(1R,5R)-5-acetyloxy-1-hydroxy-4-methylcyclohex-3-ene-1-carboxylic acid

C10H14O5 — CID 102350592

IUPAC(1R,5R)-5-acetyloxy-1-hydroxy-4-methylcyclohex-3-ene-1-carboxylic acid
SMILESCC(=O)O[C@@H]1C[C@@](O)(C(=O)O)CC=C1C
InChIInChI=1S/C10H14O5/c1-6-3-4-10(14,9(12)13)5-8(6)15-7(2)11/h3,8,14H,4-5H2,1-2H3,(H,12,13)/t8-,10-/m1/s1
InChIKeyMDSQCZKLZODNEI-PSASIEDQSA-N
MW214.22 g/mol
LogP0.47
Rot. Bonds2

About (1R,5R)-5-acetyloxy-1-hydroxy-4-methylcyclohex-3-ene-1-carboxylic acid

(1R,5R)-5-acetyloxy-1-hydroxy-4-methylcyclohex-3-ene-1-carboxylic acid (PubChem CID 102350592) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is (1R,5R)-5-acetyloxy-1-hydroxy-4-methylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,5R)-5-acetyloxy-1-hydroxy-4-methylcyclohex-3-ene-1-carboxylic acid
PubChem CID102350592
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name(1R,5R)-5-acetyloxy-1-hydroxy-4-methylcyclohex-3-ene-1-carboxylic acid
SMILESCC(=O)O[C@@H]1C[C@@](O)(C(=O)O)CC=C1C
InChIInChI=1S/C10H14O5/c1-6-3-4-10(14,9(12)13)5-8(6)15-7(2)11/h3,8,14H,4-5H2,1-2H3,(H,12,13)/t8-,10-/m1/s1
InChIKeyMDSQCZKLZODNEI-PSASIEDQSA-N
XLogP0.47
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dimethyl-6-oxo-3H-pyran-2-yl)-2-hydroxy-2-methylpropanoic acid
CID 102571595
(3R,3aS,4S,11aR)-3,4-dihydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 162946066
1,2-Diacetyloxycyclohex-3-ene-1-carboxylic acid
CID 85989660
1,5,6-Trihydroxy-3-methylcyclohex-3-ene-1-carboxylic acid
CID 21972310
(Z,2R,3R)-2-hydroxy-4-methyl-6-[(2-methylpropan-2-yl)oxy]-3-(2-methylpropyl)-6-oxohex-4-enoic acid
CID 89171934
5-(4-hydroxy-4-methylpentyl)-3,6-dihydro-2H-pyran-2-carboxylic acid
CID 90344491
Methyl 1,5-dihydroxy-2,5-dimethylcyclohex-2-ene-1-carboxylate
CID 141081154
Methyl 1,5-dihydroxy-5-methylcyclohex-2-ene-1-carboxylate
CID 141188794
3-Ethoxy-1-methyl-2-(oxomethylidene)cyclohex-4-ene-1,3-dicarboxylic acid
CID 174495834
(1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methylcyclohex-3-ene-1-carboxylic acid
CID 11358143
(2S)-3-[(2R)-2,4-dimethyl-6-oxo-3H-pyran-2-yl]-2-hydroxy-2-methylpropanoic acid
CID 100641464
(2S)-3-[(2S)-2,4-dimethyl-6-oxo-3H-pyran-2-yl]-2-hydroxy-2-methylpropanoic acid
CID 100641479

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-5-acetyloxy-1-hydroxy-4-methylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,5R)-5-acetyloxy-1-hydroxy-4-methylcyclohex-3-ene-1-carboxylic acid (CID 102350592) is (1R,5R)-5-acetyloxy-1-hydroxy-4-methylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,5R)-5-acetyloxy-1-hydroxy-4-methylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,5R)-5-acetyloxy-1-hydroxy-4-methylcyclohex-3-ene-1-carboxylic acid is CC(=O)O[C@@H]1C[C@@](O)(C(=O)O)CC=C1C.
What is the InChIKey of (1R,5R)-5-acetyloxy-1-hydroxy-4-methylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is MDSQCZKLZODNEI-PSASIEDQSA-N. The full InChI is InChI=1S/C10H14O5/c1-6-3-4-10(14,9(12)13)5-8(6)15-7(2)11/h3,8,14H,4-5H2,1-2H3,(H,12,13)/t8-,10-/m1/s1.
What are the key properties of (1R,5R)-5-acetyloxy-1-hydroxy-4-methylcyclohex-3-ene-1-carboxylic acid?
(1R,5R)-5-acetyloxy-1-hydroxy-4-methylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 214.22 g/mol, XLogP of 0.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-5-acetyloxy-1-hydroxy-4-methylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 102350592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).