[3,4-diacetyloxy-6-ethyl-5-(pent-4-ynoylamino)oxan-2-yl]methyl acetate

C19H27NO8 — CID 134433927

IUPAC[3,4-diacetyloxy-6-ethyl-5-(pent-4-ynoylamino)oxan-2-yl]methyl acetate
SMILESC#CCCC(=O)NC1C(CC)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C19H27NO8/c1-6-8-9-16(24)20-17-14(7-2)28-15(10-25-11(3)21)18(26-12(4)22)19(17)27-13(5)23/h1,14-15,17-19H,7-10H2,2-5H3,(H,20,24)
InChIKeyPFHKRKRYVXJEAG-UHFFFAOYSA-N
MW397.42 g/mol
LogP0.49
Rot. Bonds8

About [3,4-diacetyloxy-6-ethyl-5-(pent-4-ynoylamino)oxan-2-yl]methyl acetate

[3,4-diacetyloxy-6-ethyl-5-(pent-4-ynoylamino)oxan-2-yl]methyl acetate (PubChem CID 134433927) has the molecular formula C19H27NO8 and a molecular weight of 397.42 g/mol. Its IUPAC name is [3,4-diacetyloxy-6-ethyl-5-(pent-4-ynoylamino)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4-diacetyloxy-6-ethyl-5-(pent-4-ynoylamino)oxan-2-yl]methyl acetate
PubChem CID134433927
Molecular FormulaC19H27NO8
Molecular Weight397.42 g/mol
Exact Mass397.17
IUPAC Name[3,4-diacetyloxy-6-ethyl-5-(pent-4-ynoylamino)oxan-2-yl]methyl acetate
SMILESC#CCCC(=O)NC1C(CC)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C19H27NO8/c1-6-8-9-16(24)20-17-14(7-2)28-15(10-25-11(3)21)18(26-12(4)22)19(17)27-13(5)23/h1,14-15,17-19H,7-10H2,2-5H3,(H,20,24)
InChIKeyPFHKRKRYVXJEAG-UHFFFAOYSA-N
XLogP0.49
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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,4R,5S,6S)-3,4,6-triacetyloxy-5-(butanoylamino)oxan-2-yl]methyl acetate
CID 98286307
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(3R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-prop-2-ynylsulfanyloxan-2-yl]methyl acetate
CID 176722795
[3,4,5-triacetyloxy-6-(butanoylamino)oxan-2-yl]methyl acetate
CID 72826067
[(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(2-methylpropyl)oxan-2-yl]methyl acetate
CID 56968124
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-chloro-5-(pent-4-enoylamino)oxan-2-yl]methyl acetate
CID 10811287
[(3S,4R,6R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 24802160
[(2R,3S,4R,5R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 2817447
[(2R,3R,4S,5R,6S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 26470295
[(2R,3R,4R,5R)-5-acetamido-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 12903143
[(3S,4R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl acetate
CID 71155336

Frequently Asked Questions

What is the IUPAC name of [3,4-diacetyloxy-6-ethyl-5-(pent-4-ynoylamino)oxan-2-yl]methyl acetate?
The IUPAC name of [3,4-diacetyloxy-6-ethyl-5-(pent-4-ynoylamino)oxan-2-yl]methyl acetate (CID 134433927) is [3,4-diacetyloxy-6-ethyl-5-(pent-4-ynoylamino)oxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4-diacetyloxy-6-ethyl-5-(pent-4-ynoylamino)oxan-2-yl]methyl acetate?
The canonical SMILES for [3,4-diacetyloxy-6-ethyl-5-(pent-4-ynoylamino)oxan-2-yl]methyl acetate is C#CCCC(=O)NC1C(CC)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4-diacetyloxy-6-ethyl-5-(pent-4-ynoylamino)oxan-2-yl]methyl acetate?
The InChIKey is PFHKRKRYVXJEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO8/c1-6-8-9-16(24)20-17-14(7-2)28-15(10-25-11(3)21)18(26-12(4)22)19(17)27-13(5)23/h1,14-15,17-19H,7-10H2,2-5H3,(H,20,24).
What are the key properties of [3,4-diacetyloxy-6-ethyl-5-(pent-4-ynoylamino)oxan-2-yl]methyl acetate?
[3,4-diacetyloxy-6-ethyl-5-(pent-4-ynoylamino)oxan-2-yl]methyl acetate has a molecular weight of 397.42 g/mol, XLogP of 0.49, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-diacetyloxy-6-ethyl-5-(pent-4-ynoylamino)oxan-2-yl]methyl acetate is sourced from PubChem (CID 134433927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).