(2R,3R,4R,5R)-6-[3-octyl-1-(oxiran-2-yl)tridecoxy]hexane-1,2,3,4,5-pentol

C29H58O7 — CID 22854256

IUPAC(2R,3R,4R,5R)-6-[3-octyl-1-(oxiran-2-yl)tridecoxy]hexane-1,2,3,4,5-pentol
SMILESCCCCCCCCCCC(CCCCCCCC)CC(OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C1CO1
InChIInChI=1S/C29H58O7/c1-3-5-7-9-11-12-14-16-18-23(17-15-13-10-8-6-4-2)19-26(27-22-36-27)35-21-25(32)29(34)28(33)24(31)20-30/h23-34H,3-22H2,1-2H3/t23?,24-,25-,26?,27?,28-,29-/m1/s1
InChIKeyPTNFKGSPHDAPLV-GAJNBXIESA-N
MW518.78 g/mol
LogP4.49
Rot. Bonds26

About (2R,3R,4R,5R)-6-[3-octyl-1-(oxiran-2-yl)tridecoxy]hexane-1,2,3,4,5-pentol

(2R,3R,4R,5R)-6-[3-octyl-1-(oxiran-2-yl)tridecoxy]hexane-1,2,3,4,5-pentol (PubChem CID 22854256) has the molecular formula C29H58O7 and a molecular weight of 518.78 g/mol. Its IUPAC name is (2R,3R,4R,5R)-6-[3-octyl-1-(oxiran-2-yl)tridecoxy]hexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-6-[3-octyl-1-(oxiran-2-yl)tridecoxy]hexane-1,2,3,4,5-pentol
PubChem CID22854256
Molecular FormulaC29H58O7
Molecular Weight518.78 g/mol
Exact Mass518.42
IUPAC Name(2R,3R,4R,5R)-6-[3-octyl-1-(oxiran-2-yl)tridecoxy]hexane-1,2,3,4,5-pentol
SMILESCCCCCCCCCCC(CCCCCCCC)CC(OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C1CO1
InChIInChI=1S/C29H58O7/c1-3-5-7-9-11-12-14-16-18-23(17-15-13-10-8-6-4-2)19-26(27-22-36-27)35-21-25(32)29(34)28(33)24(31)20-30/h23-34H,3-22H2,1-2H3/t23?,24-,25-,26?,27?,28-,29-/m1/s1
InChIKeyPTNFKGSPHDAPLV-GAJNBXIESA-N
XLogP4.49
TPSA122.91 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.78
LogP ≤ 54.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5R)-6-[3-octyl-1-(oxiran-2-yl)tridecoxy]hexane-1,2,3,4,5-pentol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 13870146
CID 13870146
CID 44413253
CID 44413253
CID 44413378
CID 44413378
CID 10990611
CID 10990611
CID 44413254
CID 44413254
CID 122196278
CID 122196278
CID 10412035
CID 10412035
CID 15699881
CID 15699881
CID 10855351
CID 10855351
CID 5771745
CID 5771745
CID 91264076
CID 91264076
CID 162947835
CID 162947835

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-6-[3-octyl-1-(oxiran-2-yl)tridecoxy]hexane-1,2,3,4,5-pentol?
The IUPAC name of (2R,3R,4R,5R)-6-[3-octyl-1-(oxiran-2-yl)tridecoxy]hexane-1,2,3,4,5-pentol (CID 22854256) is (2R,3R,4R,5R)-6-[3-octyl-1-(oxiran-2-yl)tridecoxy]hexane-1,2,3,4,5-pentol.
What is the SMILES notation for (2R,3R,4R,5R)-6-[3-octyl-1-(oxiran-2-yl)tridecoxy]hexane-1,2,3,4,5-pentol?
The canonical SMILES for (2R,3R,4R,5R)-6-[3-octyl-1-(oxiran-2-yl)tridecoxy]hexane-1,2,3,4,5-pentol is CCCCCCCCCCC(CCCCCCCC)CC(OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C1CO1.
What is the InChIKey of (2R,3R,4R,5R)-6-[3-octyl-1-(oxiran-2-yl)tridecoxy]hexane-1,2,3,4,5-pentol?
The InChIKey is PTNFKGSPHDAPLV-GAJNBXIESA-N. The full InChI is InChI=1S/C29H58O7/c1-3-5-7-9-11-12-14-16-18-23(17-15-13-10-8-6-4-2)19-26(27-22-36-27)35-21-25(32)29(34)28(33)24(31)20-30/h23-34H,3-22H2,1-2H3/t23?,24-,25-,26?,27?,28-,29-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-6-[3-octyl-1-(oxiran-2-yl)tridecoxy]hexane-1,2,3,4,5-pentol?
(2R,3R,4R,5R)-6-[3-octyl-1-(oxiran-2-yl)tridecoxy]hexane-1,2,3,4,5-pentol has a molecular weight of 518.78 g/mol, XLogP of 4.49, 26 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-6-[3-octyl-1-(oxiran-2-yl)tridecoxy]hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 22854256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).