(1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-octoxycyclohexane-1,2,3-triol

C15H30O5 — CID 10469479

IUPAC(1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-octoxycyclohexane-1,2,3-triol
SMILESCCCCCCCCOC1C[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C15H30O5/c1-2-3-4-5-6-7-8-20-12-9-11(10-16)13(17)15(19)14(12)18/h11-19H,2-10H2,1H3/t11-,12?,13-,14+,15+/m1/s1
InChIKeyCJNUGJGXYVLNDO-OIYCOIKZSA-N
MW290.40 g/mol
LogP0.83
Rot. Bonds9

About (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-octoxycyclohexane-1,2,3-triol

(1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-octoxycyclohexane-1,2,3-triol (PubChem CID 10469479) has the molecular formula C15H30O5 and a molecular weight of 290.40 g/mol. Its IUPAC name is (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-octoxycyclohexane-1,2,3-triol.

Molecular Properties

Compound Name(1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-octoxycyclohexane-1,2,3-triol
PubChem CID10469479
Molecular FormulaC15H30O5
Molecular Weight290.40 g/mol
Exact Mass290.21
IUPAC Name(1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-octoxycyclohexane-1,2,3-triol
SMILESCCCCCCCCOC1C[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C15H30O5/c1-2-3-4-5-6-7-8-20-12-9-11(10-16)13(17)15(19)14(12)18/h11-19H,2-10H2,1H3/t11-,12?,13-,14+,15+/m1/s1
InChIKeyCJNUGJGXYVLNDO-OIYCOIKZSA-N
XLogP0.83
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-octoxycyclohexane-1,2,3-triol?
The IUPAC name of (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-octoxycyclohexane-1,2,3-triol (CID 10469479) is (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-octoxycyclohexane-1,2,3-triol.
What is the SMILES notation for (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-octoxycyclohexane-1,2,3-triol?
The canonical SMILES for (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-octoxycyclohexane-1,2,3-triol is CCCCCCCCOC1C[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-octoxycyclohexane-1,2,3-triol?
The InChIKey is CJNUGJGXYVLNDO-OIYCOIKZSA-N. The full InChI is InChI=1S/C15H30O5/c1-2-3-4-5-6-7-8-20-12-9-11(10-16)13(17)15(19)14(12)18/h11-19H,2-10H2,1H3/t11-,12?,13-,14+,15+/m1/s1.
What are the key properties of (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-octoxycyclohexane-1,2,3-triol?
(1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-octoxycyclohexane-1,2,3-triol has a molecular weight of 290.40 g/mol, XLogP of 0.83, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-octoxycyclohexane-1,2,3-triol is sourced from PubChem (CID 10469479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).