methyl (3S,4S,5S,6S)-6-acetyloxy-3,4,5-trihydroxycyclohexene-1-carboxylate

C10H14O7 — CID 11288058

IUPACmethyl (3S,4S,5S,6S)-6-acetyloxy-3,4,5-trihydroxycyclohexene-1-carboxylate
SMILESCOC(=O)C1=C[C@H](O)[C@H](O)[C@H](O)[C@H]1OC(C)=O
InChIInChI=1S/C10H14O7/c1-4(11)17-9-5(10(15)16-2)3-6(12)7(13)8(9)14/h3,6-9,12-14H,1-2H3/t6-,7-,8-,9-/m0/s1
InChIKeyQNQJIGZJOYCAGD-JBDRJPRFSA-N
MW246.21 g/mol
LogP-1.89
Rot. Bonds2

About methyl (3S,4S,5S,6S)-6-acetyloxy-3,4,5-trihydroxycyclohexene-1-carboxylate

methyl (3S,4S,5S,6S)-6-acetyloxy-3,4,5-trihydroxycyclohexene-1-carboxylate (PubChem CID 11288058) has the molecular formula C10H14O7 and a molecular weight of 246.21 g/mol. Its IUPAC name is methyl (3S,4S,5S,6S)-6-acetyloxy-3,4,5-trihydroxycyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S,5S,6S)-6-acetyloxy-3,4,5-trihydroxycyclohexene-1-carboxylate
PubChem CID11288058
Molecular FormulaC10H14O7
Molecular Weight246.21 g/mol
Exact Mass246.07
IUPAC Namemethyl (3S,4S,5S,6S)-6-acetyloxy-3,4,5-trihydroxycyclohexene-1-carboxylate
SMILESCOC(=O)C1=C[C@H](O)[C@H](O)[C@H](O)[C@H]1OC(C)=O
InChIInChI=1S/C10H14O7/c1-4(11)17-9-5(10(15)16-2)3-6(12)7(13)8(9)14/h3,6-9,12-14H,1-2H3/t6-,7-,8-,9-/m0/s1
InChIKeyQNQJIGZJOYCAGD-JBDRJPRFSA-N
XLogP-1.89
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 5-1.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl (3S,4S,5S,6S)-6-acetyloxy-3,4,5-trihydroxycyclohexene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S,5S,6S)-6-acetyloxy-3,4,5-trihydroxycyclohexene-1-carboxylate?
The IUPAC name of methyl (3S,4S,5S,6S)-6-acetyloxy-3,4,5-trihydroxycyclohexene-1-carboxylate (CID 11288058) is methyl (3S,4S,5S,6S)-6-acetyloxy-3,4,5-trihydroxycyclohexene-1-carboxylate.
What is the SMILES notation for methyl (3S,4S,5S,6S)-6-acetyloxy-3,4,5-trihydroxycyclohexene-1-carboxylate?
The canonical SMILES for methyl (3S,4S,5S,6S)-6-acetyloxy-3,4,5-trihydroxycyclohexene-1-carboxylate is COC(=O)C1=C[C@H](O)[C@H](O)[C@H](O)[C@H]1OC(C)=O.
What is the InChIKey of methyl (3S,4S,5S,6S)-6-acetyloxy-3,4,5-trihydroxycyclohexene-1-carboxylate?
The InChIKey is QNQJIGZJOYCAGD-JBDRJPRFSA-N. The full InChI is InChI=1S/C10H14O7/c1-4(11)17-9-5(10(15)16-2)3-6(12)7(13)8(9)14/h3,6-9,12-14H,1-2H3/t6-,7-,8-,9-/m0/s1.
What are the key properties of methyl (3S,4S,5S,6S)-6-acetyloxy-3,4,5-trihydroxycyclohexene-1-carboxylate?
methyl (3S,4S,5S,6S)-6-acetyloxy-3,4,5-trihydroxycyclohexene-1-carboxylate has a molecular weight of 246.21 g/mol, XLogP of -1.89, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S,5S,6S)-6-acetyloxy-3,4,5-trihydroxycyclohexene-1-carboxylate is sourced from PubChem (CID 11288058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).