(4,5-diacetyloxy-3-hydroxy-6-prop-2-ynoxyoxan-2-yl)methyl acetate

C15H20O9 — CID 134186031

IUPAC(4,5-diacetyloxy-3-hydroxy-6-prop-2-ynoxyoxan-2-yl)methyl acetate
SMILESC#CCOC1OC(COC(C)=O)C(O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C15H20O9/c1-5-6-20-15-14(23-10(4)18)13(22-9(3)17)12(19)11(24-15)7-21-8(2)16/h1,11-15,19H,6-7H2,2-4H3
InChIKeyNDYLEHNQXIAJTQ-UHFFFAOYSA-N
MW344.32 g/mol
LogP-0.85
Rot. Bonds6

About (4,5-diacetyloxy-3-hydroxy-6-prop-2-ynoxyoxan-2-yl)methyl acetate

(4,5-diacetyloxy-3-hydroxy-6-prop-2-ynoxyoxan-2-yl)methyl acetate (PubChem CID 134186031) has the molecular formula C15H20O9 and a molecular weight of 344.32 g/mol. Its IUPAC name is (4,5-diacetyloxy-3-hydroxy-6-prop-2-ynoxyoxan-2-yl)methyl acetate.

Molecular Properties

Compound Name(4,5-diacetyloxy-3-hydroxy-6-prop-2-ynoxyoxan-2-yl)methyl acetate
PubChem CID134186031
Molecular FormulaC15H20O9
Molecular Weight344.32 g/mol
Exact Mass344.11
IUPAC Name(4,5-diacetyloxy-3-hydroxy-6-prop-2-ynoxyoxan-2-yl)methyl acetate
SMILESC#CCOC1OC(COC(C)=O)C(O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C15H20O9/c1-5-6-20-15-14(23-10(4)18)13(22-9(3)17)12(19)11(24-15)7-21-8(2)16/h1,11-15,19H,6-7H2,2-4H3
InChIKeyNDYLEHNQXIAJTQ-UHFFFAOYSA-N
XLogP-0.85
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 5-0.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

[(2R,3R,6R)-3,4,5-triacetyloxy-6-prop-2-ynoxyoxan-2-yl]methyl acetate
CID 147794309
[4,5-diacetyloxy-6-prop-2-ynoxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 134865251
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 11045418
[(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
(4,5-diacetyloxy-3-hydroxy-6-penta-2,3-dienoxyoxan-2-yl)methyl acetate
CID 134185984
[(2R,3R,4S,5S,6R)-3,4-diacetyloxy-6-prop-2-ynoxy-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate
CID 101465001
[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-[(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 72713221
[(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
[(6R)-4,5-diacetyloxy-3,6-dihydroxyoxan-2-yl]methyl acetate
CID 155096088
[(3R,6R)-5-acetyloxy-4-hydroxy-2-methyl-6-prop-2-ynoxyoxan-3-yl] acetate
CID 146170073
[(2R,3R,4S,5S,6R)-4-acetyloxy-3,5-dihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 102086986
(3,4,5-triacetyloxy-6-pent-4-ynoxyoxan-2-yl)methyl acetate
CID 72821497

Frequently Asked Questions

What is the IUPAC name of (4,5-diacetyloxy-3-hydroxy-6-prop-2-ynoxyoxan-2-yl)methyl acetate?
The IUPAC name of (4,5-diacetyloxy-3-hydroxy-6-prop-2-ynoxyoxan-2-yl)methyl acetate (CID 134186031) is (4,5-diacetyloxy-3-hydroxy-6-prop-2-ynoxyoxan-2-yl)methyl acetate.
What is the SMILES notation for (4,5-diacetyloxy-3-hydroxy-6-prop-2-ynoxyoxan-2-yl)methyl acetate?
The canonical SMILES for (4,5-diacetyloxy-3-hydroxy-6-prop-2-ynoxyoxan-2-yl)methyl acetate is C#CCOC1OC(COC(C)=O)C(O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of (4,5-diacetyloxy-3-hydroxy-6-prop-2-ynoxyoxan-2-yl)methyl acetate?
The InChIKey is NDYLEHNQXIAJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O9/c1-5-6-20-15-14(23-10(4)18)13(22-9(3)17)12(19)11(24-15)7-21-8(2)16/h1,11-15,19H,6-7H2,2-4H3.
What are the key properties of (4,5-diacetyloxy-3-hydroxy-6-prop-2-ynoxyoxan-2-yl)methyl acetate?
(4,5-diacetyloxy-3-hydroxy-6-prop-2-ynoxyoxan-2-yl)methyl acetate has a molecular weight of 344.32 g/mol, XLogP of -0.85, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-diacetyloxy-3-hydroxy-6-prop-2-ynoxyoxan-2-yl)methyl acetate is sourced from PubChem (CID 134186031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).