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

C17H22O10 — CID 147794309

IUPAC[(2R,3R,6R)-3,4,5-triacetyloxy-6-prop-2-ynoxyoxan-2-yl]methyl acetate
SMILESC#CCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C17H22O10/c1-6-7-22-17-16(26-12(5)21)15(25-11(4)20)14(24-10(3)19)13(27-17)8-23-9(2)18/h1,13-17H,7-8H2,2-5H3/t13-,14-,15?,16?,17-/m1/s1
InChIKeyHKGFUJKLPCRVFW-AXRJEEMOSA-N
MW386.35 g/mol
LogP-0.28
Rot. Bonds7

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

[(2R,3R,6R)-3,4,5-triacetyloxy-6-prop-2-ynoxyoxan-2-yl]methyl acetate (PubChem CID 147794309) has the molecular formula C17H22O10 and a molecular weight of 386.35 g/mol. Its IUPAC name is [(2R,3R,6R)-3,4,5-triacetyloxy-6-prop-2-ynoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,6R)-3,4,5-triacetyloxy-6-prop-2-ynoxyoxan-2-yl]methyl acetate
PubChem CID147794309
Molecular FormulaC17H22O10
Molecular Weight386.35 g/mol
Exact Mass386.12
IUPAC Name[(2R,3R,6R)-3,4,5-triacetyloxy-6-prop-2-ynoxyoxan-2-yl]methyl acetate
SMILESC#CCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C17H22O10/c1-6-7-22-17-16(26-12(5)21)15(25-11(4)20)14(24-10(3)19)13(27-17)8-23-9(2)18/h1,13-17H,7-8H2,2-5H3/t13-,14-,15?,16?,17-/m1/s1
InChIKeyHKGFUJKLPCRVFW-AXRJEEMOSA-N
XLogP-0.28
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.35
LogP ≤ 5-0.28
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'}

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Related Compounds

[4,5-diacetyloxy-6-prop-2-ynoxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 134865251
(4,5-diacetyloxy-3-hydroxy-6-prop-2-ynoxyoxan-2-yl)methyl acetate
CID 134186031
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 170905630
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexa-2,4-diynoxy]oxan-2-yl]methyl acetate
CID 101035560
[(2R,3R,4S,5S,6R)-3,4-diacetyloxy-6-prop-2-ynoxy-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate
CID 101465001
(3,4,5-triacetyloxy-6-pent-4-ynoxyoxan-2-yl)methyl acetate
CID 72821497
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethoxyoxan-2-yl]methyl acetate
CID 14313006
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-ethoxyoxan-2-yl]methyl acetate
CID 54493907
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-ethynoxyoxan-2-yl]methyl acetate
CID 102362931
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 24745387
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4R,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 162998935
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,6R)-3,4,5-triacetyloxy-6-prop-2-ynoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,6R)-3,4,5-triacetyloxy-6-prop-2-ynoxyoxan-2-yl]methyl acetate (CID 147794309) is [(2R,3R,6R)-3,4,5-triacetyloxy-6-prop-2-ynoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,6R)-3,4,5-triacetyloxy-6-prop-2-ynoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,6R)-3,4,5-triacetyloxy-6-prop-2-ynoxyoxan-2-yl]methyl acetate is C#CCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [(2R,3R,6R)-3,4,5-triacetyloxy-6-prop-2-ynoxyoxan-2-yl]methyl acetate?
The InChIKey is HKGFUJKLPCRVFW-AXRJEEMOSA-N. The full InChI is InChI=1S/C17H22O10/c1-6-7-22-17-16(26-12(5)21)15(25-11(4)20)14(24-10(3)19)13(27-17)8-23-9(2)18/h1,13-17H,7-8H2,2-5H3/t13-,14-,15?,16?,17-/m1/s1.
What are the key properties of [(2R,3R,6R)-3,4,5-triacetyloxy-6-prop-2-ynoxyoxan-2-yl]methyl acetate?
[(2R,3R,6R)-3,4,5-triacetyloxy-6-prop-2-ynoxyoxan-2-yl]methyl acetate has a molecular weight of 386.35 g/mol, XLogP of -0.28, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,6R)-3,4,5-triacetyloxy-6-prop-2-ynoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 147794309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).