(5R)-5-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]oxolan-2-one

C21H38O4 — CID 10991858

IUPAC(5R)-5-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]oxolan-2-one
SMILESCCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CCC(=O)O2)O1
InChIInChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-17(22)18-13-14-19(24-18)20-15-16-21(23)25-20/h17-20,22H,2-16H2,1H3/t17-,18-,19-,20-/m1/s1
InChIKeyRMIZIDDWTWGDBZ-UAFMIMERSA-N
MW354.53 g/mol
LogP4.91
Rot. Bonds13

About (5R)-5-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]oxolan-2-one

(5R)-5-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]oxolan-2-one (PubChem CID 10991858) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is (5R)-5-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]oxolan-2-one.

Molecular Properties

Compound Name(5R)-5-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]oxolan-2-one
PubChem CID10991858
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name(5R)-5-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]oxolan-2-one
SMILESCCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CCC(=O)O2)O1
InChIInChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-17(22)18-13-14-19(24-18)20-15-16-21(23)25-20/h17-20,22H,2-16H2,1H3/t17-,18-,19-,20-/m1/s1
InChIKeyRMIZIDDWTWGDBZ-UAFMIMERSA-N
XLogP4.91
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.53
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Sorbitan monooctadecanoate
CID 16218600
Polyoxyethylene sorbitan monostearate
CID 22833389
Sorbitan monododecanoate
CID 11046239
Span 40
CID 16212480
2,3-Dihydroxypropyl 5-hydroxydodecanoate
CID 175553
2,3-Dihydroxypropyl 5-hydroxydecanoate
CID 5463954
Sorbitan trioctadecanoate
CID 15181202
annonacin-A-one
CID 128014
Sorbitan, dioctadecanoate
CID 169781
Sorbitan monocaprylate
CID 90474014
[2-(3,4-Dihydroxyoxolan-2-yl)-2-hydroxyethyl] dodecanoate
CID 347468
Muricatacin
CID 3035657

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]oxolan-2-one?
The IUPAC name of (5R)-5-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]oxolan-2-one (CID 10991858) is (5R)-5-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]oxolan-2-one.
What is the SMILES notation for (5R)-5-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]oxolan-2-one?
The canonical SMILES for (5R)-5-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]oxolan-2-one is CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CCC(=O)O2)O1.
What is the InChIKey of (5R)-5-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]oxolan-2-one?
The InChIKey is RMIZIDDWTWGDBZ-UAFMIMERSA-N. The full InChI is InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-17(22)18-13-14-19(24-18)20-15-16-21(23)25-20/h17-20,22H,2-16H2,1H3/t17-,18-,19-,20-/m1/s1.
What are the key properties of (5R)-5-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]oxolan-2-one?
(5R)-5-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]oxolan-2-one has a molecular weight of 354.53 g/mol, XLogP of 4.91, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]oxolan-2-one is sourced from PubChem (CID 10991858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).