methyl (2R,3S,4S,5S)-2-dodecyl-3,4-dihydroxy-5-methoxyoxolane-2-carboxylate

C19H36O6 — CID 11360401

IUPACmethyl (2R,3S,4S,5S)-2-dodecyl-3,4-dihydroxy-5-methoxyoxolane-2-carboxylate
SMILESCCCCCCCCCCCC[C@@]1(C(=O)OC)O[C@H](OC)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H36O6/c1-4-5-6-7-8-9-10-11-12-13-14-19(18(22)24-3)16(21)15(20)17(23-2)25-19/h15-17,20-21H,4-14H2,1-3H3/t15-,16-,17-,19+/m0/s1
InChIKeyRKUVEWZPSDUGQG-LSTDLKDCSA-N
MW360.49 g/mol
LogP2.93
Rot. Bonds13

About methyl (2R,3S,4S,5S)-2-dodecyl-3,4-dihydroxy-5-methoxyoxolane-2-carboxylate

methyl (2R,3S,4S,5S)-2-dodecyl-3,4-dihydroxy-5-methoxyoxolane-2-carboxylate (PubChem CID 11360401) has the molecular formula C19H36O6 and a molecular weight of 360.49 g/mol. Its IUPAC name is methyl (2R,3S,4S,5S)-2-dodecyl-3,4-dihydroxy-5-methoxyoxolane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,4S,5S)-2-dodecyl-3,4-dihydroxy-5-methoxyoxolane-2-carboxylate
PubChem CID11360401
Molecular FormulaC19H36O6
Molecular Weight360.49 g/mol
Exact Mass360.25
IUPAC Namemethyl (2R,3S,4S,5S)-2-dodecyl-3,4-dihydroxy-5-methoxyoxolane-2-carboxylate
SMILESCCCCCCCCCCCC[C@@]1(C(=O)OC)O[C@H](OC)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H36O6/c1-4-5-6-7-8-9-10-11-12-13-14-19(18(22)24-3)16(21)15(20)17(23-2)25-19/h15-17,20-21H,4-14H2,1-3H3/t15-,16-,17-,19+/m0/s1
InChIKeyRKUVEWZPSDUGQG-LSTDLKDCSA-N
XLogP2.93
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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
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
(3R,4S,5R)-4,5-dihydroxy-3-tetradecyloxolan-2-one
CID 145965863
21-O-b-d-Glucopyranosyl-18S-hydroxydihydroprotolichesterinate
CID 139585784
Kribelloside B
CID 139589420
Kribelloside D
CID 139589422
[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2S,3S,4R)-2-[(14R)-14-hydroxypentadecyl]-4-methyl-5-oxooxolane-3-carboxylate
CID 162853204
(2S)-2-(heptadecanoyloxy)-3-{[(10S)-10-methyloctadecanoyl]oxy}propyl alpha-D-glucopyranosiduronic acid
CID 139207776
alpha-GlcADAG(18:0(10Me)/16:0)
CID 171119216
(2S,3R,4R)-2-dodecyl-3,4-dihydroxy-5-oxooxolane-2,3-dicarboxylic acid
CID 10452038
5-[5-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoic acid
CID 56776374

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4S,5S)-2-dodecyl-3,4-dihydroxy-5-methoxyoxolane-2-carboxylate?
The IUPAC name of methyl (2R,3S,4S,5S)-2-dodecyl-3,4-dihydroxy-5-methoxyoxolane-2-carboxylate (CID 11360401) is methyl (2R,3S,4S,5S)-2-dodecyl-3,4-dihydroxy-5-methoxyoxolane-2-carboxylate.
What is the SMILES notation for methyl (2R,3S,4S,5S)-2-dodecyl-3,4-dihydroxy-5-methoxyoxolane-2-carboxylate?
The canonical SMILES for methyl (2R,3S,4S,5S)-2-dodecyl-3,4-dihydroxy-5-methoxyoxolane-2-carboxylate is CCCCCCCCCCCC[C@@]1(C(=O)OC)O[C@H](OC)[C@@H](O)[C@@H]1O.
What is the InChIKey of methyl (2R,3S,4S,5S)-2-dodecyl-3,4-dihydroxy-5-methoxyoxolane-2-carboxylate?
The InChIKey is RKUVEWZPSDUGQG-LSTDLKDCSA-N. The full InChI is InChI=1S/C19H36O6/c1-4-5-6-7-8-9-10-11-12-13-14-19(18(22)24-3)16(21)15(20)17(23-2)25-19/h15-17,20-21H,4-14H2,1-3H3/t15-,16-,17-,19+/m0/s1.
What are the key properties of methyl (2R,3S,4S,5S)-2-dodecyl-3,4-dihydroxy-5-methoxyoxolane-2-carboxylate?
methyl (2R,3S,4S,5S)-2-dodecyl-3,4-dihydroxy-5-methoxyoxolane-2-carboxylate has a molecular weight of 360.49 g/mol, XLogP of 2.93, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4S,5S)-2-dodecyl-3,4-dihydroxy-5-methoxyoxolane-2-carboxylate is sourced from PubChem (CID 11360401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).