[(2S,3S,4R,5R)-3-acetyloxy-2-formyl-5-hydroxyoxan-4-yl] acetate

C10H14O7 — CID 134882458

IUPAC[(2S,3S,4R,5R)-3-acetyloxy-2-formyl-5-hydroxyoxan-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](C=O)OC[C@H]1O
InChIInChI=1S/C10H14O7/c1-5(12)16-9-7(14)4-15-8(3-11)10(9)17-6(2)13/h3,7-10,14H,4H2,1-2H3/t7-,8-,9-,10-/m1/s1
InChIKeyMWHXTSZCENMWLQ-ZYUZMQFOSA-N
MW246.21 g/mol
LogP-1.19
Rot. Bonds3

About [(2S,3S,4R,5R)-3-acetyloxy-2-formyl-5-hydroxyoxan-4-yl] acetate

[(2S,3S,4R,5R)-3-acetyloxy-2-formyl-5-hydroxyoxan-4-yl] acetate (PubChem CID 134882458) has the molecular formula C10H14O7 and a molecular weight of 246.21 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-3-acetyloxy-2-formyl-5-hydroxyoxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-3-acetyloxy-2-formyl-5-hydroxyoxan-4-yl] acetate
PubChem CID134882458
Molecular FormulaC10H14O7
Molecular Weight246.21 g/mol
Exact Mass246.07
IUPAC Name[(2S,3S,4R,5R)-3-acetyloxy-2-formyl-5-hydroxyoxan-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](C=O)OC[C@H]1O
InChIInChI=1S/C10H14O7/c1-5(12)16-9-7(14)4-15-8(3-11)10(9)17-6(2)13/h3,7-10,14H,4H2,1-2H3/t7-,8-,9-,10-/m1/s1
InChIKeyMWHXTSZCENMWLQ-ZYUZMQFOSA-N
XLogP-1.19
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 5-1.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R)-4-hydroxy-2-methyloxolan-3-yl] acetate
CID 56963742
[(2R,3R,4R)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 21336534
[(2S,3S,4S,5R)-3,5-dihydroxy-2-methoxyoxan-4-yl] acetate
CID 102251070
(2S,3S,4R,5R)-3,4,5-trihydroxyoxane-2-carbaldehyde
CID 165359373
(4,5-dihydroxy-2-methyloxan-3-yl) acetate
CID 134971555
[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl] acetate
CID 149251667
[(2R,3R,4S,5S)-4,5-dihydroxy-2-methoxyoxan-3-yl] acetate
CID 14412088
[(2R,4aR,6R,7R,8S,8aR)-8-acetyloxy-6-formyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 11279979
[(2R,3R,4S,5S)-2,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl] acetate
CID 91849316
(4,5-dihydroxy-3-methoxyoxan-2-yl) acetate
CID 146954175
[(3R,4R,5S,6R)-4,5-diacetyloxy-6-hydroxyoxan-3-yl] acetate
CID 26280917
[(3R,4R,5R,6S)-4,5-diacetyloxy-6-hydroxyoxan-3-yl] acetate
CID 11346418

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-3-acetyloxy-2-formyl-5-hydroxyoxan-4-yl] acetate?
The IUPAC name of [(2S,3S,4R,5R)-3-acetyloxy-2-formyl-5-hydroxyoxan-4-yl] acetate (CID 134882458) is [(2S,3S,4R,5R)-3-acetyloxy-2-formyl-5-hydroxyoxan-4-yl] acetate.
What is the SMILES notation for [(2S,3S,4R,5R)-3-acetyloxy-2-formyl-5-hydroxyoxan-4-yl] acetate?
The canonical SMILES for [(2S,3S,4R,5R)-3-acetyloxy-2-formyl-5-hydroxyoxan-4-yl] acetate is CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](C=O)OC[C@H]1O.
What is the InChIKey of [(2S,3S,4R,5R)-3-acetyloxy-2-formyl-5-hydroxyoxan-4-yl] acetate?
The InChIKey is MWHXTSZCENMWLQ-ZYUZMQFOSA-N. The full InChI is InChI=1S/C10H14O7/c1-5(12)16-9-7(14)4-15-8(3-11)10(9)17-6(2)13/h3,7-10,14H,4H2,1-2H3/t7-,8-,9-,10-/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-3-acetyloxy-2-formyl-5-hydroxyoxan-4-yl] acetate?
[(2S,3S,4R,5R)-3-acetyloxy-2-formyl-5-hydroxyoxan-4-yl] acetate has a molecular weight of 246.21 g/mol, XLogP of -1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-3-acetyloxy-2-formyl-5-hydroxyoxan-4-yl] acetate is sourced from PubChem (CID 134882458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).