2-(hydroxymethyl)-6-(6-nonylcyclohex-2-en-1-yl)oxyoxane-3,4,5-triol

C21H38O6 — CID 131751899

IUPAC2-(hydroxymethyl)-6-(6-nonylcyclohex-2-en-1-yl)oxyoxane-3,4,5-triol
SMILESCCCCCCCCCC1CCC=CC1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C21H38O6/c1-2-3-4-5-6-7-8-11-15-12-9-10-13-16(15)26-21-20(25)19(24)18(23)17(14-22)27-21/h10,13,15-25H,2-9,11-12,14H2,1H3
InChIKeyUMZTUZCMBMNJSZ-UHFFFAOYSA-N
MW386.53 g/mol
LogP2.28
Rot. Bonds11

About 2-(hydroxymethyl)-6-(6-nonylcyclohex-2-en-1-yl)oxyoxane-3,4,5-triol

2-(hydroxymethyl)-6-(6-nonylcyclohex-2-en-1-yl)oxyoxane-3,4,5-triol (PubChem CID 131751899) has the molecular formula C21H38O6 and a molecular weight of 386.53 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-(6-nonylcyclohex-2-en-1-yl)oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-(6-nonylcyclohex-2-en-1-yl)oxyoxane-3,4,5-triol
PubChem CID131751899
Molecular FormulaC21H38O6
Molecular Weight386.53 g/mol
Exact Mass386.27
IUPAC Name2-(hydroxymethyl)-6-(6-nonylcyclohex-2-en-1-yl)oxyoxane-3,4,5-triol
SMILESCCCCCCCCCC1CCC=CC1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C21H38O6/c1-2-3-4-5-6-7-8-11-15-12-9-10-13-16(15)26-21-20(25)19(24)18(23)17(14-22)27-21/h10,13,15-25H,2-9,11-12,14H2,1H3
InChIKeyUMZTUZCMBMNJSZ-UHFFFAOYSA-N
XLogP2.28
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.53
LogP ≤ 52.28
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 2-(hydroxymethyl)-6-(6-nonylcyclohex-2-en-1-yl)oxyoxane-3,4,5-triol?
The IUPAC name of 2-(hydroxymethyl)-6-(6-nonylcyclohex-2-en-1-yl)oxyoxane-3,4,5-triol (CID 131751899) is 2-(hydroxymethyl)-6-(6-nonylcyclohex-2-en-1-yl)oxyoxane-3,4,5-triol.
What is the SMILES notation for 2-(hydroxymethyl)-6-(6-nonylcyclohex-2-en-1-yl)oxyoxane-3,4,5-triol?
The canonical SMILES for 2-(hydroxymethyl)-6-(6-nonylcyclohex-2-en-1-yl)oxyoxane-3,4,5-triol is CCCCCCCCCC1CCC=CC1OC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 2-(hydroxymethyl)-6-(6-nonylcyclohex-2-en-1-yl)oxyoxane-3,4,5-triol?
The InChIKey is UMZTUZCMBMNJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O6/c1-2-3-4-5-6-7-8-11-15-12-9-10-13-16(15)26-21-20(25)19(24)18(23)17(14-22)27-21/h10,13,15-25H,2-9,11-12,14H2,1H3.
What are the key properties of 2-(hydroxymethyl)-6-(6-nonylcyclohex-2-en-1-yl)oxyoxane-3,4,5-triol?
2-(hydroxymethyl)-6-(6-nonylcyclohex-2-en-1-yl)oxyoxane-3,4,5-triol has a molecular weight of 386.53 g/mol, XLogP of 2.28, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-(6-nonylcyclohex-2-en-1-yl)oxyoxane-3,4,5-triol is sourced from PubChem (CID 131751899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).