(3-hydroxy-2-oxopropyl) [(3E)-3-[[4-[(E)-(4-ethyl-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate

C32H40O7S — CID 58090122

IUPAC(3-hydroxy-2-oxopropyl) [(3E)-3-[[4-[(E)-(4-ethyl-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
SMILESCCC12CCC(/C(=C\c3ccc(/C=C4/C(=O)C5(CS(=O)(=O)OCC(=O)CO)CCC4C5(C)C)cc3)C1=O)C2(C)C
InChIInChI=1S/C32H40O7S/c1-6-31-13-11-25(29(31,2)3)23(27(31)35)15-20-7-9-21(10-8-20)16-24-26-12-14-32(28(24)36,30(26,4)5)19-40(37,38)39-18-22(34)17-33/h7-10,15-16,25-26,33H,6,11-14,17-19H2,1-5H3/b23-15+,24-16+
InChIKeyAIRMDAPJHVPBCN-DFEHQXHXSA-N
MW568.73 g/mol
LogP4.78
Rot. Bonds9

About (3-hydroxy-2-oxopropyl) [(3E)-3-[[4-[(E)-(4-ethyl-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate

(3-hydroxy-2-oxopropyl) [(3E)-3-[[4-[(E)-(4-ethyl-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate (PubChem CID 58090122) has the molecular formula C32H40O7S and a molecular weight of 568.73 g/mol. Its IUPAC name is (3-hydroxy-2-oxopropyl) [(3E)-3-[[4-[(E)-(4-ethyl-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate.

Molecular Properties

Compound Name(3-hydroxy-2-oxopropyl) [(3E)-3-[[4-[(E)-(4-ethyl-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
PubChem CID58090122
Molecular FormulaC32H40O7S
Molecular Weight568.73 g/mol
Exact Mass568.25
IUPAC Name(3-hydroxy-2-oxopropyl) [(3E)-3-[[4-[(E)-(4-ethyl-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
SMILESCCC12CCC(/C(=C\c3ccc(/C=C4/C(=O)C5(CS(=O)(=O)OCC(=O)CO)CCC4C5(C)C)cc3)C1=O)C2(C)C
InChIInChI=1S/C32H40O7S/c1-6-31-13-11-25(29(31,2)3)23(27(31)35)15-20-7-9-21(10-8-20)16-24-26-12-14-32(28(24)36,30(26,4)5)19-40(37,38)39-18-22(34)17-33/h7-10,15-16,25-26,33H,6,11-14,17-19H2,1-5H3/b23-15+,24-16+
InChIKeyAIRMDAPJHVPBCN-DFEHQXHXSA-N
XLogP4.78
TPSA114.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.73
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (3-hydroxy-2-oxopropyl) [(3E)-3-[[4-[(E)-(4-ethyl-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2-oxopropyl) [(3E)-3-[[4-[(E)-(4-ethyl-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate?
The IUPAC name of (3-hydroxy-2-oxopropyl) [(3E)-3-[[4-[(E)-(4-ethyl-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate (CID 58090122) is (3-hydroxy-2-oxopropyl) [(3E)-3-[[4-[(E)-(4-ethyl-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate.
What is the SMILES notation for (3-hydroxy-2-oxopropyl) [(3E)-3-[[4-[(E)-(4-ethyl-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate?
The canonical SMILES for (3-hydroxy-2-oxopropyl) [(3E)-3-[[4-[(E)-(4-ethyl-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate is CCC12CCC(/C(=C\c3ccc(/C=C4/C(=O)C5(CS(=O)(=O)OCC(=O)CO)CCC4C5(C)C)cc3)C1=O)C2(C)C.
What is the InChIKey of (3-hydroxy-2-oxopropyl) [(3E)-3-[[4-[(E)-(4-ethyl-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate?
The InChIKey is AIRMDAPJHVPBCN-DFEHQXHXSA-N. The full InChI is InChI=1S/C32H40O7S/c1-6-31-13-11-25(29(31,2)3)23(27(31)35)15-20-7-9-21(10-8-20)16-24-26-12-14-32(28(24)36,30(26,4)5)19-40(37,38)39-18-22(34)17-33/h7-10,15-16,25-26,33H,6,11-14,17-19H2,1-5H3/b23-15+,24-16+.
What are the key properties of (3-hydroxy-2-oxopropyl) [(3E)-3-[[4-[(E)-(4-ethyl-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate?
(3-hydroxy-2-oxopropyl) [(3E)-3-[[4-[(E)-(4-ethyl-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate has a molecular weight of 568.73 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2-oxopropyl) [(3E)-3-[[4-[(E)-(4-ethyl-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate is sourced from PubChem (CID 58090122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).