dimethyl (2S,3S,4R)-4-dodecyl-3,4-dihydroxy-5-oxooxolane-2,3-dicarboxylate

C20H34O8 — CID 46224011

IUPACdimethyl (2S,3S,4R)-4-dodecyl-3,4-dihydroxy-5-oxooxolane-2,3-dicarboxylate
SMILESCCCCCCCCCCCC[C@]1(O)C(=O)O[C@H](C(=O)OC)[C@@]1(O)C(=O)OC
InChIInChI=1S/C20H34O8/c1-4-5-6-7-8-9-10-11-12-13-14-19(24)17(22)28-15(16(21)26-2)20(19,25)18(23)27-3/h15,24-25H,4-14H2,1-3H3/t15-,19+,20-/m1/s1
InChIKeyIZCRYEMHTCVUBK-UIAACRFSSA-N
MW402.48 g/mol
LogP2.03
Rot. Bonds13

About dimethyl (2S,3S,4R)-4-dodecyl-3,4-dihydroxy-5-oxooxolane-2,3-dicarboxylate

dimethyl (2S,3S,4R)-4-dodecyl-3,4-dihydroxy-5-oxooxolane-2,3-dicarboxylate (PubChem CID 46224011) has the molecular formula C20H34O8 and a molecular weight of 402.48 g/mol. Its IUPAC name is dimethyl (2S,3S,4R)-4-dodecyl-3,4-dihydroxy-5-oxooxolane-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,3S,4R)-4-dodecyl-3,4-dihydroxy-5-oxooxolane-2,3-dicarboxylate
PubChem CID46224011
Molecular FormulaC20H34O8
Molecular Weight402.48 g/mol
Exact Mass402.23
IUPAC Namedimethyl (2S,3S,4R)-4-dodecyl-3,4-dihydroxy-5-oxooxolane-2,3-dicarboxylate
SMILESCCCCCCCCCCCC[C@]1(O)C(=O)O[C@H](C(=O)OC)[C@@]1(O)C(=O)OC
InChIInChI=1S/C20H34O8/c1-4-5-6-7-8-9-10-11-12-13-14-19(24)17(22)28-15(16(21)26-2)20(19,25)18(23)27-3/h15,24-25H,4-14H2,1-3H3/t15-,19+,20-/m1/s1
InChIKeyIZCRYEMHTCVUBK-UIAACRFSSA-N
XLogP2.03
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,3S,4R)-4-dodecyl-3,4-dihydroxy-5-oxooxolane-2,3-dicarboxylate?
The IUPAC name of dimethyl (2S,3S,4R)-4-dodecyl-3,4-dihydroxy-5-oxooxolane-2,3-dicarboxylate (CID 46224011) is dimethyl (2S,3S,4R)-4-dodecyl-3,4-dihydroxy-5-oxooxolane-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (2S,3S,4R)-4-dodecyl-3,4-dihydroxy-5-oxooxolane-2,3-dicarboxylate?
The canonical SMILES for dimethyl (2S,3S,4R)-4-dodecyl-3,4-dihydroxy-5-oxooxolane-2,3-dicarboxylate is CCCCCCCCCCCC[C@]1(O)C(=O)O[C@H](C(=O)OC)[C@@]1(O)C(=O)OC.
What is the InChIKey of dimethyl (2S,3S,4R)-4-dodecyl-3,4-dihydroxy-5-oxooxolane-2,3-dicarboxylate?
The InChIKey is IZCRYEMHTCVUBK-UIAACRFSSA-N. The full InChI is InChI=1S/C20H34O8/c1-4-5-6-7-8-9-10-11-12-13-14-19(24)17(22)28-15(16(21)26-2)20(19,25)18(23)27-3/h15,24-25H,4-14H2,1-3H3/t15-,19+,20-/m1/s1.
What are the key properties of dimethyl (2S,3S,4R)-4-dodecyl-3,4-dihydroxy-5-oxooxolane-2,3-dicarboxylate?
dimethyl (2S,3S,4R)-4-dodecyl-3,4-dihydroxy-5-oxooxolane-2,3-dicarboxylate has a molecular weight of 402.48 g/mol, XLogP of 2.03, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,3S,4R)-4-dodecyl-3,4-dihydroxy-5-oxooxolane-2,3-dicarboxylate is sourced from PubChem (CID 46224011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).