[(Z)-3-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)but-2-enyl] 2,3-dihydrothiophene-2-carboxylate

C18H26O4S — CID 70836100

IUPAC[(Z)-3-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)but-2-enyl] 2,3-dihydrothiophene-2-carboxylate
SMILESC/C(=C/COC(=O)C1CC=CS1)C1(O)C(C)CC(=O)CC1(C)C
InChIInChI=1S/C18H26O4S/c1-12(7-8-22-16(20)15-6-5-9-23-15)18(21)13(2)10-14(19)11-17(18,3)4/h5,7,9,13,15,21H,6,8,10-11H2,1-4H3/b12-7-
InChIKeyYPJYQHBZGIJJJB-GHXNOFRVSA-N
MW338.47 g/mol
LogP3.25
Rot. Bonds4

About [(Z)-3-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)but-2-enyl] 2,3-dihydrothiophene-2-carboxylate

[(Z)-3-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)but-2-enyl] 2,3-dihydrothiophene-2-carboxylate (PubChem CID 70836100) has the molecular formula C18H26O4S and a molecular weight of 338.47 g/mol. Its IUPAC name is [(Z)-3-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)but-2-enyl] 2,3-dihydrothiophene-2-carboxylate.

Molecular Properties

Compound Name[(Z)-3-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)but-2-enyl] 2,3-dihydrothiophene-2-carboxylate
PubChem CID70836100
Molecular FormulaC18H26O4S
Molecular Weight338.47 g/mol
Exact Mass338.16
IUPAC Name[(Z)-3-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)but-2-enyl] 2,3-dihydrothiophene-2-carboxylate
SMILESC/C(=C/COC(=O)C1CC=CS1)C1(O)C(C)CC(=O)CC1(C)C
InChIInChI=1S/C18H26O4S/c1-12(7-8-22-16(20)15-6-5-9-23-15)18(21)13(2)10-14(19)11-17(18,3)4/h5,7,9,13,15,21H,6,8,10-11H2,1-4H3/b12-7-
InChIKeyYPJYQHBZGIJJJB-GHXNOFRVSA-N
XLogP3.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(Z)-3-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)but-2-enyl] 2,3-dihydrothiophene-2-carboxylate with MolForge

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Related Compounds

prop-2-enyl 2,3-dihydrothiophene-2-carboxylate
CID 67174971
cis-(4S,5R)-4-hydroxy-4-(3-hydroxybut-1-enyl)-3,3,5-trimethylcyclohexan-1-one
CID 91486610
trans-(4S,5R)-4-hydroxy-4-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,3,5-trimethylcyclohexan-1-one
CID 6442073
17-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenoic acid
CID 162874704
prop-2-enyl (3aR,6aS)-2-oxo-3,3a,4,6a-tetrahydro-1H-pentalene-1-carboxylate
CID 24767237
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,2R)-4-[(1S)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]but-3-en-2-yl]oxyoxan-2-yl]methyl acetate
CID 101140431
5-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)-3-methylpent-2-en-4-ynal
CID 54564617
trans-(4S,5S)-4-hydroxy-3,3,5-trimethyl-4-[(E)-3-oxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohexan-1-one
CID 162896376
3-methylbut-2-enyl (1R,5S,6R)-bicyclo[3.1.0]hex-2-ene-6-carboxylate
CID 101030907
cis-(1S,2R)-1-ethyl-2-methyl-4-oxocyclopentane-1-carboxylic acid
CID 141383263
prop-2-enyl 2-methyl-4-oxothiane-3-carboxylate
CID 131850473
(8R,9R,10S,13S,14S)-17-hydroxy-1,10,13-trimethyl-17-prop-2-enyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70360273

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)but-2-enyl] 2,3-dihydrothiophene-2-carboxylate?
The IUPAC name of [(Z)-3-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)but-2-enyl] 2,3-dihydrothiophene-2-carboxylate (CID 70836100) is [(Z)-3-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)but-2-enyl] 2,3-dihydrothiophene-2-carboxylate.
What is the SMILES notation for [(Z)-3-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)but-2-enyl] 2,3-dihydrothiophene-2-carboxylate?
The canonical SMILES for [(Z)-3-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)but-2-enyl] 2,3-dihydrothiophene-2-carboxylate is C/C(=C/COC(=O)C1CC=CS1)C1(O)C(C)CC(=O)CC1(C)C.
What is the InChIKey of [(Z)-3-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)but-2-enyl] 2,3-dihydrothiophene-2-carboxylate?
The InChIKey is YPJYQHBZGIJJJB-GHXNOFRVSA-N. The full InChI is InChI=1S/C18H26O4S/c1-12(7-8-22-16(20)15-6-5-9-23-15)18(21)13(2)10-14(19)11-17(18,3)4/h5,7,9,13,15,21H,6,8,10-11H2,1-4H3/b12-7-.
What are the key properties of [(Z)-3-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)but-2-enyl] 2,3-dihydrothiophene-2-carboxylate?
[(Z)-3-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)but-2-enyl] 2,3-dihydrothiophene-2-carboxylate has a molecular weight of 338.47 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)but-2-enyl] 2,3-dihydrothiophene-2-carboxylate is sourced from PubChem (CID 70836100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).