methyl (3R,4R,5R)-5-acetyloxy-3,4-dihydroxycyclohexene-1-carboxylate

C10H14O6 — CID 10059723

IUPACmethyl (3R,4R,5R)-5-acetyloxy-3,4-dihydroxycyclohexene-1-carboxylate
SMILESCOC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](OC(C)=O)C1
InChIInChI=1S/C10H14O6/c1-5(11)16-8-4-6(10(14)15-2)3-7(12)9(8)13/h3,7-9,12-13H,4H2,1-2H3/t7-,8-,9-/m1/s1
InChIKeyULOAMYBCACLIAV-IWSPIJDZSA-N
MW230.22 g/mol
LogP-0.86
Rot. Bonds2

About methyl (3R,4R,5R)-5-acetyloxy-3,4-dihydroxycyclohexene-1-carboxylate

methyl (3R,4R,5R)-5-acetyloxy-3,4-dihydroxycyclohexene-1-carboxylate (PubChem CID 10059723) has the molecular formula C10H14O6 and a molecular weight of 230.22 g/mol. Its IUPAC name is methyl (3R,4R,5R)-5-acetyloxy-3,4-dihydroxycyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4R,5R)-5-acetyloxy-3,4-dihydroxycyclohexene-1-carboxylate
PubChem CID10059723
Molecular FormulaC10H14O6
Molecular Weight230.22 g/mol
Exact Mass230.08
IUPAC Namemethyl (3R,4R,5R)-5-acetyloxy-3,4-dihydroxycyclohexene-1-carboxylate
SMILESCOC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](OC(C)=O)C1
InChIInChI=1S/C10H14O6/c1-5(11)16-8-4-6(10(14)15-2)3-7(12)9(8)13/h3,7-9,12-13H,4H2,1-2H3/t7-,8-,9-/m1/s1
InChIKeyULOAMYBCACLIAV-IWSPIJDZSA-N
XLogP-0.86
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R,5R)-5-acetyloxy-3,4-dihydroxycyclohexene-1-carboxylate?
The IUPAC name of methyl (3R,4R,5R)-5-acetyloxy-3,4-dihydroxycyclohexene-1-carboxylate (CID 10059723) is methyl (3R,4R,5R)-5-acetyloxy-3,4-dihydroxycyclohexene-1-carboxylate.
What is the SMILES notation for methyl (3R,4R,5R)-5-acetyloxy-3,4-dihydroxycyclohexene-1-carboxylate?
The canonical SMILES for methyl (3R,4R,5R)-5-acetyloxy-3,4-dihydroxycyclohexene-1-carboxylate is COC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](OC(C)=O)C1.
What is the InChIKey of methyl (3R,4R,5R)-5-acetyloxy-3,4-dihydroxycyclohexene-1-carboxylate?
The InChIKey is ULOAMYBCACLIAV-IWSPIJDZSA-N. The full InChI is InChI=1S/C10H14O6/c1-5(11)16-8-4-6(10(14)15-2)3-7(12)9(8)13/h3,7-9,12-13H,4H2,1-2H3/t7-,8-,9-/m1/s1.
What are the key properties of methyl (3R,4R,5R)-5-acetyloxy-3,4-dihydroxycyclohexene-1-carboxylate?
methyl (3R,4R,5R)-5-acetyloxy-3,4-dihydroxycyclohexene-1-carboxylate has a molecular weight of 230.22 g/mol, XLogP of -0.86, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R,5R)-5-acetyloxy-3,4-dihydroxycyclohexene-1-carboxylate is sourced from PubChem (CID 10059723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).