[(2R,3R,4R,5R,6S)-3-acetyl-3,4-diacetyloxy-5,6-dihydroxyoxan-2-yl]methyl acetate

C14H20O10 — CID 69439925

IUPAC[(2R,3R,4R,5R,6S)-3-acetyl-3,4-diacetyloxy-5,6-dihydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](OC(C)=O)[C@@]1(OC(C)=O)C(C)=O
InChIInChI=1S/C14H20O10/c1-6(15)14(24-9(4)18)10(5-21-7(2)16)23-13(20)11(19)12(14)22-8(3)17/h10-13,19-20H,5H2,1-4H3/t10-,11-,12-,13+,14-/m1/s1
InChIKeyRTPJUWMIPVWAFM-XGFWRYKXSA-N
MW348.30 g/mol
LogP-1.55
Rot. Bonds5

About [(2R,3R,4R,5R,6S)-3-acetyl-3,4-diacetyloxy-5,6-dihydroxyoxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6S)-3-acetyl-3,4-diacetyloxy-5,6-dihydroxyoxan-2-yl]methyl acetate (PubChem CID 69439925) has the molecular formula C14H20O10 and a molecular weight of 348.30 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-3-acetyl-3,4-diacetyloxy-5,6-dihydroxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6S)-3-acetyl-3,4-diacetyloxy-5,6-dihydroxyoxan-2-yl]methyl acetate
PubChem CID69439925
Molecular FormulaC14H20O10
Molecular Weight348.30 g/mol
Exact Mass348.11
IUPAC Name[(2R,3R,4R,5R,6S)-3-acetyl-3,4-diacetyloxy-5,6-dihydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](OC(C)=O)[C@@]1(OC(C)=O)C(C)=O
InChIInChI=1S/C14H20O10/c1-6(15)14(24-9(4)18)10(5-21-7(2)16)23-13(20)11(19)12(14)22-8(3)17/h10-13,19-20H,5H2,1-4H3/t10-,11-,12-,13+,14-/m1/s1
InChIKeyRTPJUWMIPVWAFM-XGFWRYKXSA-N
XLogP-1.55
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.30
LogP ≤ 5-1.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R,6S)-3-acetyl-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 70224636
(3,3,4,5,6-pentaacetyloxyoxan-2-yl)methyl acetate
CID 59841759
[(2R,4S)-1,4-diacetyloxy-5-fluoro-3-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate
CID 118909067
[(2R,3R,4R,5S)-4,5-diacetyloxy-3-methoxy-3-methyloxolan-2-yl]methyl acetate
CID 70667370
[(2R,4R,5R,6R)-3,3,4,5-tetraacetyloxy-6-isothiocyanatooxan-2-yl]methyl acetate
CID 134871594
[(6R)-4,5-diacetyloxy-3,6-dihydroxyoxan-2-yl]methyl acetate
CID 155096088
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-5,6-dibromooxan-2-yl]methyl acetate
CID 23256639
[(2R,3R,4R,5S)-3,4,5-triacetyloxy-5-methyloxolan-2-yl]methyl acetate
CID 70022202
[(2R,3S,4R,5R,6S)-4,5,6-triacetyloxy-3-acetylperoxy-3-hydroxyoxan-2-yl]methyl acetate
CID 132917873
[(2R,4S)-1-acetyloxy-5-fluoro-4-iodo-3-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate
CID 118909043
[(5S)-3-acetyloxy-4,6-dihydroxy-5-methyloxan-2-yl]methyl acetate
CID 121245910
[(3R,4S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 90927785

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S)-3-acetyl-3,4-diacetyloxy-5,6-dihydroxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R,6S)-3-acetyl-3,4-diacetyloxy-5,6-dihydroxyoxan-2-yl]methyl acetate (CID 69439925) is [(2R,3R,4R,5R,6S)-3-acetyl-3,4-diacetyloxy-5,6-dihydroxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R,6S)-3-acetyl-3,4-diacetyloxy-5,6-dihydroxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R,6S)-3-acetyl-3,4-diacetyloxy-5,6-dihydroxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](OC(C)=O)[C@@]1(OC(C)=O)C(C)=O.
What is the InChIKey of [(2R,3R,4R,5R,6S)-3-acetyl-3,4-diacetyloxy-5,6-dihydroxyoxan-2-yl]methyl acetate?
The InChIKey is RTPJUWMIPVWAFM-XGFWRYKXSA-N. The full InChI is InChI=1S/C14H20O10/c1-6(15)14(24-9(4)18)10(5-21-7(2)16)23-13(20)11(19)12(14)22-8(3)17/h10-13,19-20H,5H2,1-4H3/t10-,11-,12-,13+,14-/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6S)-3-acetyl-3,4-diacetyloxy-5,6-dihydroxyoxan-2-yl]methyl acetate?
[(2R,3R,4R,5R,6S)-3-acetyl-3,4-diacetyloxy-5,6-dihydroxyoxan-2-yl]methyl acetate has a molecular weight of 348.30 g/mol, XLogP of -1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6S)-3-acetyl-3,4-diacetyloxy-5,6-dihydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 69439925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).