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

C20H26O12 — CID 134841409

IUPACdimethyl 2-[(3,4,5-triacetyloxy-6-prop-2-ynoxyoxan-2-yl)methyl]propanedioate
SMILESC#CCOC1OC(CC(C(=O)OC)C(=O)OC)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C20H26O12/c1-7-8-28-20-17(31-12(4)23)16(30-11(3)22)15(29-10(2)21)14(32-20)9-13(18(24)26-5)19(25)27-6/h1,13-17,20H,8-9H2,2-6H3
InChIKeyJFFNBLLUINWPNT-UHFFFAOYSA-N
MW458.42 g/mol
LogP-0.49
Rot. Bonds9

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

dimethyl 2-[(3,4,5-triacetyloxy-6-prop-2-ynoxyoxan-2-yl)methyl]propanedioate (PubChem CID 134841409) has the molecular formula C20H26O12 and a molecular weight of 458.42 g/mol. Its IUPAC name is dimethyl 2-[(3,4,5-triacetyloxy-6-prop-2-ynoxyoxan-2-yl)methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(3,4,5-triacetyloxy-6-prop-2-ynoxyoxan-2-yl)methyl]propanedioate
PubChem CID134841409
Molecular FormulaC20H26O12
Molecular Weight458.42 g/mol
Exact Mass458.14
IUPAC Namedimethyl 2-[(3,4,5-triacetyloxy-6-prop-2-ynoxyoxan-2-yl)methyl]propanedioate
SMILESC#CCOC1OC(CC(C(=O)OC)C(=O)OC)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C20H26O12/c1-7-8-28-20-17(31-12(4)23)16(30-11(3)22)15(29-10(2)21)14(32-20)9-13(18(24)26-5)19(25)27-6/h1,13-17,20H,8-9H2,2-6H3
InChIKeyJFFNBLLUINWPNT-UHFFFAOYSA-N
XLogP-0.49
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.42
LogP ≤ 5-0.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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-prop-2-ynoxyoxan-2-yl)methyl]propanedioate?
The IUPAC name of dimethyl 2-[(3,4,5-triacetyloxy-6-prop-2-ynoxyoxan-2-yl)methyl]propanedioate (CID 134841409) is dimethyl 2-[(3,4,5-triacetyloxy-6-prop-2-ynoxyoxan-2-yl)methyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(3,4,5-triacetyloxy-6-prop-2-ynoxyoxan-2-yl)methyl]propanedioate?
The canonical SMILES for dimethyl 2-[(3,4,5-triacetyloxy-6-prop-2-ynoxyoxan-2-yl)methyl]propanedioate is C#CCOC1OC(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-prop-2-ynoxyoxan-2-yl)methyl]propanedioate?
The InChIKey is JFFNBLLUINWPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O12/c1-7-8-28-20-17(31-12(4)23)16(30-11(3)22)15(29-10(2)21)14(32-20)9-13(18(24)26-5)19(25)27-6/h1,13-17,20H,8-9H2,2-6H3.
What are the key properties of dimethyl 2-[(3,4,5-triacetyloxy-6-prop-2-ynoxyoxan-2-yl)methyl]propanedioate?
dimethyl 2-[(3,4,5-triacetyloxy-6-prop-2-ynoxyoxan-2-yl)methyl]propanedioate has a molecular weight of 458.42 g/mol, XLogP of -0.49, 9 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-prop-2-ynoxyoxan-2-yl)methyl]propanedioate is sourced from PubChem (CID 134841409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).