroxy-2',5',7'-trimethyl-3'-(4-methylphenyl)sulfanyl-1'-[(4-methylphenyl)sulfanylmethyl]spiro[cyclopropane-1,6'-indene]-4'-one?
(5'R)-5'-hydroxy-2',5',7'-trimethyl-3'-(4-methylphenyl)sulfanyl-1'-[(4-methylphenyl)sulfanylmethyl]spiro[cyclopropane-1,6'-indene]-4'-one has a molecular weight of 474.69 g/mol, XLogP of 7.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5'R)-5'-hydroxy-2',5',7'-trimethyl-3'-(4-methylphenyl)sulfanyl-1'-[(4-methylphenyl)sulfanylmethyl]spiro[cyclopropane-1,6'-indene]-4'-one is sourced from PubChem (CID 118440019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).