[(1S,4R,5R,6S)-5,6-diacetyloxy-4-hydroxycyclohex-2-en-1-yl] acetate

C12H16O7 — CID 14803164

IUPAC[(1S,4R,5R,6S)-5,6-diacetyloxy-4-hydroxycyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](O)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C12H16O7/c1-6(13)17-10-5-4-9(16)11(18-7(2)14)12(10)19-8(3)15/h4-5,9-12,16H,1-3H3/t9-,10+,11-,12+/m1/s1
InChIKeyCUOUFPIIDGEYPC-KXNHARMFSA-N
MW272.25 g/mol
LogP-0.29
Rot. Bonds3

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

[(1S,4R,5R,6S)-5,6-diacetyloxy-4-hydroxycyclohex-2-en-1-yl] acetate (PubChem CID 14803164) has the molecular formula C12H16O7 and a molecular weight of 272.25 g/mol. Its IUPAC name is [(1S,4R,5R,6S)-5,6-diacetyloxy-4-hydroxycyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,4R,5R,6S)-5,6-diacetyloxy-4-hydroxycyclohex-2-en-1-yl] acetate
PubChem CID14803164
Molecular FormulaC12H16O7
Molecular Weight272.25 g/mol
Exact Mass272.09
IUPAC Name[(1S,4R,5R,6S)-5,6-diacetyloxy-4-hydroxycyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](O)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C12H16O7/c1-6(13)17-10-5-4-9(16)11(18-7(2)14)12(10)19-8(3)15/h4-5,9-12,16H,1-3H3/t9-,10+,11-,12+/m1/s1
InChIKeyCUOUFPIIDGEYPC-KXNHARMFSA-N
XLogP-0.29
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(1R,4S,5R,6S)-6-acetyloxy-4,5-dihydroxycyclohex-2-en-1-yl] acetate
CID 101203630
[(1S,4S,5S,6S)-6-acetyloxy-4,5-dihydroxycyclohex-2-en-1-yl] acetate
CID 102518583
[(1S,4S,5S,6R)-6-acetyloxy-4,5-dihydroxycyclohex-2-en-1-yl] acetate
CID 11128106
[(1R,2R,3R,6R)-2-acetyloxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl] acetate
CID 101203626
[(1S,4R,5S)-5-acetamido-4-hydroxycyclopent-2-en-1-yl] acetate
CID 10726662
[(1R,4R,5S,6S)-5,6-diacetyloxy-4-azidocyclohex-2-en-1-yl] acetate
CID 10924461
[(1S,5R,6R)-6-acetyloxy-5-hydroxy-4-oxocyclohex-2-en-1-yl] acetate
CID 10680831
[(3aS,4S,5R,7aR)-4-acetyloxy-1,3,3a,4,5,7a-hexahydro-2-benzofuran-5-yl] acetate
CID 25187131
[(3aS,4R,7S,7aR)-7-acetyloxy-1,3,3a,4,7,7a-hexahydro-2-benzofuran-4-yl] acetate
CID 25186038
[(1R,6R)-6-acetyloxycyclohexa-2,4-dien-1-yl] acetate
CID 12651509
[(1R,4R,5S,6R)-4,5-dihydroxy-6-phenylmethoxycyclohex-2-en-1-yl] acetate
CID 10945763
[(1R,2R,3S,6R,7S,8S)-6-acetyloxy-11-methyl-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate;methane;(1R,2R,3S,6R,7S,8S)-11-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-diol
CID 161423709

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5R,6S)-5,6-diacetyloxy-4-hydroxycyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1S,4R,5R,6S)-5,6-diacetyloxy-4-hydroxycyclohex-2-en-1-yl] acetate (CID 14803164) is [(1S,4R,5R,6S)-5,6-diacetyloxy-4-hydroxycyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1S,4R,5R,6S)-5,6-diacetyloxy-4-hydroxycyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1S,4R,5R,6S)-5,6-diacetyloxy-4-hydroxycyclohex-2-en-1-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](O)C=C[C@@H]1OC(C)=O.
What is the InChIKey of [(1S,4R,5R,6S)-5,6-diacetyloxy-4-hydroxycyclohex-2-en-1-yl] acetate?
The InChIKey is CUOUFPIIDGEYPC-KXNHARMFSA-N. The full InChI is InChI=1S/C12H16O7/c1-6(13)17-10-5-4-9(16)11(18-7(2)14)12(10)19-8(3)15/h4-5,9-12,16H,1-3H3/t9-,10+,11-,12+/m1/s1.
What are the key properties of [(1S,4R,5R,6S)-5,6-diacetyloxy-4-hydroxycyclohex-2-en-1-yl] acetate?
[(1S,4R,5R,6S)-5,6-diacetyloxy-4-hydroxycyclohex-2-en-1-yl] acetate has a molecular weight of 272.25 g/mol, XLogP of -0.29, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,5R,6S)-5,6-diacetyloxy-4-hydroxycyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 14803164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).