[(2S,5S)-2,3,5-triacetyloxy-6-(prop-2-ynylcarbamoyl)oxan-4-yl] acetate

C17H21NO10 — CID 135027817

IUPAC[(2S,5S)-2,3,5-triacetyloxy-6-(prop-2-ynylcarbamoyl)oxan-4-yl] acetate
SMILESC#CCNC(=O)C1O[C@@H](OC(C)=O)C(OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H21NO10/c1-6-7-18-16(23)14-12(24-8(2)19)13(25-9(3)20)15(26-10(4)21)17(28-14)27-11(5)22/h1,12-15,17H,7H2,2-5H3,(H,18,23)/t12-,13?,14?,15?,17+/m0/s1
InChIKeyAYDSFJNDKKEFKV-MZLGRULDSA-N
MW399.35 g/mol
LogP-1.18
Rot. Bonds6

About [(2S,5S)-2,3,5-triacetyloxy-6-(prop-2-ynylcarbamoyl)oxan-4-yl] acetate

[(2S,5S)-2,3,5-triacetyloxy-6-(prop-2-ynylcarbamoyl)oxan-4-yl] acetate (PubChem CID 135027817) has the molecular formula C17H21NO10 and a molecular weight of 399.35 g/mol. Its IUPAC name is [(2S,5S)-2,3,5-triacetyloxy-6-(prop-2-ynylcarbamoyl)oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,5S)-2,3,5-triacetyloxy-6-(prop-2-ynylcarbamoyl)oxan-4-yl] acetate
PubChem CID135027817
Molecular FormulaC17H21NO10
Molecular Weight399.35 g/mol
Exact Mass399.12
IUPAC Name[(2S,5S)-2,3,5-triacetyloxy-6-(prop-2-ynylcarbamoyl)oxan-4-yl] acetate
SMILESC#CCNC(=O)C1O[C@@H](OC(C)=O)C(OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H21NO10/c1-6-7-18-16(23)14-12(24-8(2)19)13(25-9(3)20)15(26-10(4)21)17(28-14)27-11(5)22/h1,12-15,17H,7H2,2-5H3,(H,18,23)/t12-,13?,14?,15?,17+/m0/s1
InChIKeyAYDSFJNDKKEFKV-MZLGRULDSA-N
XLogP-1.18
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.35
LogP ≤ 5-1.18
H-Bond Donors ≤ 51
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 [(2S,5S)-2,3,5-triacetyloxy-6-(prop-2-ynylcarbamoyl)oxan-4-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S,6S)-4,5,6-triacetyloxy-2-prop-2-ynyloxan-3-yl] acetate
CID 154721276
[(2S,5S)-2,3,5,6-tetraacetyloxyoxan-4-yl] acetate
CID 134940268
(3S,4S,6R)-3,4,5,6-tetraacetyloxyoxane-2-carboxylic acid
CID 71189239
2-[(2S,3R,4S,5S)-2,3,5-triacetyloxy-6-(oct-7-ynylcarbamoyl)oxan-4-yl]acetic acid
CID 138733267
methyl (2S,5S)-3,4,5-triacetyloxyoxolane-2-carboxylate
CID 131700717
[(2R,3S,4R,5R,6R)-2,3,5-triacetyloxy-6-(2-trimethylsilylethoxy)oxan-4-yl] acetate
CID 134878488
[(2S,4S,5S,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 44629963
[(5S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 126692010
[(3S,4S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70841955
[(2S,3S,5R)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70923261
[(3R,4S,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 71196175
[(2R,3S,4R,5R,6R)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70005151

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-2,3,5-triacetyloxy-6-(prop-2-ynylcarbamoyl)oxan-4-yl] acetate?
The IUPAC name of [(2S,5S)-2,3,5-triacetyloxy-6-(prop-2-ynylcarbamoyl)oxan-4-yl] acetate (CID 135027817) is [(2S,5S)-2,3,5-triacetyloxy-6-(prop-2-ynylcarbamoyl)oxan-4-yl] acetate.
What is the SMILES notation for [(2S,5S)-2,3,5-triacetyloxy-6-(prop-2-ynylcarbamoyl)oxan-4-yl] acetate?
The canonical SMILES for [(2S,5S)-2,3,5-triacetyloxy-6-(prop-2-ynylcarbamoyl)oxan-4-yl] acetate is C#CCNC(=O)C1O[C@@H](OC(C)=O)C(OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,5S)-2,3,5-triacetyloxy-6-(prop-2-ynylcarbamoyl)oxan-4-yl] acetate?
The InChIKey is AYDSFJNDKKEFKV-MZLGRULDSA-N. The full InChI is InChI=1S/C17H21NO10/c1-6-7-18-16(23)14-12(24-8(2)19)13(25-9(3)20)15(26-10(4)21)17(28-14)27-11(5)22/h1,12-15,17H,7H2,2-5H3,(H,18,23)/t12-,13?,14?,15?,17+/m0/s1.
What are the key properties of [(2S,5S)-2,3,5-triacetyloxy-6-(prop-2-ynylcarbamoyl)oxan-4-yl] acetate?
[(2S,5S)-2,3,5-triacetyloxy-6-(prop-2-ynylcarbamoyl)oxan-4-yl] acetate has a molecular weight of 399.35 g/mol, XLogP of -1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-2,3,5-triacetyloxy-6-(prop-2-ynylcarbamoyl)oxan-4-yl] acetate is sourced from PubChem (CID 135027817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).