(3S,4S,6R)-3,4,5,6-tetraacetyloxyoxane-2-carboxylic acid

C14H18O11 — CID 71189239

IUPAC(3S,4S,6R)-3,4,5,6-tetraacetyloxyoxane-2-carboxylic acid
SMILESCC(=O)OC1[C@@H](OC(C)=O)OC(C(=O)O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C14H18O11/c1-5(15)21-9-10(22-6(2)16)12(23-7(3)17)14(24-8(4)18)25-11(9)13(19)20/h9-12,14H,1-4H3,(H,19,20)/t9-,10-,11?,12?,14-/m0/s1
InChIKeyFHWVABAZBHDMEY-SCIUJISVSA-N
MW362.29 g/mol
LogP-0.85
Rot. Bonds5

About (3S,4S,6R)-3,4,5,6-tetraacetyloxyoxane-2-carboxylic acid

(3S,4S,6R)-3,4,5,6-tetraacetyloxyoxane-2-carboxylic acid (PubChem CID 71189239) has the molecular formula C14H18O11 and a molecular weight of 362.29 g/mol. Its IUPAC name is (3S,4S,6R)-3,4,5,6-tetraacetyloxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(3S,4S,6R)-3,4,5,6-tetraacetyloxyoxane-2-carboxylic acid
PubChem CID71189239
Molecular FormulaC14H18O11
Molecular Weight362.29 g/mol
Exact Mass362.08
IUPAC Name(3S,4S,6R)-3,4,5,6-tetraacetyloxyoxane-2-carboxylic acid
SMILESCC(=O)OC1[C@@H](OC(C)=O)OC(C(=O)O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C14H18O11/c1-5(15)21-9-10(22-6(2)16)12(23-7(3)17)14(24-8(4)18)25-11(9)13(19)20/h9-12,14H,1-4H3,(H,19,20)/t9-,10-,11?,12?,14-/m0/s1
InChIKeyFHWVABAZBHDMEY-SCIUJISVSA-N
XLogP-0.85
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 5-0.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2S,5S)-2,3,5,6-tetraacetyloxyoxan-4-yl] acetate
CID 134940268
methyl (2S,5S)-3,4,5-triacetyloxyoxolane-2-carboxylate
CID 131700717
[(3S,4S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70841955
[(3R,4S,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 71196175
[(5S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 126692010
[(2S,4S,5S,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 44629963
[(2S,3S,5R)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70923261
[(2R,3S,4R,5R,6R)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70005151
(4S)-4,5-diacetyloxy-2,7-dioxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 89224726
(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-(4-aminophenoxy)oxane-2-carboxylic acid
CID 68679097
[(2R,3S,4S,5R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
CID 70178929
[(2R,3R,4R,5R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
CID 34174531

Frequently Asked Questions

What is the IUPAC name of (3S,4S,6R)-3,4,5,6-tetraacetyloxyoxane-2-carboxylic acid?
The IUPAC name of (3S,4S,6R)-3,4,5,6-tetraacetyloxyoxane-2-carboxylic acid (CID 71189239) is (3S,4S,6R)-3,4,5,6-tetraacetyloxyoxane-2-carboxylic acid.
What is the SMILES notation for (3S,4S,6R)-3,4,5,6-tetraacetyloxyoxane-2-carboxylic acid?
The canonical SMILES for (3S,4S,6R)-3,4,5,6-tetraacetyloxyoxane-2-carboxylic acid is CC(=O)OC1[C@@H](OC(C)=O)OC(C(=O)O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of (3S,4S,6R)-3,4,5,6-tetraacetyloxyoxane-2-carboxylic acid?
The InChIKey is FHWVABAZBHDMEY-SCIUJISVSA-N. The full InChI is InChI=1S/C14H18O11/c1-5(15)21-9-10(22-6(2)16)12(23-7(3)17)14(24-8(4)18)25-11(9)13(19)20/h9-12,14H,1-4H3,(H,19,20)/t9-,10-,11?,12?,14-/m0/s1.
What are the key properties of (3S,4S,6R)-3,4,5,6-tetraacetyloxyoxane-2-carboxylic acid?
(3S,4S,6R)-3,4,5,6-tetraacetyloxyoxane-2-carboxylic acid has a molecular weight of 362.29 g/mol, XLogP of -0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6R)-3,4,5,6-tetraacetyloxyoxane-2-carboxylic acid is sourced from PubChem (CID 71189239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).