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'}

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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).