(2S,3R,4R,5R)-2-[(1S)-1,2-dihydroxyethyl]-5-[(2S)-2-[(2S,3R,4R,5R)-3,4-dihydroxy-5-octoxyoxolan-2-yl]-2-hydroxyethoxy]oxolane-3,4-diol

C20H38O11 — CID 10004100

IUPAC(2S,3R,4R,5R)-2-[(1S)-1,2-dihydroxyethyl]-5-[(2S)-2-[(2S,3R,4R,5R)-3,4-dihydroxy-5-octoxyoxolan-2-yl]-2-hydroxyethoxy]oxolane-3,4-diol
SMILESCCCCCCCCO[C@@H]1O[C@@H]([C@@H](O)CO[C@@H]2O[C@@H]([C@@H](O)CO)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIInChI=1S/C20H38O11/c1-2-3-4-5-6-7-8-28-19-15(26)14(25)18(31-19)12(23)10-29-20-16(27)13(24)17(30-20)11(22)9-21/h11-27H,2-10H2,1H3/t11-,12-,13+,14+,15+,16+,17-,18-,19+,20+/m0/s1
InChIKeyISPFZDJTSSDNOG-VWDOWUDHSA-N
MW454.51 g/mol
LogP-2.01
Rot. Bonds14

About (2S,3R,4R,5R)-2-[(1S)-1,2-dihydroxyethyl]-5-[(2S)-2-[(2S,3R,4R,5R)-3,4-dihydroxy-5-octoxyoxolan-2-yl]-2-hydroxyethoxy]oxolane-3,4-diol

(2S,3R,4R,5R)-2-[(1S)-1,2-dihydroxyethyl]-5-[(2S)-2-[(2S,3R,4R,5R)-3,4-dihydroxy-5-octoxyoxolan-2-yl]-2-hydroxyethoxy]oxolane-3,4-diol (PubChem CID 10004100) has the molecular formula C20H38O11 and a molecular weight of 454.51 g/mol. Its IUPAC name is (2S,3R,4R,5R)-2-[(1S)-1,2-dihydroxyethyl]-5-[(2S)-2-[(2S,3R,4R,5R)-3,4-dihydroxy-5-octoxyoxolan-2-yl]-2-hydroxyethoxy]oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4R,5R)-2-[(1S)-1,2-dihydroxyethyl]-5-[(2S)-2-[(2S,3R,4R,5R)-3,4-dihydroxy-5-octoxyoxolan-2-yl]-2-hydroxyethoxy]oxolane-3,4-diol
PubChem CID10004100
Molecular FormulaC20H38O11
Molecular Weight454.51 g/mol
Exact Mass454.24
IUPAC Name(2S,3R,4R,5R)-2-[(1S)-1,2-dihydroxyethyl]-5-[(2S)-2-[(2S,3R,4R,5R)-3,4-dihydroxy-5-octoxyoxolan-2-yl]-2-hydroxyethoxy]oxolane-3,4-diol
SMILESCCCCCCCCO[C@@H]1O[C@@H]([C@@H](O)CO[C@@H]2O[C@@H]([C@@H](O)CO)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIInChI=1S/C20H38O11/c1-2-3-4-5-6-7-8-28-19-15(26)14(25)18(31-19)12(23)10-29-20-16(27)13(24)17(30-20)11(22)9-21/h11-27H,2-10H2,1H3/t11-,12-,13+,14+,15+,16+,17-,18-,19+,20+/m0/s1
InChIKeyISPFZDJTSSDNOG-VWDOWUDHSA-N
XLogP-2.01
TPSA178.53 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500454.51
LogP ≤ 5-2.01
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-octoxyoxolane-3,4-diol
CID 66988484
(2R,3R,4R,5S)-2-[(1S)-1,2-dihydroxyethyl]-5-octoxyoxolane-3,4-diol
CID 66988485
(2R,3R,4S,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-dodecoxyoxolane-3,4-diol
CID 11382473
sodium;(2R,3R,4R,5S)-2-[(1S)-1,2-dihydroxyethyl]-5-tetradecoxyoxolane-3,4-diol;hydride
CID 173338676
(2S,3R,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-[(1R)-1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-octoxyoxolan-2-yl]-2-hydroxyethoxy]oxolane-3,4-diol
CID 102407270
(2R,3R,4R,5R)-2-[(1S)-2-fluoro-1-hydroxyethyl]-5-octoxyoxolane-3,4-diol
CID 11687942
(2R,3R,4R,5S)-5-[(1S)-2-[(2R,3R,4R,5S)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-1-hydroxyethyl]oxolane-2,3,4-triol
CID 10569286
(3R,4R,5R)-2-(1,2-dihydroxyethyl)-5-[1-[(3S,4R,5R)-3,4-dimethoxy-5-octoxyoxolan-2-yl]-2-methoxyethoxy]oxolane-3,4-diol
CID 509038
(2S)-2-[(2R,3R,4R,5S)-5-decoxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid
CID 57306370
(2S)-2-[(2S,3R,4R,5R)-5-dodecoxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid
CID 10882980
(2S,3R,4S,5S)-3-decoxy-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,4-diol
CID 70171890
(2S,3S,4S,5S,6R)-6-[(1S)-2-[(2S,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-2-methyloxane-2,3,4,5-tetrol
CID 140632524

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-2-[(1S)-1,2-dihydroxyethyl]-5-[(2S)-2-[(2S,3R,4R,5R)-3,4-dihydroxy-5-octoxyoxolan-2-yl]-2-hydroxyethoxy]oxolane-3,4-diol?
The IUPAC name of (2S,3R,4R,5R)-2-[(1S)-1,2-dihydroxyethyl]-5-[(2S)-2-[(2S,3R,4R,5R)-3,4-dihydroxy-5-octoxyoxolan-2-yl]-2-hydroxyethoxy]oxolane-3,4-diol (CID 10004100) is (2S,3R,4R,5R)-2-[(1S)-1,2-dihydroxyethyl]-5-[(2S)-2-[(2S,3R,4R,5R)-3,4-dihydroxy-5-octoxyoxolan-2-yl]-2-hydroxyethoxy]oxolane-3,4-diol.
What is the SMILES notation for (2S,3R,4R,5R)-2-[(1S)-1,2-dihydroxyethyl]-5-[(2S)-2-[(2S,3R,4R,5R)-3,4-dihydroxy-5-octoxyoxolan-2-yl]-2-hydroxyethoxy]oxolane-3,4-diol?
The canonical SMILES for (2S,3R,4R,5R)-2-[(1S)-1,2-dihydroxyethyl]-5-[(2S)-2-[(2S,3R,4R,5R)-3,4-dihydroxy-5-octoxyoxolan-2-yl]-2-hydroxyethoxy]oxolane-3,4-diol is CCCCCCCCO[C@@H]1O[C@@H]([C@@H](O)CO[C@@H]2O[C@@H]([C@@H](O)CO)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4R,5R)-2-[(1S)-1,2-dihydroxyethyl]-5-[(2S)-2-[(2S,3R,4R,5R)-3,4-dihydroxy-5-octoxyoxolan-2-yl]-2-hydroxyethoxy]oxolane-3,4-diol?
The InChIKey is ISPFZDJTSSDNOG-VWDOWUDHSA-N. The full InChI is InChI=1S/C20H38O11/c1-2-3-4-5-6-7-8-28-19-15(26)14(25)18(31-19)12(23)10-29-20-16(27)13(24)17(30-20)11(22)9-21/h11-27H,2-10H2,1H3/t11-,12-,13+,14+,15+,16+,17-,18-,19+,20+/m0/s1.
What are the key properties of (2S,3R,4R,5R)-2-[(1S)-1,2-dihydroxyethyl]-5-[(2S)-2-[(2S,3R,4R,5R)-3,4-dihydroxy-5-octoxyoxolan-2-yl]-2-hydroxyethoxy]oxolane-3,4-diol?
(2S,3R,4R,5R)-2-[(1S)-1,2-dihydroxyethyl]-5-[(2S)-2-[(2S,3R,4R,5R)-3,4-dihydroxy-5-octoxyoxolan-2-yl]-2-hydroxyethoxy]oxolane-3,4-diol has a molecular weight of 454.51 g/mol, XLogP of -2.01, 14 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-2-[(1S)-1,2-dihydroxyethyl]-5-[(2S)-2-[(2S,3R,4R,5R)-3,4-dihydroxy-5-octoxyoxolan-2-yl]-2-hydroxyethoxy]oxolane-3,4-diol is sourced from PubChem (CID 10004100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).