[(3S,4S,5S,6S)-3,4,5,6-tetrahydroxycyclohexen-1-yl]methyl acetate

C9H14O6 — CID 10443358

IUPAC[(3S,4S,5S,6S)-3,4,5,6-tetrahydroxycyclohexen-1-yl]methyl acetate
SMILESCC(=O)OCC1=C[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H14O6/c1-4(10)15-3-5-2-6(11)8(13)9(14)7(5)12/h2,6-9,11-14H,3H2,1H3/t6-,7-,8-,9-/m0/s1
InChIKeyQBVXDOMUJIZMRX-JBDRJPRFSA-N
MW218.20 g/mol
LogP-2.07
Rot. Bonds2

About [(3S,4S,5S,6S)-3,4,5,6-tetrahydroxycyclohexen-1-yl]methyl acetate

[(3S,4S,5S,6S)-3,4,5,6-tetrahydroxycyclohexen-1-yl]methyl acetate (PubChem CID 10443358) has the molecular formula C9H14O6 and a molecular weight of 218.20 g/mol. Its IUPAC name is [(3S,4S,5S,6S)-3,4,5,6-tetrahydroxycyclohexen-1-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4S,5S,6S)-3,4,5,6-tetrahydroxycyclohexen-1-yl]methyl acetate
PubChem CID10443358
Molecular FormulaC9H14O6
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Name[(3S,4S,5S,6S)-3,4,5,6-tetrahydroxycyclohexen-1-yl]methyl acetate
SMILESCC(=O)OCC1=C[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H14O6/c1-4(10)15-3-5-2-6(11)8(13)9(14)7(5)12/h2,6-9,11-14H,3H2,1H3/t6-,7-,8-,9-/m0/s1
InChIKeyQBVXDOMUJIZMRX-JBDRJPRFSA-N
XLogP-2.07
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 5-2.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3S,4S,5S,6S)-3,4,5,6-tetrahydroxycyclohexen-1-yl]methyl acetate 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 [(3S,4S,5S,6S)-3,4,5,6-tetrahydroxycyclohexen-1-yl]methyl acetate?
The IUPAC name of [(3S,4S,5S,6S)-3,4,5,6-tetrahydroxycyclohexen-1-yl]methyl acetate (CID 10443358) is [(3S,4S,5S,6S)-3,4,5,6-tetrahydroxycyclohexen-1-yl]methyl acetate.
What is the SMILES notation for [(3S,4S,5S,6S)-3,4,5,6-tetrahydroxycyclohexen-1-yl]methyl acetate?
The canonical SMILES for [(3S,4S,5S,6S)-3,4,5,6-tetrahydroxycyclohexen-1-yl]methyl acetate is CC(=O)OCC1=C[C@H](O)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(3S,4S,5S,6S)-3,4,5,6-tetrahydroxycyclohexen-1-yl]methyl acetate?
The InChIKey is QBVXDOMUJIZMRX-JBDRJPRFSA-N. The full InChI is InChI=1S/C9H14O6/c1-4(10)15-3-5-2-6(11)8(13)9(14)7(5)12/h2,6-9,11-14H,3H2,1H3/t6-,7-,8-,9-/m0/s1.
What are the key properties of [(3S,4S,5S,6S)-3,4,5,6-tetrahydroxycyclohexen-1-yl]methyl acetate?
[(3S,4S,5S,6S)-3,4,5,6-tetrahydroxycyclohexen-1-yl]methyl acetate has a molecular weight of 218.20 g/mol, XLogP of -2.07, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5S,6S)-3,4,5,6-tetrahydroxycyclohexen-1-yl]methyl acetate is sourced from PubChem (CID 10443358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).