(1S)-1-[(2S,5R)-5-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecan-1-ol

C30H58O4 — CID 11533144

IUPAC(1S)-1-[(2S,5R)-5-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecan-1-ol
SMILESCCCCCCCCCC[C@@H](O)[C@H]1CC[C@@H]([C@H]2CC[C@@H]([C@@H](O)CCCCCCCCCC)O2)O1
InChIInChI=1S/C30H58O4/c1-3-5-7-9-11-13-15-17-19-25(31)27-21-23-29(33-27)30-24-22-28(34-30)26(32)20-18-16-14-12-10-8-6-4-2/h25-32H,3-24H2,1-2H3/t25-,26+,27-,28+,29+,30-
InChIKeyAUCMVFPGZUARCL-WUOBPNQWSA-N
MW482.79 g/mol
LogP7.86
Rot. Bonds21

About (1S)-1-[(2S,5R)-5-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecan-1-ol

(1S)-1-[(2S,5R)-5-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecan-1-ol (PubChem CID 11533144) has the molecular formula C30H58O4 and a molecular weight of 482.79 g/mol. Its IUPAC name is (1S)-1-[(2S,5R)-5-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecan-1-ol.

Molecular Properties

Compound Name(1S)-1-[(2S,5R)-5-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecan-1-ol
PubChem CID11533144
Molecular FormulaC30H58O4
Molecular Weight482.79 g/mol
Exact Mass482.43
IUPAC Name(1S)-1-[(2S,5R)-5-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecan-1-ol
SMILESCCCCCCCCCC[C@@H](O)[C@H]1CC[C@@H]([C@H]2CC[C@@H]([C@@H](O)CCCCCCCCCC)O2)O1
InChIInChI=1S/C30H58O4/c1-3-5-7-9-11-13-15-17-19-25(31)27-21-23-29(33-27)30-24-22-28(34-30)26(32)20-18-16-14-12-10-8-6-4-2/h25-32H,3-24H2,1-2H3/t25-,26+,27-,28+,29+,30-
InChIKeyAUCMVFPGZUARCL-WUOBPNQWSA-N
XLogP7.86
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.79
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-one
CID 11099459
1-(5-ethyloxolan-2-yl)tridecan-1-ol
CID 20670075
(1R)-1-[(2S,5R)-5-[(1S)-1-hydroxypentyl]oxolan-2-yl]pentan-1-ol
CID 101238341
(1R)-1-[(2R,5R)-5-[(3aR,5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]oxolan-2-yl]undecan-1-ol
CID 16755942
(1S,4S)-1-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-4-[(2S,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butane-1,4-diol
CID 11988735
(2R)-4-[(1R,13R)-1,13-dihydroxy-13-[(2S,5R)-5-[(2R,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 163187228
(2R)-4-[(1R,13R)-1,13-dihydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 162993005
(2S)-4-[(10R)-10-hydroxy-10-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]decyl]-2-methyl-2H-furan-5-one
CID 171120673
(2S)-4-[(13R)-13-hydroxy-13-[(2S,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 154496465
(2S)-4-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(2R,5R)-5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one
CID 10962901
(1R)-1-[(2S,3R,5S)-3-chloro-5-[(2R,5R)-5-[(1R)-1-hydroxyhex-5-enyl]oxolan-2-yl]oxolan-2-yl]undecan-1-ol
CID 71468866
1-(oxiran-2-yl)octadecan-1-ol
CID 57011592

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(2S,5R)-5-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecan-1-ol?
The IUPAC name of (1S)-1-[(2S,5R)-5-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecan-1-ol (CID 11533144) is (1S)-1-[(2S,5R)-5-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecan-1-ol.
What is the SMILES notation for (1S)-1-[(2S,5R)-5-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecan-1-ol?
The canonical SMILES for (1S)-1-[(2S,5R)-5-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecan-1-ol is CCCCCCCCCC[C@@H](O)[C@H]1CC[C@@H]([C@H]2CC[C@@H]([C@@H](O)CCCCCCCCCC)O2)O1.
What is the InChIKey of (1S)-1-[(2S,5R)-5-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecan-1-ol?
The InChIKey is AUCMVFPGZUARCL-WUOBPNQWSA-N. The full InChI is InChI=1S/C30H58O4/c1-3-5-7-9-11-13-15-17-19-25(31)27-21-23-29(33-27)30-24-22-28(34-30)26(32)20-18-16-14-12-10-8-6-4-2/h25-32H,3-24H2,1-2H3/t25-,26+,27-,28+,29+,30-.
What are the key properties of (1S)-1-[(2S,5R)-5-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecan-1-ol?
(1S)-1-[(2S,5R)-5-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecan-1-ol has a molecular weight of 482.79 g/mol, XLogP of 7.86, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(2S,5R)-5-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecan-1-ol is sourced from PubChem (CID 11533144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).