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

C9H14O6 — CID 71437540

IUPAC(3,4,5,6-tetrahydroxycyclohexen-1-yl)methyl acetate
SMILESCC(=O)OCC1=CC(O)C(O)C(O)C1O
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
InChIKeyQBVXDOMUJIZMRX-UHFFFAOYSA-N
MW218.20 g/mol
LogP-2.07
Rot. Bonds2

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

(3,4,5,6-tetrahydroxycyclohexen-1-yl)methyl acetate (PubChem CID 71437540) has the molecular formula C9H14O6 and a molecular weight of 218.20 g/mol. Its IUPAC name is (3,4,5,6-tetrahydroxycyclohexen-1-yl)methyl acetate.

Molecular Properties

Compound Name(3,4,5,6-tetrahydroxycyclohexen-1-yl)methyl acetate
PubChem CID71437540
Molecular FormulaC9H14O6
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Name(3,4,5,6-tetrahydroxycyclohexen-1-yl)methyl acetate
SMILESCC(=O)OCC1=CC(O)C(O)C(O)C1O
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
InChIKeyQBVXDOMUJIZMRX-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (3,4,5,6-tetrahydroxycyclohexen-1-yl)methyl acetate?
The IUPAC name of (3,4,5,6-tetrahydroxycyclohexen-1-yl)methyl acetate (CID 71437540) is (3,4,5,6-tetrahydroxycyclohexen-1-yl)methyl acetate.
What is the SMILES notation for (3,4,5,6-tetrahydroxycyclohexen-1-yl)methyl acetate?
The canonical SMILES for (3,4,5,6-tetrahydroxycyclohexen-1-yl)methyl acetate is CC(=O)OCC1=CC(O)C(O)C(O)C1O.
What is the InChIKey of (3,4,5,6-tetrahydroxycyclohexen-1-yl)methyl acetate?
The InChIKey is QBVXDOMUJIZMRX-UHFFFAOYSA-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.
What are the key properties of (3,4,5,6-tetrahydroxycyclohexen-1-yl)methyl acetate?
(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 (3,4,5,6-tetrahydroxycyclohexen-1-yl)methyl acetate is sourced from PubChem (CID 71437540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).