[(5S)-4,5-diacetyloxycyclohex-2-en-1-yl]methyl acetate

C13H18O6 — CID 58388650

IUPAC[(5S)-4,5-diacetyloxycyclohex-2-en-1-yl]methyl acetate
SMILESCC(=O)OCC1C=CC(OC(C)=O)[C@@H](OC(C)=O)C1
InChIInChI=1S/C13H18O6/c1-8(14)17-7-11-4-5-12(18-9(2)15)13(6-11)19-10(3)16/h4-5,11-13H,6-7H2,1-3H3/t11?,12?,13-/m0/s1
InChIKeyPWPDMUMVQKUKOU-BPCQOVAHSA-N
MW270.28 g/mol
LogP0.99
Rot. Bonds4

About [(5S)-4,5-diacetyloxycyclohex-2-en-1-yl]methyl acetate

[(5S)-4,5-diacetyloxycyclohex-2-en-1-yl]methyl acetate (PubChem CID 58388650) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is [(5S)-4,5-diacetyloxycyclohex-2-en-1-yl]methyl acetate.

Molecular Properties

Compound Name[(5S)-4,5-diacetyloxycyclohex-2-en-1-yl]methyl acetate
PubChem CID58388650
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Name[(5S)-4,5-diacetyloxycyclohex-2-en-1-yl]methyl acetate
SMILESCC(=O)OCC1C=CC(OC(C)=O)[C@@H](OC(C)=O)C1
InChIInChI=1S/C13H18O6/c1-8(14)17-7-11-4-5-12(18-9(2)15)13(6-11)19-10(3)16/h4-5,11-13H,6-7H2,1-3H3/t11?,12?,13-/m0/s1
InChIKeyPWPDMUMVQKUKOU-BPCQOVAHSA-N
XLogP0.99
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [(5S)-4,5-diacetyloxycyclohex-2-en-1-yl]methyl acetate?
The IUPAC name of [(5S)-4,5-diacetyloxycyclohex-2-en-1-yl]methyl acetate (CID 58388650) is [(5S)-4,5-diacetyloxycyclohex-2-en-1-yl]methyl acetate.
What is the SMILES notation for [(5S)-4,5-diacetyloxycyclohex-2-en-1-yl]methyl acetate?
The canonical SMILES for [(5S)-4,5-diacetyloxycyclohex-2-en-1-yl]methyl acetate is CC(=O)OCC1C=CC(OC(C)=O)[C@@H](OC(C)=O)C1.
What is the InChIKey of [(5S)-4,5-diacetyloxycyclohex-2-en-1-yl]methyl acetate?
The InChIKey is PWPDMUMVQKUKOU-BPCQOVAHSA-N. The full InChI is InChI=1S/C13H18O6/c1-8(14)17-7-11-4-5-12(18-9(2)15)13(6-11)19-10(3)16/h4-5,11-13H,6-7H2,1-3H3/t11?,12?,13-/m0/s1.
What are the key properties of [(5S)-4,5-diacetyloxycyclohex-2-en-1-yl]methyl acetate?
[(5S)-4,5-diacetyloxycyclohex-2-en-1-yl]methyl acetate has a molecular weight of 270.28 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-4,5-diacetyloxycyclohex-2-en-1-yl]methyl acetate is sourced from PubChem (CID 58388650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).