[(2R)-5-oxooxolan-2-yl]methyl 9,10,12,13-tetrahydroxyoctadecanoate

C23H42O8 — CID 139634821

IUPAC[(2R)-5-oxooxolan-2-yl]methyl 9,10,12,13-tetrahydroxyoctadecanoate
SMILESCCCCCC(O)C(O)CC(O)C(O)CCCCCCCC(=O)OC[C@H]1CCC(=O)O1
InChIInChI=1S/C23H42O8/c1-2-3-7-10-18(24)20(26)15-21(27)19(25)11-8-5-4-6-9-12-22(28)30-16-17-13-14-23(29)31-17/h17-21,24-27H,2-16H2,1H3/t17-,18?,19?,20?,21?/m1/s1
InChIKeyMXEKZTCSIYRGPP-QPCUUSJWSA-N
MW446.58 g/mol
LogP2.38
Rot. Bonds18

About [(2R)-5-oxooxolan-2-yl]methyl 9,10,12,13-tetrahydroxyoctadecanoate

[(2R)-5-oxooxolan-2-yl]methyl 9,10,12,13-tetrahydroxyoctadecanoate (PubChem CID 139634821) has the molecular formula C23H42O8 and a molecular weight of 446.58 g/mol. Its IUPAC name is [(2R)-5-oxooxolan-2-yl]methyl 9,10,12,13-tetrahydroxyoctadecanoate.

Molecular Properties

Compound Name[(2R)-5-oxooxolan-2-yl]methyl 9,10,12,13-tetrahydroxyoctadecanoate
PubChem CID139634821
Molecular FormulaC23H42O8
Molecular Weight446.58 g/mol
Exact Mass446.29
IUPAC Name[(2R)-5-oxooxolan-2-yl]methyl 9,10,12,13-tetrahydroxyoctadecanoate
SMILESCCCCCC(O)C(O)CC(O)C(O)CCCCCCCC(=O)OC[C@H]1CCC(=O)O1
InChIInChI=1S/C23H42O8/c1-2-3-7-10-18(24)20(26)15-21(27)19(25)11-8-5-4-6-9-12-22(28)30-16-17-13-14-23(29)31-17/h17-21,24-27H,2-16H2,1H3/t17-,18?,19?,20?,21?/m1/s1
InChIKeyMXEKZTCSIYRGPP-QPCUUSJWSA-N
XLogP2.38
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(4S)-2-oxo-1,3-dioxolan-4-yl]methyl dodecanoate
CID 10334978
[(2R)-4-oxooxetan-2-yl]methyl butanoate
CID 131862213
18-O-(3-butanoyloxy-2-pentanoyloxypropyl) 1-O-[(5,22-dioxo-1,4-dioxacyclodocos-2-yl)methyl] octadecanedioate
CID 90397296
[(1S)-2-hydroxy-1-[(2R)-5-oxooxolan-2-yl]ethyl] tetradecanoate
CID 10522262
methyl (12R,13S)-12,13-dihydroxyoctadecanoate
CID 101047817
(5S)-5-tridecyloxolan-2-one
CID 11065462
5-octyloxolan-2-one
CID 16821
(5S)-5-pentacosyloxolan-2-one
CID 11102176
(5R)-5-[(1S)-1-hydroxypentadecyl]oxolan-2-one
CID 139039707
ethyl 3-[(2R)-5-oxooxolan-2-yl]propanoate
CID 13482645
(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl decanoate
CID 142645253
methyl (12R)-9,10,12-trihydroxyoctadecanoate
CID 164820863

Frequently Asked Questions

What is the IUPAC name of [(2R)-5-oxooxolan-2-yl]methyl 9,10,12,13-tetrahydroxyoctadecanoate?
The IUPAC name of [(2R)-5-oxooxolan-2-yl]methyl 9,10,12,13-tetrahydroxyoctadecanoate (CID 139634821) is [(2R)-5-oxooxolan-2-yl]methyl 9,10,12,13-tetrahydroxyoctadecanoate.
What is the SMILES notation for [(2R)-5-oxooxolan-2-yl]methyl 9,10,12,13-tetrahydroxyoctadecanoate?
The canonical SMILES for [(2R)-5-oxooxolan-2-yl]methyl 9,10,12,13-tetrahydroxyoctadecanoate is CCCCCC(O)C(O)CC(O)C(O)CCCCCCCC(=O)OC[C@H]1CCC(=O)O1.
What is the InChIKey of [(2R)-5-oxooxolan-2-yl]methyl 9,10,12,13-tetrahydroxyoctadecanoate?
The InChIKey is MXEKZTCSIYRGPP-QPCUUSJWSA-N. The full InChI is InChI=1S/C23H42O8/c1-2-3-7-10-18(24)20(26)15-21(27)19(25)11-8-5-4-6-9-12-22(28)30-16-17-13-14-23(29)31-17/h17-21,24-27H,2-16H2,1H3/t17-,18?,19?,20?,21?/m1/s1.
What are the key properties of [(2R)-5-oxooxolan-2-yl]methyl 9,10,12,13-tetrahydroxyoctadecanoate?
[(2R)-5-oxooxolan-2-yl]methyl 9,10,12,13-tetrahydroxyoctadecanoate has a molecular weight of 446.58 g/mol, XLogP of 2.38, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-5-oxooxolan-2-yl]methyl 9,10,12,13-tetrahydroxyoctadecanoate is sourced from PubChem (CID 139634821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).