(2S,3R,4S,5R)-2-nonadecan-3-yloxane-3,4,5-triol

C24H48O4 — CID 70483177

IUPAC(2S,3R,4S,5R)-2-nonadecan-3-yloxane-3,4,5-triol
SMILESCCCCCCCCCCCCCCCCC(CC)[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H48O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(4-2)24-23(27)22(26)21(25)19-28-24/h20-27H,3-19H2,1-2H3/t20?,21-,22+,23-,24+/m1/s1
InChIKeyOHKRFZBZPHLYRL-IWINVMIISA-N
MW400.64 g/mol
LogP5.37
Rot. Bonds17

About (2S,3R,4S,5R)-2-nonadecan-3-yloxane-3,4,5-triol

(2S,3R,4S,5R)-2-nonadecan-3-yloxane-3,4,5-triol (PubChem CID 70483177) has the molecular formula C24H48O4 and a molecular weight of 400.64 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-nonadecan-3-yloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-nonadecan-3-yloxane-3,4,5-triol
PubChem CID70483177
Molecular FormulaC24H48O4
Molecular Weight400.64 g/mol
Exact Mass400.36
IUPAC Name(2S,3R,4S,5R)-2-nonadecan-3-yloxane-3,4,5-triol
SMILESCCCCCCCCCCCCCCCCC(CC)[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H48O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(4-2)24-23(27)22(26)21(25)19-28-24/h20-27H,3-19H2,1-2H3/t20?,21-,22+,23-,24+/m1/s1
InChIKeyOHKRFZBZPHLYRL-IWINVMIISA-N
XLogP5.37
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.64
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,5R)-2-nonadecan-3-yloxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,4S,5R)-2-hexan-3-yloxane-3,4,5-triol
CID 70483403
(3R,4S,5R)-2-docosan-2-yloxane-3,4,5-triol
CID 70482325
(3R,4S,5R)-2-hexadecan-2-yloxane-3,4,5-triol
CID 70482565
(2R,3R,4S,5R)-2-[11-ethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]octadecyl]oxane-2,3,4,5-tetrol
CID 70482183
2-(1-hydroxy-2-octan-2-yloxyethyl)oxolane-3,4-diol
CID 129073600
(2R,3R,4S,5R)-2-(2-dodecylhexadecoxy)oxane-3,4,5-triol
CID 171369914
(2R,4R,5R)-2-(2-decyltetradecoxy)oxane-3,4,5-triol
CID 172641905
2-(1-hydroxybutyl)oxolane-3,4-diol
CID 123496613
1-nonan-3-yl-2-pentylcyclopropane
CID 20771222
trans-(1S,2R)-2-[(3S)-octan-3-yl]cyclopentan-1-ol
CID 101119918
octakis((2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol);bis(octadecanoic acid)
CID 173187500
(2R,3R,4S,5R)-2-dodecylsulfanyloxane-3,4,5-triol
CID 70544677

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-nonadecan-3-yloxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R)-2-nonadecan-3-yloxane-3,4,5-triol (CID 70483177) is (2S,3R,4S,5R)-2-nonadecan-3-yloxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R)-2-nonadecan-3-yloxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R)-2-nonadecan-3-yloxane-3,4,5-triol is CCCCCCCCCCCCCCCCC(CC)[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R)-2-nonadecan-3-yloxane-3,4,5-triol?
The InChIKey is OHKRFZBZPHLYRL-IWINVMIISA-N. The full InChI is InChI=1S/C24H48O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(4-2)24-23(27)22(26)21(25)19-28-24/h20-27H,3-19H2,1-2H3/t20?,21-,22+,23-,24+/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2-nonadecan-3-yloxane-3,4,5-triol?
(2S,3R,4S,5R)-2-nonadecan-3-yloxane-3,4,5-triol has a molecular weight of 400.64 g/mol, XLogP of 5.37, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-nonadecan-3-yloxane-3,4,5-triol is sourced from PubChem (CID 70483177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).