(3,4,5-triacetyloxy-6-pent-4-ynoxyoxan-2-yl)methyl acetate

C19H26O10 — CID 72821497

IUPAC(3,4,5-triacetyloxy-6-pent-4-ynoxyoxan-2-yl)methyl acetate
SMILESC#CCCCOC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C19H26O10/c1-6-7-8-9-24-19-18(28-14(5)23)17(27-13(4)22)16(26-12(3)21)15(29-19)10-25-11(2)20/h1,15-19H,7-10H2,2-5H3
InChIKeyDCNRGSSHJCSNQE-UHFFFAOYSA-N
MW414.41 g/mol
LogP0.50
Rot. Bonds9

About (3,4,5-triacetyloxy-6-pent-4-ynoxyoxan-2-yl)methyl acetate

(3,4,5-triacetyloxy-6-pent-4-ynoxyoxan-2-yl)methyl acetate (PubChem CID 72821497) has the molecular formula C19H26O10 and a molecular weight of 414.41 g/mol. Its IUPAC name is (3,4,5-triacetyloxy-6-pent-4-ynoxyoxan-2-yl)methyl acetate.

Molecular Properties

Compound Name(3,4,5-triacetyloxy-6-pent-4-ynoxyoxan-2-yl)methyl acetate
PubChem CID72821497
Molecular FormulaC19H26O10
Molecular Weight414.41 g/mol
Exact Mass414.15
IUPAC Name(3,4,5-triacetyloxy-6-pent-4-ynoxyoxan-2-yl)methyl acetate
SMILESC#CCCCOC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C19H26O10/c1-6-7-8-9-24-19-18(28-14(5)23)17(27-13(4)22)16(26-12(3)21)15(29-19)10-25-11(2)20/h1,15-19H,7-10H2,2-5H3
InChIKeyDCNRGSSHJCSNQE-UHFFFAOYSA-N
XLogP0.50
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(3R,5R)-3,4,5-triacetyloxy-6-(3-hydroxypropoxy)oxan-2-yl]methyl acetate
CID 70911982
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-butoxyoxan-2-yl]methyl acetate
CID 10024165
[(2R,3R,6R)-3,4,5-triacetyloxy-6-prop-2-ynoxyoxan-2-yl]methyl acetate
CID 147794309
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 102501496
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-aminopentoxy)oxan-2-yl]methyl acetate
CID 101189145
[(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)-3,4,5-triacetyloxy-6-(4-bromobutoxy)oxan-2-yl]methyl acetate
CID 146629301
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-trimethylsilylbutoxy)oxan-2-yl]methyl acetate
CID 10552566
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-decoxyoxan-2-yl]methyl acetate
CID 11060024
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-octoxyoxan-2-yl]methyl acetate
CID 11081031
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(6-iodohexoxy)oxan-2-yl]methyl acetate
CID 11444338
dimethyl-prop-2-ynyl-[2-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium
CID 146629266

Frequently Asked Questions

What is the IUPAC name of (3,4,5-triacetyloxy-6-pent-4-ynoxyoxan-2-yl)methyl acetate?
The IUPAC name of (3,4,5-triacetyloxy-6-pent-4-ynoxyoxan-2-yl)methyl acetate (CID 72821497) is (3,4,5-triacetyloxy-6-pent-4-ynoxyoxan-2-yl)methyl acetate.
What is the SMILES notation for (3,4,5-triacetyloxy-6-pent-4-ynoxyoxan-2-yl)methyl acetate?
The canonical SMILES for (3,4,5-triacetyloxy-6-pent-4-ynoxyoxan-2-yl)methyl acetate is C#CCCCOC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of (3,4,5-triacetyloxy-6-pent-4-ynoxyoxan-2-yl)methyl acetate?
The InChIKey is DCNRGSSHJCSNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O10/c1-6-7-8-9-24-19-18(28-14(5)23)17(27-13(4)22)16(26-12(3)21)15(29-19)10-25-11(2)20/h1,15-19H,7-10H2,2-5H3.
What are the key properties of (3,4,5-triacetyloxy-6-pent-4-ynoxyoxan-2-yl)methyl acetate?
(3,4,5-triacetyloxy-6-pent-4-ynoxyoxan-2-yl)methyl acetate has a molecular weight of 414.41 g/mol, XLogP of 0.50, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-triacetyloxy-6-pent-4-ynoxyoxan-2-yl)methyl acetate is sourced from PubChem (CID 72821497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).