[(1R,2S,3R,4S,5R)-4,5-diacetyloxy-2,3-dihydroxycyclohexyl] acetate

C12H18O8 — CID 102213375

IUPAC[(1R,2S,3R,4S,5R)-4,5-diacetyloxy-2,3-dihydroxycyclohexyl] acetate
SMILESCC(=O)O[C@H]1[C@H](O)[C@H](O)[C@H](OC(C)=O)C[C@H]1OC(C)=O
InChIInChI=1S/C12H18O8/c1-5(13)18-8-4-9(19-6(2)14)12(20-7(3)15)11(17)10(8)16/h8-12,16-17H,4H2,1-3H3/t8-,9-,10-,11-,12-/m1/s1
InChIKeyROYXXERGVXTQJO-LZQZFOIKSA-N
MW290.27 g/mol
LogP-1.09
Rot. Bonds3

About [(1R,2S,3R,4S,5R)-4,5-diacetyloxy-2,3-dihydroxycyclohexyl] acetate

[(1R,2S,3R,4S,5R)-4,5-diacetyloxy-2,3-dihydroxycyclohexyl] acetate (PubChem CID 102213375) has the molecular formula C12H18O8 and a molecular weight of 290.27 g/mol. Its IUPAC name is [(1R,2S,3R,4S,5R)-4,5-diacetyloxy-2,3-dihydroxycyclohexyl] acetate.

Molecular Properties

Compound Name[(1R,2S,3R,4S,5R)-4,5-diacetyloxy-2,3-dihydroxycyclohexyl] acetate
PubChem CID102213375
Molecular FormulaC12H18O8
Molecular Weight290.27 g/mol
Exact Mass290.10
IUPAC Name[(1R,2S,3R,4S,5R)-4,5-diacetyloxy-2,3-dihydroxycyclohexyl] acetate
SMILESCC(=O)O[C@H]1[C@H](O)[C@H](O)[C@H](OC(C)=O)C[C@H]1OC(C)=O
InChIInChI=1S/C12H18O8/c1-5(13)18-8-4-9(19-6(2)14)12(20-7(3)15)11(17)10(8)16/h8-12,16-17H,4H2,1-3H3/t8-,9-,10-,11-,12-/m1/s1
InChIKeyROYXXERGVXTQJO-LZQZFOIKSA-N
XLogP-1.09
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 5-1.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4S,5R)-4,5-diacetyloxy-2,3-dihydroxycyclohexyl] acetate?
The IUPAC name of [(1R,2S,3R,4S,5R)-4,5-diacetyloxy-2,3-dihydroxycyclohexyl] acetate (CID 102213375) is [(1R,2S,3R,4S,5R)-4,5-diacetyloxy-2,3-dihydroxycyclohexyl] acetate.
What is the SMILES notation for [(1R,2S,3R,4S,5R)-4,5-diacetyloxy-2,3-dihydroxycyclohexyl] acetate?
The canonical SMILES for [(1R,2S,3R,4S,5R)-4,5-diacetyloxy-2,3-dihydroxycyclohexyl] acetate is CC(=O)O[C@H]1[C@H](O)[C@H](O)[C@H](OC(C)=O)C[C@H]1OC(C)=O.
What is the InChIKey of [(1R,2S,3R,4S,5R)-4,5-diacetyloxy-2,3-dihydroxycyclohexyl] acetate?
The InChIKey is ROYXXERGVXTQJO-LZQZFOIKSA-N. The full InChI is InChI=1S/C12H18O8/c1-5(13)18-8-4-9(19-6(2)14)12(20-7(3)15)11(17)10(8)16/h8-12,16-17H,4H2,1-3H3/t8-,9-,10-,11-,12-/m1/s1.
What are the key properties of [(1R,2S,3R,4S,5R)-4,5-diacetyloxy-2,3-dihydroxycyclohexyl] acetate?
[(1R,2S,3R,4S,5R)-4,5-diacetyloxy-2,3-dihydroxycyclohexyl] acetate has a molecular weight of 290.27 g/mol, XLogP of -1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,4S,5R)-4,5-diacetyloxy-2,3-dihydroxycyclohexyl] acetate is sourced from PubChem (CID 102213375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).