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

C11H18O6 — CID 102366303

IUPAC[(1R,2S,5R,6R)-2,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-3-en-1-yl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@H]1[C@H](O)[C@H](O)C=C(CO)[C@@H]1O
InChIInChI=1S/C11H18O6/c1-5(2)11(16)17-10-8(14)6(4-12)3-7(13)9(10)15/h3,5,7-10,12-15H,4H2,1-2H3/t7-,8+,9-,10-/m1/s1
InChIKeyUIDCYBLYOWCMBS-UTINFBMNSA-N
MW246.26 g/mol
LogP-1.43
Rot. Bonds3

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

[(1R,2S,5R,6R)-2,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-3-en-1-yl] 2-methylpropanoate (PubChem CID 102366303) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is [(1R,2S,5R,6R)-2,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-3-en-1-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(1R,2S,5R,6R)-2,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-3-en-1-yl] 2-methylpropanoate
PubChem CID102366303
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Name[(1R,2S,5R,6R)-2,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-3-en-1-yl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@H]1[C@H](O)[C@H](O)C=C(CO)[C@@H]1O
InChIInChI=1S/C11H18O6/c1-5(2)11(16)17-10-8(14)6(4-12)3-7(13)9(10)15/h3,5,7-10,12-15H,4H2,1-2H3/t7-,8+,9-,10-/m1/s1
InChIKeyUIDCYBLYOWCMBS-UTINFBMNSA-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'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R,6R)-2,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-3-en-1-yl] 2-methylpropanoate?
The IUPAC name of [(1R,2S,5R,6R)-2,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-3-en-1-yl] 2-methylpropanoate (CID 102366303) is [(1R,2S,5R,6R)-2,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-3-en-1-yl] 2-methylpropanoate.
What is the SMILES notation for [(1R,2S,5R,6R)-2,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-3-en-1-yl] 2-methylpropanoate?
The canonical SMILES for [(1R,2S,5R,6R)-2,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-3-en-1-yl] 2-methylpropanoate is CC(C)C(=O)O[C@H]1[C@H](O)[C@H](O)C=C(CO)[C@@H]1O.
What is the InChIKey of [(1R,2S,5R,6R)-2,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-3-en-1-yl] 2-methylpropanoate?
The InChIKey is UIDCYBLYOWCMBS-UTINFBMNSA-N. The full InChI is InChI=1S/C11H18O6/c1-5(2)11(16)17-10-8(14)6(4-12)3-7(13)9(10)15/h3,5,7-10,12-15H,4H2,1-2H3/t7-,8+,9-,10-/m1/s1.
What are the key properties of [(1R,2S,5R,6R)-2,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-3-en-1-yl] 2-methylpropanoate?
[(1R,2S,5R,6R)-2,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-3-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 [(1R,2S,5R,6R)-2,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-3-en-1-yl] 2-methylpropanoate is sourced from PubChem (CID 102366303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).