[(1S,4S,5S,6S)-4,5,6-triacetyloxycyclohex-2-en-1-yl] acetate

C14H18O8 — CID 10957980

IUPAC[(1S,4S,5S,6S)-4,5,6-triacetyloxycyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C14H18O8/c1-7(15)19-11-5-6-12(20-8(2)16)14(22-10(4)18)13(11)21-9(3)17/h5-6,11-14H,1-4H3/t11-,12-,13-,14-/m0/s1
InChIKeyREXNPDYWUANMIX-XUXIUFHCSA-N
MW314.29 g/mol
LogP0.28
Rot. Bonds4

About [(1S,4S,5S,6S)-4,5,6-triacetyloxycyclohex-2-en-1-yl] acetate

[(1S,4S,5S,6S)-4,5,6-triacetyloxycyclohex-2-en-1-yl] acetate (PubChem CID 10957980) has the molecular formula C14H18O8 and a molecular weight of 314.29 g/mol. Its IUPAC name is [(1S,4S,5S,6S)-4,5,6-triacetyloxycyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,4S,5S,6S)-4,5,6-triacetyloxycyclohex-2-en-1-yl] acetate
PubChem CID10957980
Molecular FormulaC14H18O8
Molecular Weight314.29 g/mol
Exact Mass314.10
IUPAC Name[(1S,4S,5S,6S)-4,5,6-triacetyloxycyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C14H18O8/c1-7(15)19-11-5-6-12(20-8(2)16)14(22-10(4)18)13(11)21-9(3)17/h5-6,11-14H,1-4H3/t11-,12-,13-,14-/m0/s1
InChIKeyREXNPDYWUANMIX-XUXIUFHCSA-N
XLogP0.28
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [(1S,4S,5S,6S)-4,5,6-triacetyloxycyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1S,4S,5S,6S)-4,5,6-triacetyloxycyclohex-2-en-1-yl] acetate (CID 10957980) is [(1S,4S,5S,6S)-4,5,6-triacetyloxycyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1S,4S,5S,6S)-4,5,6-triacetyloxycyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1S,4S,5S,6S)-4,5,6-triacetyloxycyclohex-2-en-1-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)C=C[C@@H]1OC(C)=O.
What is the InChIKey of [(1S,4S,5S,6S)-4,5,6-triacetyloxycyclohex-2-en-1-yl] acetate?
The InChIKey is REXNPDYWUANMIX-XUXIUFHCSA-N. The full InChI is InChI=1S/C14H18O8/c1-7(15)19-11-5-6-12(20-8(2)16)14(22-10(4)18)13(11)21-9(3)17/h5-6,11-14H,1-4H3/t11-,12-,13-,14-/m0/s1.
What are the key properties of [(1S,4S,5S,6S)-4,5,6-triacetyloxycyclohex-2-en-1-yl] acetate?
[(1S,4S,5S,6S)-4,5,6-triacetyloxycyclohex-2-en-1-yl] acetate has a molecular weight of 314.29 g/mol, XLogP of 0.28, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5S,6S)-4,5,6-triacetyloxycyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 10957980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).