(1S,4S)-1-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-4-[(2S,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butane-1,4-diol

C24H46O6 — CID 11988735

IUPAC(1S,4S)-1-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-4-[(2S,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butane-1,4-diol
SMILESCCCCCCCCCC[C@H](O)[C@H]1CC[C@@H]([C@@H](O)CC[C@H](O)[C@@H]2CC[C@H](CO)O2)O1
InChIInChI=1S/C24H46O6/c1-2-3-4-5-6-7-8-9-10-19(26)23-15-16-24(30-23)21(28)13-12-20(27)22-14-11-18(17-25)29-22/h18-28H,2-17H2,1H3/t18-,19+,20+,21+,22+,23-,24+/m1/s1
InChIKeyWSQRLONFEVFEMH-HYLAMMOOSA-N
MW430.63 g/mol
LogP3.47
Rot. Bonds16

About (1S,4S)-1-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-4-[(2S,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butane-1,4-diol

(1S,4S)-1-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-4-[(2S,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butane-1,4-diol (PubChem CID 11988735) has the molecular formula C24H46O6 and a molecular weight of 430.63 g/mol. Its IUPAC name is (1S,4S)-1-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-4-[(2S,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butane-1,4-diol.

Molecular Properties

Compound Name(1S,4S)-1-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-4-[(2S,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butane-1,4-diol
PubChem CID11988735
Molecular FormulaC24H46O6
Molecular Weight430.63 g/mol
Exact Mass430.33
IUPAC Name(1S,4S)-1-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-4-[(2S,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butane-1,4-diol
SMILESCCCCCCCCCC[C@H](O)[C@H]1CC[C@@H]([C@@H](O)CC[C@H](O)[C@@H]2CC[C@H](CO)O2)O1
InChIInChI=1S/C24H46O6/c1-2-3-4-5-6-7-8-9-10-19(26)23-15-16-24(30-23)21(28)13-12-20(27)22-14-11-18(17-25)29-22/h18-28H,2-17H2,1H3/t18-,19+,20+,21+,22+,23-,24+/m1/s1
InChIKeyWSQRLONFEVFEMH-HYLAMMOOSA-N
XLogP3.47
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.63
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,4S)-1-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-4-[(2S,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butane-1,4-diol with MolForge

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Related Compounds

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
(1S)-1-[(2S,5R)-5-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecan-1-ol
CID 11533144
(1R)-1-[(2R,5R)-5-(iodomethyl)oxolan-2-yl]pentan-1-ol
CID 10851587
methyl 9-hydroxy-9-(5-pentyloxolan-2-yl)nonanoate
CID 54270622
(1S,4S)-1,4-bis[(2S,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolan-2-yl]butane-1,4-diol
CID 25228527
[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]methanol
CID 102271844
(3S,5R)-5-[7-[(2R,5R)-5-[(1S,4R)-1,4-dihydroxy-4-[(2R,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]heptyl]-3-propanoyloxolan-2-one
CID 162930297
1-(oxiran-2-yl)dodecan-1-ol
CID 14843341
1-(oxiran-2-yl)octadecan-1-ol
CID 57011592
(1S)-1-[(2S)-oxiran-2-yl]octan-1-ol
CID 10975958
(1R)-1-[(2R,5R)-5-(phenylmethoxymethyl)oxolan-2-yl]undecan-1-ol
CID 11545059

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-1-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-4-[(2S,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butane-1,4-diol?
The IUPAC name of (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) is (1S,4S)-1-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-4-[(2S,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butane-1,4-diol.
What is the SMILES notation for (1S,4S)-1-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-4-[(2S,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butane-1,4-diol?
The canonical SMILES for (1S,4S)-1-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-4-[(2S,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butane-1,4-diol is CCCCCCCCCC[C@H](O)[C@H]1CC[C@@H]([C@@H](O)CC[C@H](O)[C@@H]2CC[C@H](CO)O2)O1.
What is the InChIKey of (1S,4S)-1-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-4-[(2S,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butane-1,4-diol?
The InChIKey is WSQRLONFEVFEMH-HYLAMMOOSA-N. The full InChI is InChI=1S/C24H46O6/c1-2-3-4-5-6-7-8-9-10-19(26)23-15-16-24(30-23)21(28)13-12-20(27)22-14-11-18(17-25)29-22/h18-28H,2-17H2,1H3/t18-,19+,20+,21+,22+,23-,24+/m1/s1.
What are the key properties of (1S,4S)-1-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-4-[(2S,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butane-1,4-diol?
(1S,4S)-1-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-4-[(2S,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butane-1,4-diol has a molecular weight of 430.63 g/mol, XLogP of 3.47, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-1-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-4-[(2S,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butane-1,4-diol is sourced from PubChem (CID 11988735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).