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

C11H18O6 — CID 102366302

IUPAC[(1S,2R,5S,6S)-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-/m0/s1
InChIKeyUIDCYBLYOWCMBS-JXUBOQSCSA-N
MW246.26 g/mol
LogP-1.43
Rot. Bonds3

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

[(1S,2R,5S,6S)-2,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-3-en-1-yl] 2-methylpropanoate (PubChem CID 102366302) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is [(1S,2R,5S,6S)-2,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-3-en-1-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(1S,2R,5S,6S)-2,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-3-en-1-yl] 2-methylpropanoate
PubChem CID102366302
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Name[(1S,2R,5S,6S)-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-/m0/s1
InChIKeyUIDCYBLYOWCMBS-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'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S,6S)-2,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-3-en-1-yl] 2-methylpropanoate?
The IUPAC name of [(1S,2R,5S,6S)-2,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-3-en-1-yl] 2-methylpropanoate (CID 102366302) is [(1S,2R,5S,6S)-2,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-3-en-1-yl] 2-methylpropanoate.
What is the SMILES notation for [(1S,2R,5S,6S)-2,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-3-en-1-yl] 2-methylpropanoate?
The canonical SMILES for [(1S,2R,5S,6S)-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 [(1S,2R,5S,6S)-2,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-3-en-1-yl] 2-methylpropanoate?
The InChIKey is UIDCYBLYOWCMBS-JXUBOQSCSA-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-/m0/s1.
What are the key properties of [(1S,2R,5S,6S)-2,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-3-en-1-yl] 2-methylpropanoate?
[(1S,2R,5S,6S)-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 [(1S,2R,5S,6S)-2,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-3-en-1-yl] 2-methylpropanoate is sourced from PubChem (CID 102366302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).