dimethyl (2R,3R,4R,5R)-2-dodecyl-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2,3-dicarboxylate

C21H38O8 — CID 135020848

IUPACdimethyl (2R,3R,4R,5R)-2-dodecyl-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2,3-dicarboxylate
SMILESCCCCCCCCCCCC[C@@]1(C(=O)OC)O[C@H](CO)[C@@H](O)[C@]1(O)C(=O)OC
InChIInChI=1S/C21H38O8/c1-4-5-6-7-8-9-10-11-12-13-14-20(18(24)27-2)21(26,19(25)28-3)17(23)16(15-22)29-20/h16-17,22-23,26H,4-15H2,1-3H3/t16-,17-,20+,21+/m1/s1
InChIKeyXMORIMQROGLCSC-JYWFKMLOSA-N
MW418.53 g/mol
LogP1.87
Rot. Bonds14

About dimethyl (2R,3R,4R,5R)-2-dodecyl-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2,3-dicarboxylate

dimethyl (2R,3R,4R,5R)-2-dodecyl-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2,3-dicarboxylate (PubChem CID 135020848) has the molecular formula C21H38O8 and a molecular weight of 418.53 g/mol. Its IUPAC name is dimethyl (2R,3R,4R,5R)-2-dodecyl-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,3R,4R,5R)-2-dodecyl-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2,3-dicarboxylate
PubChem CID135020848
Molecular FormulaC21H38O8
Molecular Weight418.53 g/mol
Exact Mass418.26
IUPAC Namedimethyl (2R,3R,4R,5R)-2-dodecyl-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2,3-dicarboxylate
SMILESCCCCCCCCCCCC[C@@]1(C(=O)OC)O[C@H](CO)[C@@H](O)[C@]1(O)C(=O)OC
InChIInChI=1S/C21H38O8/c1-4-5-6-7-8-9-10-11-12-13-14-20(18(24)27-2)21(26,19(25)28-3)17(23)16(15-22)29-20/h16-17,22-23,26H,4-15H2,1-3H3/t16-,17-,20+,21+/m1/s1
InChIKeyXMORIMQROGLCSC-JYWFKMLOSA-N
XLogP1.87
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 46876872
(S)-3,4-Dihydroxy-5-methyl-3-{(2R,8S,13S)-2,8,13-trihydroxy-13-[(2S,5S)-5-((S)-1-hydroxy-tridecyl)-tetrahydro-furan-2-yl]-tridecyl}-dihydro-furan-2-one
CID 44353625
(3R,4R,5R)-3-[(2R)-9-[(2R,5S)-5-[(1S,4S)-1,4-dihydroxy-4-[(2S,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]-2-hydroxynonyl]-3,4-dihydroxy-5-methyloxolan-2-one
CID 46876833
[(2R)-2-[(5S,8R)-6,9-dioxo-2-propan-2-yloxy-1,7-dioxaspiro[4.4]nonan-8-yl]-2-hydroxyethyl] hexadecanoate
CID 10481524
6-O-Palmitoyl-L-ascorbate
CID 44588046
Spiculisporic acid C
CID 162923866
(2R,3S,4S)-2-dodecyl-3,4-dihydroxy-5-oxooxolane-2,3-dicarboxylic acid
CID 11451615
(1S,3S,4S,5R,6R,7R)-6-((4R,6S)-4,6-Dimethyl-octanoyloxy)-4,7-dihydroxy-1-(3-oxo-butyl)-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 44318804
(3S,3aR,6R,6aS)-6-Hydroxymethyl-3-undecyl-tetrahydro-furo[3,4-b]furan-2,4-dione
CID 44276098

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,3R,4R,5R)-2-dodecyl-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2,3-dicarboxylate?
The IUPAC name of dimethyl (2R,3R,4R,5R)-2-dodecyl-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2,3-dicarboxylate (CID 135020848) is dimethyl (2R,3R,4R,5R)-2-dodecyl-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (2R,3R,4R,5R)-2-dodecyl-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2,3-dicarboxylate?
The canonical SMILES for dimethyl (2R,3R,4R,5R)-2-dodecyl-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2,3-dicarboxylate is CCCCCCCCCCCC[C@@]1(C(=O)OC)O[C@H](CO)[C@@H](O)[C@]1(O)C(=O)OC.
What is the InChIKey of dimethyl (2R,3R,4R,5R)-2-dodecyl-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2,3-dicarboxylate?
The InChIKey is XMORIMQROGLCSC-JYWFKMLOSA-N. The full InChI is InChI=1S/C21H38O8/c1-4-5-6-7-8-9-10-11-12-13-14-20(18(24)27-2)21(26,19(25)28-3)17(23)16(15-22)29-20/h16-17,22-23,26H,4-15H2,1-3H3/t16-,17-,20+,21+/m1/s1.
What are the key properties of dimethyl (2R,3R,4R,5R)-2-dodecyl-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2,3-dicarboxylate?
dimethyl (2R,3R,4R,5R)-2-dodecyl-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2,3-dicarboxylate has a molecular weight of 418.53 g/mol, XLogP of 1.87, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,3R,4R,5R)-2-dodecyl-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2,3-dicarboxylate is sourced from PubChem (CID 135020848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).