[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-ethynoxyoxan-2-yl]methyl acetate

C16H20O10 — CID 102362931

IUPAC[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-ethynoxyoxan-2-yl]methyl acetate
SMILESC#CO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C16H20O10/c1-6-21-16-15(25-11(5)20)14(24-10(4)19)13(23-9(3)18)12(26-16)7-22-8(2)17/h1,12-16H,7H2,2-5H3/t12-,13-,14+,15+,16+/m1/s1
InChIKeyMSHWJGBUNFVQLP-OWYFMNJBSA-N
MW372.33 g/mol
LogP-0.32
Rot. Bonds6

About [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-ethynoxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-ethynoxyoxan-2-yl]methyl acetate (PubChem CID 102362931) has the molecular formula C16H20O10 and a molecular weight of 372.33 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-ethynoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-ethynoxyoxan-2-yl]methyl acetate
PubChem CID102362931
Molecular FormulaC16H20O10
Molecular Weight372.33 g/mol
Exact Mass372.11
IUPAC Name[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-ethynoxyoxan-2-yl]methyl acetate
SMILESC#CO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C16H20O10/c1-6-21-16-15(25-11(5)20)14(24-10(4)19)13(23-9(3)18)12(26-16)7-22-8(2)17/h1,12-16H,7H2,2-5H3/t12-,13-,14+,15+,16+/m1/s1
InChIKeyMSHWJGBUNFVQLP-OWYFMNJBSA-N
XLogP-0.32
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 5-0.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-ethynoxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316
[(3S,4R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 59256922
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079
[(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 53487899
[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 2724702
[(2R,3R,6R)-3,4,5-triacetyloxy-6-prop-2-ynoxyoxan-2-yl]methyl acetate
CID 147794309
[(2R,3S,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate
CID 24802529
[(2R,3R,4R,5S)-3,4,5-triacetyloxy(513C)oxolan-2-yl]methyl acetate
CID 11461323
[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 71771975
[(3R,4S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 70864054
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 2795017
[(3R,4S,5R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050229

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-ethynoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-ethynoxyoxan-2-yl]methyl acetate (CID 102362931) is [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-ethynoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-ethynoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-ethynoxyoxan-2-yl]methyl acetate is C#CO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-ethynoxyoxan-2-yl]methyl acetate?
The InChIKey is MSHWJGBUNFVQLP-OWYFMNJBSA-N. The full InChI is InChI=1S/C16H20O10/c1-6-21-16-15(25-11(5)20)14(24-10(4)19)13(23-9(3)18)12(26-16)7-22-8(2)17/h1,12-16H,7H2,2-5H3/t12-,13-,14+,15+,16+/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-ethynoxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-ethynoxyoxan-2-yl]methyl acetate has a molecular weight of 372.33 g/mol, XLogP of -0.32, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-ethynoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 102362931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).