[5-[(E)-1-hydroxy-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enyl]-3-methyl-1-oxo-2,5-dihydrothiophen-2-yl]methyl propanoate

C23H36O4S — CID 168897153

IUPAC[5-[(E)-1-hydroxy-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enyl]-3-methyl-1-oxo-2,5-dihydrothiophen-2-yl]methyl propanoate
SMILESCCC(=O)OCC1C(C)=CC(C(O)/C(C)=C/CC2=C(C)CCCC2(C)C)S1=O
InChIInChI=1S/C23H36O4S/c1-7-21(24)27-14-20-17(4)13-19(28(20)26)22(25)16(3)10-11-18-15(2)9-8-12-23(18,5)6/h10,13,19-20,22,25H,7-9,11-12,14H2,1-6H3/b16-10+
InChIKeyQPWGDAFFSPGKPX-MHWRWJLKSA-N
MW408.60 g/mol
LogP4.61
Rot. Bonds7

About [5-[(E)-1-hydroxy-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enyl]-3-methyl-1-oxo-2,5-dihydrothiophen-2-yl]methyl propanoate

[5-[(E)-1-hydroxy-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enyl]-3-methyl-1-oxo-2,5-dihydrothiophen-2-yl]methyl propanoate (PubChem CID 168897153) has the molecular formula C23H36O4S and a molecular weight of 408.60 g/mol. Its IUPAC name is [5-[(E)-1-hydroxy-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enyl]-3-methyl-1-oxo-2,5-dihydrothiophen-2-yl]methyl propanoate.

Molecular Properties

Compound Name[5-[(E)-1-hydroxy-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enyl]-3-methyl-1-oxo-2,5-dihydrothiophen-2-yl]methyl propanoate
PubChem CID168897153
Molecular FormulaC23H36O4S
Molecular Weight408.60 g/mol
Exact Mass408.23
IUPAC Name[5-[(E)-1-hydroxy-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enyl]-3-methyl-1-oxo-2,5-dihydrothiophen-2-yl]methyl propanoate
SMILESCCC(=O)OCC1C(C)=CC(C(O)/C(C)=C/CC2=C(C)CCCC2(C)C)S1=O
InChIInChI=1S/C23H36O4S/c1-7-21(24)27-14-20-17(4)13-19(28(20)26)22(25)16(3)10-11-18-15(2)9-8-12-23(18,5)6/h10,13,19-20,22,25H,7-9,11-12,14H2,1-6H3/b16-10+
InChIKeyQPWGDAFFSPGKPX-MHWRWJLKSA-N
XLogP4.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.60
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [5-[(E)-1-hydroxy-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enyl]-3-methyl-1-oxo-2,5-dihydrothiophen-2-yl]methyl propanoate?
The IUPAC name of [5-[(E)-1-hydroxy-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enyl]-3-methyl-1-oxo-2,5-dihydrothiophen-2-yl]methyl propanoate (CID 168897153) is [5-[(E)-1-hydroxy-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enyl]-3-methyl-1-oxo-2,5-dihydrothiophen-2-yl]methyl propanoate.
What is the SMILES notation for [5-[(E)-1-hydroxy-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enyl]-3-methyl-1-oxo-2,5-dihydrothiophen-2-yl]methyl propanoate?
The canonical SMILES for [5-[(E)-1-hydroxy-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enyl]-3-methyl-1-oxo-2,5-dihydrothiophen-2-yl]methyl propanoate is CCC(=O)OCC1C(C)=CC(C(O)/C(C)=C/CC2=C(C)CCCC2(C)C)S1=O.
What is the InChIKey of [5-[(E)-1-hydroxy-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enyl]-3-methyl-1-oxo-2,5-dihydrothiophen-2-yl]methyl propanoate?
The InChIKey is QPWGDAFFSPGKPX-MHWRWJLKSA-N. The full InChI is InChI=1S/C23H36O4S/c1-7-21(24)27-14-20-17(4)13-19(28(20)26)22(25)16(3)10-11-18-15(2)9-8-12-23(18,5)6/h10,13,19-20,22,25H,7-9,11-12,14H2,1-6H3/b16-10+.
What are the key properties of [5-[(E)-1-hydroxy-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enyl]-3-methyl-1-oxo-2,5-dihydrothiophen-2-yl]methyl propanoate?
[5-[(E)-1-hydroxy-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enyl]-3-methyl-1-oxo-2,5-dihydrothiophen-2-yl]methyl propanoate has a molecular weight of 408.60 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(E)-1-hydroxy-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enyl]-3-methyl-1-oxo-2,5-dihydrothiophen-2-yl]methyl propanoate is sourced from PubChem (CID 168897153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).