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

C28H28O2S2 — CID 70891760

IUPAC(5'R)-5'-hydroxy-2',5',7'-trimethyl-3'-(4-methylphenyl)sulfanyl-1'-(phenylsulfanylmethyl)spiro[cyclopropane-1,6'-indene]-4'-one
SMILESCC1=C(CSc2ccccc2)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1Sc1ccc(C)cc1
InChIInChI=1S/C28H28O2S2/c1-17-10-12-21(13-11-17)32-25-18(2)22(16-31-20-8-6-5-7-9-20)23-19(3)28(14-15-28)27(4,30)26(29)24(23)25/h5-13,30H,14-16H2,1-4H3/t27-/m0/s1
InChIKeyYDAWVMXNDMNJEV-MHZLTWQESA-N
MW460.66 g/mol
LogP6.89
Rot. Bonds5

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

(5'R)-5'-hydroxy-2',5',7'-trimethyl-3'-(4-methylphenyl)sulfanyl-1'-(phenylsulfanylmethyl)spiro[cyclopropane-1,6'-indene]-4'-one (PubChem CID 70891760) 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-3'-(4-methylphenyl)sulfanyl-1'-(phenylsulfanylmethyl)spiro[cyclopropane-1,6'-indene]-4'-one.

Molecular Properties

Compound Name(5'R)-5'-hydroxy-2',5',7'-trimethyl-3'-(4-methylphenyl)sulfanyl-1'-(phenylsulfanylmethyl)spiro[cyclopropane-1,6'-indene]-4'-one
PubChem CID70891760
Molecular FormulaC28H28O2S2
Molecular Weight460.66 g/mol
Exact Mass460.15
IUPAC Name(5'R)-5'-hydroxy-2',5',7'-trimethyl-3'-(4-methylphenyl)sulfanyl-1'-(phenylsulfanylmethyl)spiro[cyclopropane-1,6'-indene]-4'-one
SMILESCC1=C(CSc2ccccc2)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1Sc1ccc(C)cc1
InChIInChI=1S/C28H28O2S2/c1-17-10-12-21(13-11-17)32-25-18(2)22(16-31-20-8-6-5-7-9-20)23-19(3)28(14-15-28)27(4,30)26(29)24(23)25/h5-13,30H,14-16H2,1-4H3/t27-/m0/s1
InChIKeyYDAWVMXNDMNJEV-MHZLTWQESA-N
XLogP6.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.66
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 10545953
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CID 70891759
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CID 70891762
CID 70891762
CID 71129434
CID 71129434
CID 90335687
CID 90335687
CID 118440019
CID 118440019
CID 71326644
CID 71326644
CID 71326698
CID 71326698

Frequently Asked Questions

What is the IUPAC name of (5'R)-5'-hydroxy-2',5',7'-trimethyl-3'-(4-methylphenyl)sulfanyl-1'-(phenylsulfanylmethyl)spiro[cyclopropane-1,6'-indene]-4'-one?
The IUPAC name of (5'R)-5'-hydroxy-2',5',7'-trimethyl-3'-(4-methylphenyl)sulfanyl-1'-(phenylsulfanylmethyl)spiro[cyclopropane-1,6'-indene]-4'-one (CID 70891760) is (5'R)-5'-hydroxy-2',5',7'-trimethyl-3'-(4-methylphenyl)sulfanyl-1'-(phenylsulfanylmethyl)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'-(phenylsulfanylmethyl)spiro[cyclopropane-1,6'-indene]-4'-one?
The canonical SMILES for (5'R)-5'-hydroxy-2',5',7'-trimethyl-3'-(4-methylphenyl)sulfanyl-1'-(phenylsulfanylmethyl)spiro[cyclopropane-1,6'-indene]-4'-one is CC1=C(CSc2ccccc2)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'-(phenylsulfanylmethyl)spiro[cyclopropane-1,6'-indene]-4'-one?
The InChIKey is YDAWVMXNDMNJEV-MHZLTWQESA-N. The full InChI is InChI=1S/C28H28O2S2/c1-17-10-12-21(13-11-17)32-25-18(2)22(16-31-20-8-6-5-7-9-20)23-19(3)28(14-15-28)27(4,30)26(29)24(23)25/h5-13,30H,14-16H2,1-4H3/t27-/m0/s1.
What are the key properties of (5'R)-5'-hydroxy-2',5',7'-trimethyl-3'-(4-methylphenyl)sulfanyl-1'-(phenylsulfanylmethyl)spiro[cyclopropane-1,6'-indene]-4'-one?
(5'R)-5'-hydroxy-2',5',7'-trimethyl-3'-(4-methylphenyl)sulfanyl-1'-(phenylsulfanylmethyl)spiro[cyclopropane-1,6'-indene]-4'-one has a molecular weight of 460.66 g/mol, XLogP of 6.89, 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'-(phenylsulfanylmethyl)spiro[cyclopropane-1,6'-indene]-4'-one is sourced from PubChem (CID 70891760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).