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

C21H38O8 — CID 11212259

IUPACdimethyl (2R,3S,4S,5S)-2-dodecyl-3,4-dihydroxy-5-methoxyoxolane-2,3-dicarboxylate
SMILESCCCCCCCCCCCC[C@@]1(C(=O)OC)O[C@H](OC)[C@@H](O)[C@@]1(O)C(=O)OC
InChIInChI=1S/C21H38O8/c1-5-6-7-8-9-10-11-12-13-14-15-20(18(23)27-3)21(25,19(24)28-4)16(22)17(26-2)29-20/h16-17,22,25H,5-15H2,1-4H3/t16-,17+,20+,21-/m1/s1
InChIKeyVNHNIYGDWUVHRN-SQBLYHGDSA-N
MW418.53 g/mol
LogP2.48
Rot. Bonds14

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

dimethyl (2R,3S,4S,5S)-2-dodecyl-3,4-dihydroxy-5-methoxyoxolane-2,3-dicarboxylate (PubChem CID 11212259) has the molecular formula C21H38O8 and a molecular weight of 418.53 g/mol. Its IUPAC name is dimethyl (2R,3S,4S,5S)-2-dodecyl-3,4-dihydroxy-5-methoxyoxolane-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,3S,4S,5S)-2-dodecyl-3,4-dihydroxy-5-methoxyoxolane-2,3-dicarboxylate
PubChem CID11212259
Molecular FormulaC21H38O8
Molecular Weight418.53 g/mol
Exact Mass418.26
IUPAC Namedimethyl (2R,3S,4S,5S)-2-dodecyl-3,4-dihydroxy-5-methoxyoxolane-2,3-dicarboxylate
SMILESCCCCCCCCCCCC[C@@]1(C(=O)OC)O[C@H](OC)[C@@H](O)[C@@]1(O)C(=O)OC
InChIInChI=1S/C21H38O8/c1-5-6-7-8-9-10-11-12-13-14-15-20(18(23)27-3)21(25,19(24)28-4)16(22)17(26-2)29-20/h16-17,22,25H,5-15H2,1-4H3/t16-,17+,20+,21-/m1/s1
InChIKeyVNHNIYGDWUVHRN-SQBLYHGDSA-N
XLogP2.48
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dimethyl (2R,3S,4S,5S)-2-dodecyl-3,4-dihydroxy-5-methoxyoxolane-2,3-dicarboxylate with MolForge

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Related Compounds

[(2R)-2-[(5S,8R)-6,9-dioxo-2-propan-2-yloxy-1,7-dioxaspiro[4.4]nonan-8-yl]-2-hydroxyethyl] hexadecanoate
CID 10481524
(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
Hexadecanoic acid (R)-2-((4aS,7R,7aR)-2,4a-dihydroxy-7a-methoxy-5-oxo-hexahydro-furo[3,4-b]pyran-7-yl)-2-hydroxy-ethyl ester
CID 10345949
Gobienine A
CID 101204277
Gobienine B
CID 101204278
Cinatrin D
CID 122372552
18-O-b-d-Glucopyranosyl-18R-hydroxydihydroalloprotolichesterinate21-O-a-l-rhamnopyranoside
CID 139583677
21-O-b-d-Glucopyranosyl-18S-hydroxydihydroprotolichesterinate
CID 139585784
18-O-b-d-Glucopyranosyl-18S-hydroxyneodihydroprotolichesterinate21-O-b-d-glucopyranoside
CID 139586068
18-O-b-d-Xylopyranosyl-18S-hydroxydihydroprotolichesterinate21-O-b-d-glucopyranoside
CID 139587660
Kribelloside B
CID 139589420

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,3S,4S,5S)-2-dodecyl-3,4-dihydroxy-5-methoxyoxolane-2,3-dicarboxylate?
The IUPAC name of dimethyl (2R,3S,4S,5S)-2-dodecyl-3,4-dihydroxy-5-methoxyoxolane-2,3-dicarboxylate (CID 11212259) is dimethyl (2R,3S,4S,5S)-2-dodecyl-3,4-dihydroxy-5-methoxyoxolane-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (2R,3S,4S,5S)-2-dodecyl-3,4-dihydroxy-5-methoxyoxolane-2,3-dicarboxylate?
The canonical SMILES for dimethyl (2R,3S,4S,5S)-2-dodecyl-3,4-dihydroxy-5-methoxyoxolane-2,3-dicarboxylate is CCCCCCCCCCCC[C@@]1(C(=O)OC)O[C@H](OC)[C@@H](O)[C@@]1(O)C(=O)OC.
What is the InChIKey of dimethyl (2R,3S,4S,5S)-2-dodecyl-3,4-dihydroxy-5-methoxyoxolane-2,3-dicarboxylate?
The InChIKey is VNHNIYGDWUVHRN-SQBLYHGDSA-N. The full InChI is InChI=1S/C21H38O8/c1-5-6-7-8-9-10-11-12-13-14-15-20(18(23)27-3)21(25,19(24)28-4)16(22)17(26-2)29-20/h16-17,22,25H,5-15H2,1-4H3/t16-,17+,20+,21-/m1/s1.
What are the key properties of dimethyl (2R,3S,4S,5S)-2-dodecyl-3,4-dihydroxy-5-methoxyoxolane-2,3-dicarboxylate?
dimethyl (2R,3S,4S,5S)-2-dodecyl-3,4-dihydroxy-5-methoxyoxolane-2,3-dicarboxylate has a molecular weight of 418.53 g/mol, XLogP of 2.48, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,3S,4S,5S)-2-dodecyl-3,4-dihydroxy-5-methoxyoxolane-2,3-dicarboxylate is sourced from PubChem (CID 11212259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).