2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl hexanoate

C14H26O8 — CID 45271023

IUPAC2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl hexanoate
SMILESCCCCCC(=O)OCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H26O8/c1-2-3-4-5-10(16)20-6-7-21-14-13(19)12(18)11(17)9(8-15)22-14/h9,11-15,17-19H,2-8H2,1H3/t9-,11+,12+,13-,14-/m1/s1
InChIKeyDTRSBAKMYXJWRV-FYGCWZCISA-N
MW322.35 g/mol
LogP-1.07
Rot. Bonds9

About 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl hexanoate

2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl hexanoate (PubChem CID 45271023) has the molecular formula C14H26O8 and a molecular weight of 322.35 g/mol. Its IUPAC name is 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl hexanoate.

Molecular Properties

Compound Name2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl hexanoate
PubChem CID45271023
Molecular FormulaC14H26O8
Molecular Weight322.35 g/mol
Exact Mass322.16
IUPAC Name2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl hexanoate
SMILESCCCCCC(=O)OCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H26O8/c1-2-3-4-5-10(16)20-6-7-21-14-13(19)12(18)11(17)9(8-15)22-14/h9,11-15,17-19H,2-8H2,1H3/t9-,11+,12+,13-,14-/m1/s1
InChIKeyDTRSBAKMYXJWRV-FYGCWZCISA-N
XLogP-1.07
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 5-1.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl hexanoate with MolForge

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Related Compounds

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CID 7314
Sucrose Stearate
CID 66895039
Daumone
CID 11471380
Sucrose Palmitate
CID 21140494
Methyl 9-(alpha-D-mannopyranosyloxy)nonanoate
CID 11824292
Kinsenoside
CID 10422896
Ascaroside C6
CID 16066475
beta-D-Fructofuranosyl alpha-D-glucopyranoside dihexadecanoate
CID 117574
Sucrose, trilaurate
CID 44146249
Sucrose Tristearate
CID 46218595
Sucrose Myristate
CID 67196125
Sorbitan, octanoate (2:3)
CID 87090353

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl hexanoate?
The IUPAC name of 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl hexanoate (CID 45271023) is 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl hexanoate.
What is the SMILES notation for 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl hexanoate?
The canonical SMILES for 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl hexanoate is CCCCCC(=O)OCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl hexanoate?
The InChIKey is DTRSBAKMYXJWRV-FYGCWZCISA-N. The full InChI is InChI=1S/C14H26O8/c1-2-3-4-5-10(16)20-6-7-21-14-13(19)12(18)11(17)9(8-15)22-14/h9,11-15,17-19H,2-8H2,1H3/t9-,11+,12+,13-,14-/m1/s1.
What are the key properties of 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl hexanoate?
2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl hexanoate has a molecular weight of 322.35 g/mol, XLogP of -1.07, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl hexanoate is sourced from PubChem (CID 45271023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).