dimethyl 2-[(2S,3S,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate

C18H26O12 — CID 10938979

IUPACdimethyl 2-[(2S,3S,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H]1[C@@H](OC)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H26O12/c1-8(19)27-7-11-14(28-9(2)20)15(29-10(3)21)12(18(26-6)30-11)13(16(22)24-4)17(23)25-5/h11-15,18H,7H2,1-6H3/t11-,12+,14-,15-,18+/m1/s1
InChIKeyDGHSPRYAFRRPTM-BXPDPKNNSA-N
MW434.39 g/mol
LogP-0.64
Rot. Bonds8

About dimethyl 2-[(2S,3S,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate

dimethyl 2-[(2S,3S,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate (PubChem CID 10938979) has the molecular formula C18H26O12 and a molecular weight of 434.39 g/mol. Its IUPAC name is dimethyl 2-[(2S,3S,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2S,3S,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
PubChem CID10938979
Molecular FormulaC18H26O12
Molecular Weight434.39 g/mol
Exact Mass434.14
IUPAC Namedimethyl 2-[(2S,3S,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H]1[C@@H](OC)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H26O12/c1-8(19)27-7-11-14(28-9(2)20)15(29-10(3)21)12(18(26-6)30-11)13(16(22)24-4)17(23)25-5/h11-15,18H,7H2,1-6H3/t11-,12+,14-,15-,18+/m1/s1
InChIKeyDGHSPRYAFRRPTM-BXPDPKNNSA-N
XLogP-0.64
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.39
LogP ≤ 5-0.64
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'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2S,3S,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate?
The IUPAC name of dimethyl 2-[(2S,3S,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate (CID 10938979) is dimethyl 2-[(2S,3S,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(2S,3S,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(2S,3S,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate is COC(=O)C(C(=O)OC)[C@@H]1[C@@H](OC)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of dimethyl 2-[(2S,3S,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate?
The InChIKey is DGHSPRYAFRRPTM-BXPDPKNNSA-N. The full InChI is InChI=1S/C18H26O12/c1-8(19)27-7-11-14(28-9(2)20)15(29-10(3)21)12(18(26-6)30-11)13(16(22)24-4)17(23)25-5/h11-15,18H,7H2,1-6H3/t11-,12+,14-,15-,18+/m1/s1.
What are the key properties of dimethyl 2-[(2S,3S,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate?
dimethyl 2-[(2S,3S,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate has a molecular weight of 434.39 g/mol, XLogP of -0.64, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2S,3S,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate is sourced from PubChem (CID 10938979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).