[(2R,3R,4S,5R,6S)-2-but-3-enyl-5-ethoxycarbonyloxy-4,6-dimethoxyoxan-3-yl] ethyl carbonate

C17H28O9 — CID 101247633

IUPAC[(2R,3R,4S,5R,6S)-2-but-3-enyl-5-ethoxycarbonyloxy-4,6-dimethoxyoxan-3-yl] ethyl carbonate
SMILESC=CCC[C@H]1O[C@H](OC)[C@H](OC(=O)OCC)[C@@H](OC)[C@@H]1OC(=O)OCC
InChIInChI=1S/C17H28O9/c1-6-9-10-11-12(25-16(18)22-7-2)13(20-4)14(15(21-5)24-11)26-17(19)23-8-3/h6,11-15H,1,7-10H2,2-5H3/t11-,12-,13+,14-,15+/m1/s1
InChIKeyJNOOQIBANFBFRH-QMIVOQANSA-N
MW376.40 g/mol
LogP2.42
Rot. Bonds9

About [(2R,3R,4S,5R,6S)-2-but-3-enyl-5-ethoxycarbonyloxy-4,6-dimethoxyoxan-3-yl] ethyl carbonate

[(2R,3R,4S,5R,6S)-2-but-3-enyl-5-ethoxycarbonyloxy-4,6-dimethoxyoxan-3-yl] ethyl carbonate (PubChem CID 101247633) has the molecular formula C17H28O9 and a molecular weight of 376.40 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-2-but-3-enyl-5-ethoxycarbonyloxy-4,6-dimethoxyoxan-3-yl] ethyl carbonate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-2-but-3-enyl-5-ethoxycarbonyloxy-4,6-dimethoxyoxan-3-yl] ethyl carbonate
PubChem CID101247633
Molecular FormulaC17H28O9
Molecular Weight376.40 g/mol
Exact Mass376.17
IUPAC Name[(2R,3R,4S,5R,6S)-2-but-3-enyl-5-ethoxycarbonyloxy-4,6-dimethoxyoxan-3-yl] ethyl carbonate
SMILESC=CCC[C@H]1O[C@H](OC)[C@H](OC(=O)OCC)[C@@H](OC)[C@@H]1OC(=O)OCC
InChIInChI=1S/C17H28O9/c1-6-9-10-11-12(25-16(18)22-7-2)13(20-4)14(15(21-5)24-11)26-17(19)23-8-3/h6,11-15H,1,7-10H2,2-5H3/t11-,12-,13+,14-,15+/m1/s1
InChIKeyJNOOQIBANFBFRH-QMIVOQANSA-N
XLogP2.42
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6S)-2-but-3-enyl-5-ethoxycarbonyloxy-4,6-dimethoxyoxan-3-yl] ethyl carbonate 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

ethyl [2,3,4,5-tetrakis(ethoxycarbonyloxy)-6-methoxycyclohexyl] carbonate
CID 118203008
[(2R,3S,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-prop-2-enoxycarbonyloxyoxan-4-yl] prop-2-enyl carbonate
CID 6613644
[(3S,4R,6S)-3,4,5-triacetyloxy-6-but-3-enyloxan-2-yl]methyl acetate
CID 59237831
[(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(prop-2-enoxycarbonyloxy)oxan-3-yl] benzoate
CID 6613806
[(2R,3R,4R,5S,6S)-4,5-diacetyloxy-2-butyl-6-methoxyoxan-3-yl] acetate
CID 102301482
[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-2-butyl-6-methoxyoxan-3-yl] acetate
CID 10914962
[(2S,3R,4S,5R,6R)-3-acetyloxy-5-hydroxy-2-methoxy-6-(prop-2-enoxycarbonyloxymethyl)oxan-4-yl] acetate
CID 102239278
(4,5-diacetyloxy-2-ethyl-6-methoxyoxan-3-yl) acetate
CID 54172413
[(2R,3R,4S,5S,6S)-5-acetyloxy-3,4,6-trimethoxyoxan-2-yl]methyl acetate
CID 22214452
ethyl 2-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methylsulfanyl]propanoate
CID 11144606
[(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl acetate
CID 129207028
ethyl 3-[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]propanoate
CID 139805859

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-2-but-3-enyl-5-ethoxycarbonyloxy-4,6-dimethoxyoxan-3-yl] ethyl carbonate?
The IUPAC name of [(2R,3R,4S,5R,6S)-2-but-3-enyl-5-ethoxycarbonyloxy-4,6-dimethoxyoxan-3-yl] ethyl carbonate (CID 101247633) is [(2R,3R,4S,5R,6S)-2-but-3-enyl-5-ethoxycarbonyloxy-4,6-dimethoxyoxan-3-yl] ethyl carbonate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-2-but-3-enyl-5-ethoxycarbonyloxy-4,6-dimethoxyoxan-3-yl] ethyl carbonate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-2-but-3-enyl-5-ethoxycarbonyloxy-4,6-dimethoxyoxan-3-yl] ethyl carbonate is C=CCC[C@H]1O[C@H](OC)[C@H](OC(=O)OCC)[C@@H](OC)[C@@H]1OC(=O)OCC.
What is the InChIKey of [(2R,3R,4S,5R,6S)-2-but-3-enyl-5-ethoxycarbonyloxy-4,6-dimethoxyoxan-3-yl] ethyl carbonate?
The InChIKey is JNOOQIBANFBFRH-QMIVOQANSA-N. The full InChI is InChI=1S/C17H28O9/c1-6-9-10-11-12(25-16(18)22-7-2)13(20-4)14(15(21-5)24-11)26-17(19)23-8-3/h6,11-15H,1,7-10H2,2-5H3/t11-,12-,13+,14-,15+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-2-but-3-enyl-5-ethoxycarbonyloxy-4,6-dimethoxyoxan-3-yl] ethyl carbonate?
[(2R,3R,4S,5R,6S)-2-but-3-enyl-5-ethoxycarbonyloxy-4,6-dimethoxyoxan-3-yl] ethyl carbonate has a molecular weight of 376.40 g/mol, XLogP of 2.42, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-2-but-3-enyl-5-ethoxycarbonyloxy-4,6-dimethoxyoxan-3-yl] ethyl carbonate is sourced from PubChem (CID 101247633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).