[(3R,4S)-4-acetyloxy-2-[(1S)-1-acetyloxyprop-2-ynyl]-5-methoxyoxolan-3-yl] acetate;(3S,4R,5S,6S)-6-ethynyloxane-2,3,4,5-tetrol

C21H28O13 — CID 162172860

IUPAC[(3R,4S)-4-acetyloxy-2-[(1S)-1-acetyloxyprop-2-ynyl]-5-methoxyoxolan-3-yl] acetate;(3S,4R,5S,6S)-6-ethynyloxane-2,3,4,5-tetrol
SMILESC#C[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O.C#C[C@H](OC(C)=O)C1OC(OC)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C14H18O8.C7H10O5/c1-6-10(19-7(2)15)11-12(20-8(3)16)13(21-9(4)17)14(18-5)22-11;1-2-3-4(8)5(9)6(10)7(11)12-3/h1,10-14H,2-5H3;1,3-11H/t10-,11?,12+,13-,14?;3-,4+,5+,6-,7?/m00/s1
InChIKeyZOAANJZRFDCFHB-FAFSADJPSA-N
MW488.44 g/mol
LogP-2.79
Rot. Bonds5

About [(3R,4S)-4-acetyloxy-2-[(1S)-1-acetyloxyprop-2-ynyl]-5-methoxyoxolan-3-yl] acetate;(3S,4R,5S,6S)-6-ethynyloxane-2,3,4,5-tetrol

[(3R,4S)-4-acetyloxy-2-[(1S)-1-acetyloxyprop-2-ynyl]-5-methoxyoxolan-3-yl] acetate;(3S,4R,5S,6S)-6-ethynyloxane-2,3,4,5-tetrol (PubChem CID 162172860) has the molecular formula C21H28O13 and a molecular weight of 488.44 g/mol. Its IUPAC name is [(3R,4S)-4-acetyloxy-2-[(1S)-1-acetyloxyprop-2-ynyl]-5-methoxyoxolan-3-yl] acetate;(3S,4R,5S,6S)-6-ethynyloxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name[(3R,4S)-4-acetyloxy-2-[(1S)-1-acetyloxyprop-2-ynyl]-5-methoxyoxolan-3-yl] acetate;(3S,4R,5S,6S)-6-ethynyloxane-2,3,4,5-tetrol
PubChem CID162172860
Molecular FormulaC21H28O13
Molecular Weight488.44 g/mol
Exact Mass488.15
IUPAC Name[(3R,4S)-4-acetyloxy-2-[(1S)-1-acetyloxyprop-2-ynyl]-5-methoxyoxolan-3-yl] acetate;(3S,4R,5S,6S)-6-ethynyloxane-2,3,4,5-tetrol
SMILESC#C[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O.C#C[C@H](OC(C)=O)C1OC(OC)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C14H18O8.C7H10O5/c1-6-10(19-7(2)15)11-12(20-8(3)16)13(21-9(4)17)14(18-5)22-11;1-2-3-4(8)5(9)6(10)7(11)12-3/h1,10-14H,2-5H3;1,3-11H/t10-,11?,12+,13-,14?;3-,4+,5+,6-,7?/m00/s1
InChIKeyZOAANJZRFDCFHB-FAFSADJPSA-N
XLogP-2.79
TPSA187.51 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.44
LogP ≤ 5-2.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(3R,4S)-4-acetyloxy-2-[(1S)-1-acetyloxyprop-2-ynyl]-5-methoxyoxolan-3-yl] acetate;(3S,4R,5S,6S)-6-ethynyloxane-2,3,4,5-tetrol 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

[4-acetyloxy-2-(1-acetyloxyethyl)-5-methoxyoxolan-3-yl] acetate
CID 575602
[(2S,3S,4S,5R,6S)-3,5-diacetyloxy-2-[acetyloxy(methylsulfanyl)methyl]-6-methoxyoxan-4-yl] acetate
CID 134916451
[(3S,4R)-5-[(2S)-but-3-yn-2-yl]-2-methoxy-4-methyloxolan-3-yl] acetate
CID 88673318
6-ethynyloxane-2,3,4,5-tetrol
CID 75046996
(4S,5S)-6-ethynyloxane-2,3,4,5-tetrol
CID 130466601
[(2R)-2-acetyloxy-2-[(2S,3S,4R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]ethyl] acetate
CID 22212978
[(2S)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl] acetate
CID 14216846
[(3S,5R,6R)-3,5-diacetyloxy-2,6-dimethoxyoxan-4-yl] acetate
CID 134937092
[(3S,4R,5S,6S)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-yl] acetate
CID 21307891
[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] acetate
CID 11140408
[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl] acetate
CID 54161603
[4,5-diacetyloxy-2-(1-acetyloxy-2-amino-2-oxoethyl)oxolan-3-yl] acetate
CID 539106

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-acetyloxy-2-[(1S)-1-acetyloxyprop-2-ynyl]-5-methoxyoxolan-3-yl] acetate;(3S,4R,5S,6S)-6-ethynyloxane-2,3,4,5-tetrol?
The IUPAC name of [(3R,4S)-4-acetyloxy-2-[(1S)-1-acetyloxyprop-2-ynyl]-5-methoxyoxolan-3-yl] acetate;(3S,4R,5S,6S)-6-ethynyloxane-2,3,4,5-tetrol (CID 162172860) is [(3R,4S)-4-acetyloxy-2-[(1S)-1-acetyloxyprop-2-ynyl]-5-methoxyoxolan-3-yl] acetate;(3S,4R,5S,6S)-6-ethynyloxane-2,3,4,5-tetrol.
What is the SMILES notation for [(3R,4S)-4-acetyloxy-2-[(1S)-1-acetyloxyprop-2-ynyl]-5-methoxyoxolan-3-yl] acetate;(3S,4R,5S,6S)-6-ethynyloxane-2,3,4,5-tetrol?
The canonical SMILES for [(3R,4S)-4-acetyloxy-2-[(1S)-1-acetyloxyprop-2-ynyl]-5-methoxyoxolan-3-yl] acetate;(3S,4R,5S,6S)-6-ethynyloxane-2,3,4,5-tetrol is C#C[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O.C#C[C@H](OC(C)=O)C1OC(OC)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3R,4S)-4-acetyloxy-2-[(1S)-1-acetyloxyprop-2-ynyl]-5-methoxyoxolan-3-yl] acetate;(3S,4R,5S,6S)-6-ethynyloxane-2,3,4,5-tetrol?
The InChIKey is ZOAANJZRFDCFHB-FAFSADJPSA-N. The full InChI is InChI=1S/C14H18O8.C7H10O5/c1-6-10(19-7(2)15)11-12(20-8(3)16)13(21-9(4)17)14(18-5)22-11;1-2-3-4(8)5(9)6(10)7(11)12-3/h1,10-14H,2-5H3;1,3-11H/t10-,11?,12+,13-,14?;3-,4+,5+,6-,7?/m00/s1.
What are the key properties of [(3R,4S)-4-acetyloxy-2-[(1S)-1-acetyloxyprop-2-ynyl]-5-methoxyoxolan-3-yl] acetate;(3S,4R,5S,6S)-6-ethynyloxane-2,3,4,5-tetrol?
[(3R,4S)-4-acetyloxy-2-[(1S)-1-acetyloxyprop-2-ynyl]-5-methoxyoxolan-3-yl] acetate;(3S,4R,5S,6S)-6-ethynyloxane-2,3,4,5-tetrol has a molecular weight of 488.44 g/mol, XLogP of -2.79, 5 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-acetyloxy-2-[(1S)-1-acetyloxyprop-2-ynyl]-5-methoxyoxolan-3-yl] acetate;(3S,4R,5S,6S)-6-ethynyloxane-2,3,4,5-tetrol is sourced from PubChem (CID 162172860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).