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

C28H28O2S2 — CID 70891762

IUPAC(5'R)-5'-hydroxy-2',5',7'-trimethyl-1',3'-bis[(4-methylphenyl)sulfanyl]spiro[cyclopropane-1,6'-indene]-4'-one
SMILESCC1=C(Sc2ccc(C)cc2)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1Sc1ccc(C)cc1
InChIInChI=1S/C28H28O2S2/c1-16-6-10-20(11-7-16)31-24-18(3)25(32-21-12-8-17(2)9-13-21)23-22(24)19(4)28(14-15-28)27(5,30)26(23)29/h6-13,30H,14-15H2,1-5H3/t27-/m0/s1
InChIKeyZAIYKMUXBIYEQV-MHZLTWQESA-N
MW460.66 g/mol
LogP7.16
Rot. Bonds4

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

(5'R)-5'-hydroxy-2',5',7'-trimethyl-1',3'-bis[(4-methylphenyl)sulfanyl]spiro[cyclopropane-1,6'-indene]-4'-one (PubChem CID 70891762) has the molecular formula C28H28O2S2 and a molecular weight of 460.66 g/mol. Its IUPAC name is (5'R)-5'-hydroxy-2',5',7'-trimethyl-1',3'-bis[(4-methylphenyl)sulfanyl]spiro[cyclopropane-1,6'-indene]-4'-one.

Molecular Properties

Compound Name(5'R)-5'-hydroxy-2',5',7'-trimethyl-1',3'-bis[(4-methylphenyl)sulfanyl]spiro[cyclopropane-1,6'-indene]-4'-one
PubChem CID70891762
Molecular FormulaC28H28O2S2
Molecular Weight460.66 g/mol
Exact Mass460.15
IUPAC Name(5'R)-5'-hydroxy-2',5',7'-trimethyl-1',3'-bis[(4-methylphenyl)sulfanyl]spiro[cyclopropane-1,6'-indene]-4'-one
SMILESCC1=C(Sc2ccc(C)cc2)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1Sc1ccc(C)cc1
InChIInChI=1S/C28H28O2S2/c1-16-6-10-20(11-7-16)31-24-18(3)25(32-21-12-8-17(2)9-13-21)23-22(24)19(4)28(14-15-28)27(5,30)26(23)29/h6-13,30H,14-15H2,1-5H3/t27-/m0/s1
InChIKeyZAIYKMUXBIYEQV-MHZLTWQESA-N
XLogP7.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.66
LogP ≤ 57.16
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-1',3'-bis[(4-methylphenyl)sulfanyl]spiro[cyclopropane-1,6'-indene]-4'-one?
The IUPAC name of (5'R)-5'-hydroxy-2',5',7'-trimethyl-1',3'-bis[(4-methylphenyl)sulfanyl]spiro[cyclopropane-1,6'-indene]-4'-one (CID 70891762) is (5'R)-5'-hydroxy-2',5',7'-trimethyl-1',3'-bis[(4-methylphenyl)sulfanyl]spiro[cyclopropane-1,6'-indene]-4'-one.
What is the SMILES notation for (5'R)-5'-hydroxy-2',5',7'-trimethyl-1',3'-bis[(4-methylphenyl)sulfanyl]spiro[cyclopropane-1,6'-indene]-4'-one?
The canonical SMILES for (5'R)-5'-hydroxy-2',5',7'-trimethyl-1',3'-bis[(4-methylphenyl)sulfanyl]spiro[cyclopropane-1,6'-indene]-4'-one is CC1=C(Sc2ccc(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-1',3'-bis[(4-methylphenyl)sulfanyl]spiro[cyclopropane-1,6'-indene]-4'-one?
The InChIKey is ZAIYKMUXBIYEQV-MHZLTWQESA-N. The full InChI is InChI=1S/C28H28O2S2/c1-16-6-10-20(11-7-16)31-24-18(3)25(32-21-12-8-17(2)9-13-21)23-22(24)19(4)28(14-15-28)27(5,30)26(23)29/h6-13,30H,14-15H2,1-5H3/t27-/m0/s1.
What are the key properties of (5'R)-5'-hydroxy-2',5',7'-trimethyl-1',3'-bis[(4-methylphenyl)sulfanyl]spiro[cyclopropane-1,6'-indene]-4'-one?
(5'R)-5'-hydroxy-2',5',7'-trimethyl-1',3'-bis[(4-methylphenyl)sulfanyl]spiro[cyclopropane-1,6'-indene]-4'-one has a molecular weight of 460.66 g/mol, XLogP of 7.16, 4 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-1',3'-bis[(4-methylphenyl)sulfanyl]spiro[cyclopropane-1,6'-indene]-4'-one is sourced from PubChem (CID 70891762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).