(2-acetyloxy-2-oxoethyl) (3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate

C11H14O8 — CID 166957556

IUPAC(2-acetyloxy-2-oxoethyl) (3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate
SMILESCC(=O)OC(=O)COC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C11H14O8/c1-5(12)19-9(15)4-18-11(17)6-2-7(13)10(16)8(14)3-6/h2,7-8,10,13-14,16H,3-4H2,1H3/t7-,8-,10-/m1/s1
InChIKeyCEMDXSUNWLLLFP-NQMVMOMDSA-N
MW274.23 g/mol
LogP-1.97
Rot. Bonds3

About (2-acetyloxy-2-oxoethyl) (3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate

(2-acetyloxy-2-oxoethyl) (3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate (PubChem CID 166957556) has the molecular formula C11H14O8 and a molecular weight of 274.23 g/mol. Its IUPAC name is (2-acetyloxy-2-oxoethyl) (3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate.

Molecular Properties

Compound Name(2-acetyloxy-2-oxoethyl) (3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate
PubChem CID166957556
Molecular FormulaC11H14O8
Molecular Weight274.23 g/mol
Exact Mass274.07
IUPAC Name(2-acetyloxy-2-oxoethyl) (3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate
SMILESCC(=O)OC(=O)COC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C11H14O8/c1-5(12)19-9(15)4-18-11(17)6-2-7(13)10(16)8(14)3-6/h2,7-8,10,13-14,16H,3-4H2,1H3/t7-,8-,10-/m1/s1
InChIKeyCEMDXSUNWLLLFP-NQMVMOMDSA-N
XLogP-1.97
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 5-1.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R,4S,5R)-3,4,5-trihydroxy(113C)cyclohexene-1-carboxylate
CID 10632002
ethane;5-(1-ethoxyethenyl)cyclohex-4-ene-1,2,3-triol
CID 142619303
ethyl (3S,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexene-1-carboxylate
CID 175674417
[2-[2-[2-[2-(2-acetyloxy-2-oxoethoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] propanoate
CID 174477288
methyl (3R,4S,5R)-3,5-dihydroxy-4-methoxycyclohexene-1-carboxylate
CID 16756813
2-[bis(2-hydroxyethyl)amino]ethanol;3,4,5-trihydroxycyclohexene-1-carboxylic acid
CID 173189195
ethyl (1S,5S,6S)-5-hydroxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate
CID 62706913
(2-azanidylcyclohexyl)azanide;platinum(4+);bis((3,4,5-trihydroxycyclohexene-1-carbonyl)oxidanium)
CID 5107317
ethyl (3R,4R,5R)-4-amino-5-hydroxy-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 90369391
ethyl (3R)-4,5-diazido-3-hydroxycyclohexene-1-carboxylate
CID 139417088
methyl (3R,4S,5R)-3,5-dihydroxy-4-octadecanoyloxycyclohexene-1-carboxylate
CID 10895705
(1R,2S,3R)-5-(aminomethyl)cyclohex-4-ene-1,2,3-triol
CID 82668093

Frequently Asked Questions

What is the IUPAC name of (2-acetyloxy-2-oxoethyl) (3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate?
The IUPAC name of (2-acetyloxy-2-oxoethyl) (3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate (CID 166957556) is (2-acetyloxy-2-oxoethyl) (3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate.
What is the SMILES notation for (2-acetyloxy-2-oxoethyl) (3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate?
The canonical SMILES for (2-acetyloxy-2-oxoethyl) (3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate is CC(=O)OC(=O)COC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](O)C1.
What is the InChIKey of (2-acetyloxy-2-oxoethyl) (3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate?
The InChIKey is CEMDXSUNWLLLFP-NQMVMOMDSA-N. The full InChI is InChI=1S/C11H14O8/c1-5(12)19-9(15)4-18-11(17)6-2-7(13)10(16)8(14)3-6/h2,7-8,10,13-14,16H,3-4H2,1H3/t7-,8-,10-/m1/s1.
What are the key properties of (2-acetyloxy-2-oxoethyl) (3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate?
(2-acetyloxy-2-oxoethyl) (3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate has a molecular weight of 274.23 g/mol, XLogP of -1.97, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxy-2-oxoethyl) (3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate is sourced from PubChem (CID 166957556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).