(1,5,6-triacetyloxy-4-hydroxycyclohex-2-en-1-yl)methyl acetate

C15H20O9 — CID 163027144

IUPAC(1,5,6-triacetyloxy-4-hydroxycyclohex-2-en-1-yl)methyl acetate
SMILESCC(=O)OCC1(OC(C)=O)C=CC(O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C15H20O9/c1-8(16)21-7-15(24-11(4)19)6-5-12(20)13(22-9(2)17)14(15)23-10(3)18/h5-6,12-14,20H,7H2,1-4H3
InChIKeyLRLSUOQJGUVLHS-UHFFFAOYSA-N
MW344.32 g/mol
LogP-0.35
Rot. Bonds5

About (1,5,6-triacetyloxy-4-hydroxycyclohex-2-en-1-yl)methyl acetate

(1,5,6-triacetyloxy-4-hydroxycyclohex-2-en-1-yl)methyl acetate (PubChem CID 163027144) has the molecular formula C15H20O9 and a molecular weight of 344.32 g/mol. Its IUPAC name is (1,5,6-triacetyloxy-4-hydroxycyclohex-2-en-1-yl)methyl acetate.

Molecular Properties

Compound Name(1,5,6-triacetyloxy-4-hydroxycyclohex-2-en-1-yl)methyl acetate
PubChem CID163027144
Molecular FormulaC15H20O9
Molecular Weight344.32 g/mol
Exact Mass344.11
IUPAC Name(1,5,6-triacetyloxy-4-hydroxycyclohex-2-en-1-yl)methyl acetate
SMILESCC(=O)OCC1(OC(C)=O)C=CC(O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C15H20O9/c1-8(16)21-7-15(24-11(4)19)6-5-12(20)13(22-9(2)17)14(15)23-10(3)18/h5-6,12-14,20H,7H2,1-4H3
InChIKeyLRLSUOQJGUVLHS-UHFFFAOYSA-N
XLogP-0.35
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,5,6-triacetyloxy-4-hydroxycyclohex-2-en-1-yl)methyl acetate?
The IUPAC name of (1,5,6-triacetyloxy-4-hydroxycyclohex-2-en-1-yl)methyl acetate (CID 163027144) is (1,5,6-triacetyloxy-4-hydroxycyclohex-2-en-1-yl)methyl acetate.
What is the SMILES notation for (1,5,6-triacetyloxy-4-hydroxycyclohex-2-en-1-yl)methyl acetate?
The canonical SMILES for (1,5,6-triacetyloxy-4-hydroxycyclohex-2-en-1-yl)methyl acetate is CC(=O)OCC1(OC(C)=O)C=CC(O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of (1,5,6-triacetyloxy-4-hydroxycyclohex-2-en-1-yl)methyl acetate?
The InChIKey is LRLSUOQJGUVLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O9/c1-8(16)21-7-15(24-11(4)19)6-5-12(20)13(22-9(2)17)14(15)23-10(3)18/h5-6,12-14,20H,7H2,1-4H3.
What are the key properties of (1,5,6-triacetyloxy-4-hydroxycyclohex-2-en-1-yl)methyl acetate?
(1,5,6-triacetyloxy-4-hydroxycyclohex-2-en-1-yl)methyl acetate has a molecular weight of 344.32 g/mol, XLogP of -0.35, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1,5,6-triacetyloxy-4-hydroxycyclohex-2-en-1-yl)methyl acetate is sourced from PubChem (CID 163027144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).