[(1S,4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl] 2-methylpropanoate

C11H18O6 — CID 102366300

IUPAC[(1S,4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H18O6/c1-5(2)11(16)17-7-3-6(4-12)8(13)10(15)9(7)14/h3,5,7-10,12-15H,4H2,1-2H3/t7-,8+,9-,10-/m0/s1
InChIKeyPLONVEDAIPSMHF-JXUBOQSCSA-N
MW246.26 g/mol
LogP-1.43
Rot. Bonds3

About [(1S,4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl] 2-methylpropanoate

[(1S,4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl] 2-methylpropanoate (PubChem CID 102366300) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is [(1S,4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(1S,4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl] 2-methylpropanoate
PubChem CID102366300
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Name[(1S,4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H18O6/c1-5(2)11(16)17-7-3-6(4-12)8(13)10(15)9(7)14/h3,5,7-10,12-15H,4H2,1-2H3/t7-,8+,9-,10-/m0/s1
InChIKeyPLONVEDAIPSMHF-JXUBOQSCSA-N
XLogP-1.43
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 5-1.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl] 2-methylpropanoate with MolForge

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Related Compounds

[(1R,2S,5R,6R)-2,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-3-en-1-yl] 2-methylpropanoate
CID 102366303
6-(hydroxymethyl)-3-propan-2-ylcyclohex-5-ene-1,2,4-triol
CID 14589119
(1R,2R,3S,4R)-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol
CID 76900348
[(1S,3R,4R,6S)-2-hydroxy-3,4,5,6-tetrakis(2-methylpropanoyloxy)cyclohexyl] 2-methylpropanoate
CID 93045526
5-tert-butyl-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
CID 58051548
(1S,2S,3S,6R)-6-(ethylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
CID 154572784
[2,3,4,5,6-pentakis(2-methylpropanoyloxy)cyclohexyl] 2-methylpropanoate
CID 4178515
[(3R,4S)-4-hydroxyoxolan-3-yl] 2-methylpropanoate
CID 11137612
(1S,2S,3S,4S)-3-fluoro-6-(hydroxymethyl)cyclohex-5-ene-1,2,4-triol
CID 134812744
[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methylpropanoate
CID 58429895
1-[4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]triazole-4-carboxamide
CID 20846083
[(3R,4R,5S,6S)-5-benzoyloxy-4,6-dihydroxy-3-methoxycyclohexen-1-yl]methyl benzoate
CID 51693964

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl] 2-methylpropanoate?
The IUPAC name of [(1S,4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl] 2-methylpropanoate (CID 102366300) is [(1S,4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl] 2-methylpropanoate.
What is the SMILES notation for [(1S,4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl] 2-methylpropanoate?
The canonical SMILES for [(1S,4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl] 2-methylpropanoate is CC(C)C(=O)O[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(1S,4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl] 2-methylpropanoate?
The InChIKey is PLONVEDAIPSMHF-JXUBOQSCSA-N. The full InChI is InChI=1S/C11H18O6/c1-5(2)11(16)17-7-3-6(4-12)8(13)10(15)9(7)14/h3,5,7-10,12-15H,4H2,1-2H3/t7-,8+,9-,10-/m0/s1.
What are the key properties of [(1S,4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl] 2-methylpropanoate?
[(1S,4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl] 2-methylpropanoate has a molecular weight of 246.26 g/mol, XLogP of -1.43, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl] 2-methylpropanoate is sourced from PubChem (CID 102366300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).