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

C24H28O3S — CID 121458939

IUPAC(5'R)-5'-hydroxy-2',5',7'-trimethyl-1'-[3-(4-methylphenyl)sulfanyloxypropyl]spiro[cyclopropane-1,6'-indene]-4'-one
SMILESCC1=C(CCCOSc2ccc(C)cc2)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1
InChIInChI=1S/C24H28O3S/c1-15-7-9-18(10-8-15)28-27-13-5-6-19-16(2)14-20-21(19)17(3)24(11-12-24)23(4,26)22(20)25/h7-10,14,26H,5-6,11-13H2,1-4H3/t23-/m0/s1
InChIKeyKQSVVMIVPIAAPV-QHCPKHFHSA-N
MW396.55 g/mol
LogP5.49
Rot. Bonds6

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

(5'R)-5'-hydroxy-2',5',7'-trimethyl-1'-[3-(4-methylphenyl)sulfanyloxypropyl]spiro[cyclopropane-1,6'-indene]-4'-one (PubChem CID 121458939) has the molecular formula C24H28O3S and a molecular weight of 396.55 g/mol. Its IUPAC name is (5'R)-5'-hydroxy-2',5',7'-trimethyl-1'-[3-(4-methylphenyl)sulfanyloxypropyl]spiro[cyclopropane-1,6'-indene]-4'-one.

Molecular Properties

Compound Name(5'R)-5'-hydroxy-2',5',7'-trimethyl-1'-[3-(4-methylphenyl)sulfanyloxypropyl]spiro[cyclopropane-1,6'-indene]-4'-one
PubChem CID121458939
Molecular FormulaC24H28O3S
Molecular Weight396.55 g/mol
Exact Mass396.18
IUPAC Name(5'R)-5'-hydroxy-2',5',7'-trimethyl-1'-[3-(4-methylphenyl)sulfanyloxypropyl]spiro[cyclopropane-1,6'-indene]-4'-one
SMILESCC1=C(CCCOSc2ccc(C)cc2)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1
InChIInChI=1S/C24H28O3S/c1-15-7-9-18(10-8-15)28-27-13-5-6-19-16(2)14-20-21(19)17(3)24(11-12-24)23(4,26)22(20)25/h7-10,14,26H,5-6,11-13H2,1-4H3/t23-/m0/s1
InChIKeyKQSVVMIVPIAAPV-QHCPKHFHSA-N
XLogP5.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.55
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5'R)-5'-hydroxy-2',5',7'-trimethyl-1'-[3-(4-methylphenyl)sulfanyloxypropyl]spiro[cyclopropane-1,6'-indene]-4'-one?
The IUPAC name of (5'R)-5'-hydroxy-2',5',7'-trimethyl-1'-[3-(4-methylphenyl)sulfanyloxypropyl]spiro[cyclopropane-1,6'-indene]-4'-one (CID 121458939) is (5'R)-5'-hydroxy-2',5',7'-trimethyl-1'-[3-(4-methylphenyl)sulfanyloxypropyl]spiro[cyclopropane-1,6'-indene]-4'-one.
What is the SMILES notation for (5'R)-5'-hydroxy-2',5',7'-trimethyl-1'-[3-(4-methylphenyl)sulfanyloxypropyl]spiro[cyclopropane-1,6'-indene]-4'-one?
The canonical SMILES for (5'R)-5'-hydroxy-2',5',7'-trimethyl-1'-[3-(4-methylphenyl)sulfanyloxypropyl]spiro[cyclopropane-1,6'-indene]-4'-one is CC1=C(CCCOSc2ccc(C)cc2)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1.
What is the InChIKey of (5'R)-5'-hydroxy-2',5',7'-trimethyl-1'-[3-(4-methylphenyl)sulfanyloxypropyl]spiro[cyclopropane-1,6'-indene]-4'-one?
The InChIKey is KQSVVMIVPIAAPV-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H28O3S/c1-15-7-9-18(10-8-15)28-27-13-5-6-19-16(2)14-20-21(19)17(3)24(11-12-24)23(4,26)22(20)25/h7-10,14,26H,5-6,11-13H2,1-4H3/t23-/m0/s1.
What are the key properties of (5'R)-5'-hydroxy-2',5',7'-trimethyl-1'-[3-(4-methylphenyl)sulfanyloxypropyl]spiro[cyclopropane-1,6'-indene]-4'-one?
(5'R)-5'-hydroxy-2',5',7'-trimethyl-1'-[3-(4-methylphenyl)sulfanyloxypropyl]spiro[cyclopropane-1,6'-indene]-4'-one has a molecular weight of 396.55 g/mol, XLogP of 5.49, 6 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-(4-methylphenyl)sulfanyloxypropyl]spiro[cyclopropane-1,6'-indene]-4'-one is sourced from PubChem (CID 121458939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).