dimethyl 2-[(3,4,5-triacetyloxy-6-but-3-ynoxyoxan-2-yl)methyl]propanedioate

C21H28O12 — CID 134841411

IUPACdimethyl 2-[(3,4,5-triacetyloxy-6-but-3-ynoxyoxan-2-yl)methyl]propanedioate
SMILESC#CCCOC1OC(CC(C(=O)OC)C(=O)OC)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C21H28O12/c1-7-8-9-29-21-18(32-13(4)24)17(31-12(3)23)16(30-11(2)22)15(33-21)10-14(19(25)27-5)20(26)28-6/h1,14-18,21H,8-10H2,2-6H3
InChIKeyGCOHLMXSVIIDBH-UHFFFAOYSA-N
MW472.44 g/mol
LogP-0.10
Rot. Bonds10

About dimethyl 2-[(3,4,5-triacetyloxy-6-but-3-ynoxyoxan-2-yl)methyl]propanedioate

dimethyl 2-[(3,4,5-triacetyloxy-6-but-3-ynoxyoxan-2-yl)methyl]propanedioate (PubChem CID 134841411) has the molecular formula C21H28O12 and a molecular weight of 472.44 g/mol. Its IUPAC name is dimethyl 2-[(3,4,5-triacetyloxy-6-but-3-ynoxyoxan-2-yl)methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(3,4,5-triacetyloxy-6-but-3-ynoxyoxan-2-yl)methyl]propanedioate
PubChem CID134841411
Molecular FormulaC21H28O12
Molecular Weight472.44 g/mol
Exact Mass472.16
IUPAC Namedimethyl 2-[(3,4,5-triacetyloxy-6-but-3-ynoxyoxan-2-yl)methyl]propanedioate
SMILESC#CCCOC1OC(CC(C(=O)OC)C(=O)OC)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C21H28O12/c1-7-8-9-29-21-18(32-13(4)24)17(31-12(3)23)16(30-11(2)22)15(33-21)10-14(19(25)27-5)20(26)28-6/h1,14-18,21H,8-10H2,2-6H3
InChIKeyGCOHLMXSVIIDBH-UHFFFAOYSA-N
XLogP-0.10
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.44
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze dimethyl 2-[(3,4,5-triacetyloxy-6-but-3-ynoxyoxan-2-yl)methyl]propanedioate with MolForge

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Related Compounds

dimethyl 2-[(2S,3S,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 10938979
dimethyl 2-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 11059138
dimethyl 2-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 101187464
(2s,4As,13as)-2,3,3-trimethoxyoctahydro-2h-pyrano[2,3-c]oxacycloundecine-5,11(3h,6h)-dione
CID 129758403
dimethyl 2-[(2R,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 134833645
dimethyl 2-[(2S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 134833757
Dimethyl 2-[(3,4,5-triacetyloxy-6-prop-2-ynoxyoxan-2-yl)methyl]propanedioate
CID 134841409
diethyl 2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanedioate
CID 134931792
dipropan-2-yl 2-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 134937951
6-[Bis(ethoxycarbonyl)methyl]-6-deoxy-1,2;3,4-di-O-isopropylidene-D-galactopyranose
CID 139080252
[(3S,4R,5S)-4,5,6-triacetyloxy-2-(3-methyl-2-oxobutyl)oxan-3-yl] acetate
CID 57954481
2-[[(3R,4S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]propanedioic acid
CID 58253139

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(3,4,5-triacetyloxy-6-but-3-ynoxyoxan-2-yl)methyl]propanedioate?
The IUPAC name of dimethyl 2-[(3,4,5-triacetyloxy-6-but-3-ynoxyoxan-2-yl)methyl]propanedioate (CID 134841411) is dimethyl 2-[(3,4,5-triacetyloxy-6-but-3-ynoxyoxan-2-yl)methyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(3,4,5-triacetyloxy-6-but-3-ynoxyoxan-2-yl)methyl]propanedioate?
The canonical SMILES for dimethyl 2-[(3,4,5-triacetyloxy-6-but-3-ynoxyoxan-2-yl)methyl]propanedioate is C#CCCOC1OC(CC(C(=O)OC)C(=O)OC)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of dimethyl 2-[(3,4,5-triacetyloxy-6-but-3-ynoxyoxan-2-yl)methyl]propanedioate?
The InChIKey is GCOHLMXSVIIDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O12/c1-7-8-9-29-21-18(32-13(4)24)17(31-12(3)23)16(30-11(2)22)15(33-21)10-14(19(25)27-5)20(26)28-6/h1,14-18,21H,8-10H2,2-6H3.
What are the key properties of dimethyl 2-[(3,4,5-triacetyloxy-6-but-3-ynoxyoxan-2-yl)methyl]propanedioate?
dimethyl 2-[(3,4,5-triacetyloxy-6-but-3-ynoxyoxan-2-yl)methyl]propanedioate has a molecular weight of 472.44 g/mol, XLogP of -0.10, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(3,4,5-triacetyloxy-6-but-3-ynoxyoxan-2-yl)methyl]propanedioate is sourced from PubChem (CID 134841411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).