[(3E)-3-[2-(benzenesulfonyl)ethylidene]-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl acetate

C20H28O5S — CID 11003407

IUPAC[(3E)-3-[2-(benzenesulfonyl)ethylidene]-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl acetate
SMILESCC(=O)OCC1C(C)(O)CC/C(=C\CS(=O)(=O)c2ccccc2)C1(C)C
InChIInChI=1S/C20H28O5S/c1-15(21)25-14-18-19(2,3)16(10-12-20(18,4)22)11-13-26(23,24)17-8-6-5-7-9-17/h5-9,11,18,22H,10,12-14H2,1-4H3/b16-11+
InChIKeyOTTRSSHIPMHJJU-LFIBNONCSA-N
MW380.51 g/mol
LogP3.14
Rot. Bonds5

About [(3E)-3-[2-(benzenesulfonyl)ethylidene]-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl acetate

[(3E)-3-[2-(benzenesulfonyl)ethylidene]-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl acetate (PubChem CID 11003407) has the molecular formula C20H28O5S and a molecular weight of 380.51 g/mol. Its IUPAC name is [(3E)-3-[2-(benzenesulfonyl)ethylidene]-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl acetate.

Molecular Properties

Compound Name[(3E)-3-[2-(benzenesulfonyl)ethylidene]-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl acetate
PubChem CID11003407
Molecular FormulaC20H28O5S
Molecular Weight380.51 g/mol
Exact Mass380.17
IUPAC Name[(3E)-3-[2-(benzenesulfonyl)ethylidene]-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl acetate
SMILESCC(=O)OCC1C(C)(O)CC/C(=C\CS(=O)(=O)c2ccccc2)C1(C)C
InChIInChI=1S/C20H28O5S/c1-15(21)25-14-18-19(2,3)16(10-12-20(18,4)22)11-13-26(23,24)17-8-6-5-7-9-17/h5-9,11,18,22H,10,12-14H2,1-4H3/b16-11+
InChIKeyOTTRSSHIPMHJJU-LFIBNONCSA-N
XLogP3.14
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3E)-3-[2-(benzenesulfonyl)ethylidene]-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl acetate?
The IUPAC name of [(3E)-3-[2-(benzenesulfonyl)ethylidene]-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl acetate (CID 11003407) is [(3E)-3-[2-(benzenesulfonyl)ethylidene]-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl acetate.
What is the SMILES notation for [(3E)-3-[2-(benzenesulfonyl)ethylidene]-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl acetate?
The canonical SMILES for [(3E)-3-[2-(benzenesulfonyl)ethylidene]-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl acetate is CC(=O)OCC1C(C)(O)CC/C(=C\CS(=O)(=O)c2ccccc2)C1(C)C.
What is the InChIKey of [(3E)-3-[2-(benzenesulfonyl)ethylidene]-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl acetate?
The InChIKey is OTTRSSHIPMHJJU-LFIBNONCSA-N. The full InChI is InChI=1S/C20H28O5S/c1-15(21)25-14-18-19(2,3)16(10-12-20(18,4)22)11-13-26(23,24)17-8-6-5-7-9-17/h5-9,11,18,22H,10,12-14H2,1-4H3/b16-11+.
What are the key properties of [(3E)-3-[2-(benzenesulfonyl)ethylidene]-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl acetate?
[(3E)-3-[2-(benzenesulfonyl)ethylidene]-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl acetate has a molecular weight of 380.51 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-3-[2-(benzenesulfonyl)ethylidene]-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl acetate is sourced from PubChem (CID 11003407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).