(2,3-diacetyloxy-5-formylcyclohexyl) acetate

C13H18O7 — CID 54457481

IUPAC(2,3-diacetyloxy-5-formylcyclohexyl) acetate
SMILESCC(=O)OC1CC(C=O)CC(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C13H18O7/c1-7(15)18-11-4-10(6-14)5-12(19-8(2)16)13(11)20-9(3)17/h6,10-13H,4-5H2,1-3H3
InChIKeyLEEHHAYVJABQGQ-UHFFFAOYSA-N
MW286.28 g/mol
LogP0.39
Rot. Bonds4

About (2,3-diacetyloxy-5-formylcyclohexyl) acetate

(2,3-diacetyloxy-5-formylcyclohexyl) acetate (PubChem CID 54457481) has the molecular formula C13H18O7 and a molecular weight of 286.28 g/mol. Its IUPAC name is (2,3-diacetyloxy-5-formylcyclohexyl) acetate.

Molecular Properties

Compound Name(2,3-diacetyloxy-5-formylcyclohexyl) acetate
PubChem CID54457481
Molecular FormulaC13H18O7
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Name(2,3-diacetyloxy-5-formylcyclohexyl) acetate
SMILESCC(=O)OC1CC(C=O)CC(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C13H18O7/c1-7(15)18-11-4-10(6-14)5-12(19-8(2)16)13(11)20-9(3)17/h6,10-13H,4-5H2,1-3H3
InChIKeyLEEHHAYVJABQGQ-UHFFFAOYSA-N
XLogP0.39
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,3-diacetyloxy-5-formylcyclohexyl) acetate?
The IUPAC name of (2,3-diacetyloxy-5-formylcyclohexyl) acetate (CID 54457481) is (2,3-diacetyloxy-5-formylcyclohexyl) acetate.
What is the SMILES notation for (2,3-diacetyloxy-5-formylcyclohexyl) acetate?
The canonical SMILES for (2,3-diacetyloxy-5-formylcyclohexyl) acetate is CC(=O)OC1CC(C=O)CC(OC(C)=O)C1OC(C)=O.
What is the InChIKey of (2,3-diacetyloxy-5-formylcyclohexyl) acetate?
The InChIKey is LEEHHAYVJABQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O7/c1-7(15)18-11-4-10(6-14)5-12(19-8(2)16)13(11)20-9(3)17/h6,10-13H,4-5H2,1-3H3.
What are the key properties of (2,3-diacetyloxy-5-formylcyclohexyl) acetate?
(2,3-diacetyloxy-5-formylcyclohexyl) acetate has a molecular weight of 286.28 g/mol, XLogP of 0.39, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-diacetyloxy-5-formylcyclohexyl) acetate is sourced from PubChem (CID 54457481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).