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

C20H34O8 — CID 11258157

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

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

dimethyl (2R,3S,4S)-2-dodecyl-3,4-dihydroxy-5-oxooxolane-2,3-dicarboxylate (PubChem CID 11258157) has the molecular formula C20H34O8 and a molecular weight of 402.48 g/mol. Its IUPAC name is dimethyl (2R,3S,4S)-2-dodecyl-3,4-dihydroxy-5-oxooxolane-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,3S,4S)-2-dodecyl-3,4-dihydroxy-5-oxooxolane-2,3-dicarboxylate
PubChem CID11258157
Molecular FormulaC20H34O8
Molecular Weight402.48 g/mol
Exact Mass402.23
IUPAC Namedimethyl (2R,3S,4S)-2-dodecyl-3,4-dihydroxy-5-oxooxolane-2,3-dicarboxylate
SMILESCCCCCCCCCCCC[C@@]1(C(=O)OC)OC(=O)[C@@H](O)[C@@]1(O)C(=O)OC
InChIInChI=1S/C20H34O8/c1-4-5-6-7-8-9-10-11-12-13-14-19(17(23)26-2)20(25,18(24)27-3)15(21)16(22)28-19/h15,21,25H,4-14H2,1-3H3/t15-,19+,20-/m1/s1
InChIKeyBFUVAPHBPBKRRA-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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Related Compounds

methyl (2S)-2-tetradecylthiirane-2-carboxylate
CID 129387696
4-hydroxy-4-pentyl-1,3-dioxetan-2-one
CID 142638506
5-hexyl-5-hydroxy-4-methoxyfuran-2-one
CID 11435840
(4R,5R)-3-decylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one
CID 162991819
(4R,5S)-4-hydroxy-5-methoxy-5-methyl-3-tetradecylideneoxolan-2-one
CID 162986154
(4R,5S)-3-decylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one
CID 162991818
dimethyl (1R,3R,4S)-4-hydroxy-1,3-dimethyl-4-octylcyclopentane-1,3-dicarboxylate
CID 101061689
methyl 2-[(1-heptadecylcyclopropyl)methyl]oxirane-2-carboxylate
CID 19956456
(3R)-3-methyl-3-pentadecyloxiran-2-one
CID 140973350
methyl (3S,4R,5R)-3-chloro-4-ethenyl-5-octyl-2-oxooxolane-3-carboxylate
CID 10990735
methyl (E)-3-[(2S,3S,4Z)-3-hydroxy-2-(hydroxymethyl)-5-oxo-4-tetradecylideneoxolan-2-yl]prop-2-enoate
CID 11025986
methyl 2-hexylpyrrolidine-2-carboxylate
CID 123305776

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,3S,4S)-2-dodecyl-3,4-dihydroxy-5-oxooxolane-2,3-dicarboxylate?
The IUPAC name of dimethyl (2R,3S,4S)-2-dodecyl-3,4-dihydroxy-5-oxooxolane-2,3-dicarboxylate (CID 11258157) is dimethyl (2R,3S,4S)-2-dodecyl-3,4-dihydroxy-5-oxooxolane-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (2R,3S,4S)-2-dodecyl-3,4-dihydroxy-5-oxooxolane-2,3-dicarboxylate?
The canonical SMILES for dimethyl (2R,3S,4S)-2-dodecyl-3,4-dihydroxy-5-oxooxolane-2,3-dicarboxylate is CCCCCCCCCCCC[C@@]1(C(=O)OC)OC(=O)[C@@H](O)[C@@]1(O)C(=O)OC.
What is the InChIKey of dimethyl (2R,3S,4S)-2-dodecyl-3,4-dihydroxy-5-oxooxolane-2,3-dicarboxylate?
The InChIKey is BFUVAPHBPBKRRA-UIAACRFSSA-N. The full InChI is InChI=1S/C20H34O8/c1-4-5-6-7-8-9-10-11-12-13-14-19(17(23)26-2)20(25,18(24)27-3)15(21)16(22)28-19/h15,21,25H,4-14H2,1-3H3/t15-,19+,20-/m1/s1.
What are the key properties of dimethyl (2R,3S,4S)-2-dodecyl-3,4-dihydroxy-5-oxooxolane-2,3-dicarboxylate?
dimethyl (2R,3S,4S)-2-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 (2R,3S,4S)-2-dodecyl-3,4-dihydroxy-5-oxooxolane-2,3-dicarboxylate is sourced from PubChem (CID 11258157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).