(2R,3S,4S,5R)-2-(hydroxymethyl)-6-icos-11-en-8-yloxyoxane-3,4,5-triol

C26H50O6 — CID 54357545

IUPAC(2R,3S,4S,5R)-2-(hydroxymethyl)-6-icos-11-en-8-yloxyoxane-3,4,5-triol
SMILESCCCCCCCCC=CCCC(CCCCCCC)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C26H50O6/c1-3-5-7-9-10-11-12-13-15-17-19-21(18-16-14-8-6-4-2)31-26-25(30)24(29)23(28)22(20-27)32-26/h13,15,21-30H,3-12,14,16-20H2,1-2H3/t21?,22-,23-,24+,25-,26?/m1/s1
InChIKeyUKDWYKKBWQRZKG-CWVZZBLFSA-N
MW458.68 g/mol
LogP4.62
Rot. Bonds19

About (2R,3S,4S,5R)-2-(hydroxymethyl)-6-icos-11-en-8-yloxyoxane-3,4,5-triol

(2R,3S,4S,5R)-2-(hydroxymethyl)-6-icos-11-en-8-yloxyoxane-3,4,5-triol (PubChem CID 54357545) has the molecular formula C26H50O6 and a molecular weight of 458.68 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2-(hydroxymethyl)-6-icos-11-en-8-yloxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-2-(hydroxymethyl)-6-icos-11-en-8-yloxyoxane-3,4,5-triol
PubChem CID54357545
Molecular FormulaC26H50O6
Molecular Weight458.68 g/mol
Exact Mass458.36
IUPAC Name(2R,3S,4S,5R)-2-(hydroxymethyl)-6-icos-11-en-8-yloxyoxane-3,4,5-triol
SMILESCCCCCCCCC=CCCC(CCCCCCC)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C26H50O6/c1-3-5-7-9-10-11-12-13-15-17-19-21(18-16-14-8-6-4-2)31-26-25(30)24(29)23(28)22(20-27)32-26/h13,15,21-30H,3-12,14,16-20H2,1-2H3/t21?,22-,23-,24+,25-,26?/m1/s1
InChIKeyUKDWYKKBWQRZKG-CWVZZBLFSA-N
XLogP4.62
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.68
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-2-(hydroxymethyl)-6-icos-11-en-8-yloxyoxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R)-2-(hydroxymethyl)-6-icos-11-en-8-yloxyoxane-3,4,5-triol (CID 54357545) is (2R,3S,4S,5R)-2-(hydroxymethyl)-6-icos-11-en-8-yloxyoxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R)-2-(hydroxymethyl)-6-icos-11-en-8-yloxyoxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R)-2-(hydroxymethyl)-6-icos-11-en-8-yloxyoxane-3,4,5-triol is CCCCCCCCC=CCCC(CCCCCCC)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4S,5R)-2-(hydroxymethyl)-6-icos-11-en-8-yloxyoxane-3,4,5-triol?
The InChIKey is UKDWYKKBWQRZKG-CWVZZBLFSA-N. The full InChI is InChI=1S/C26H50O6/c1-3-5-7-9-10-11-12-13-15-17-19-21(18-16-14-8-6-4-2)31-26-25(30)24(29)23(28)22(20-27)32-26/h13,15,21-30H,3-12,14,16-20H2,1-2H3/t21?,22-,23-,24+,25-,26?/m1/s1.
What are the key properties of (2R,3S,4S,5R)-2-(hydroxymethyl)-6-icos-11-en-8-yloxyoxane-3,4,5-triol?
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-icos-11-en-8-yloxyoxane-3,4,5-triol has a molecular weight of 458.68 g/mol, XLogP of 4.62, 19 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-2-(hydroxymethyl)-6-icos-11-en-8-yloxyoxane-3,4,5-triol is sourced from PubChem (CID 54357545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).