(2R,3R,4S,5S,6R)-2-(4-cyclohexylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

C16H30O6 — CID 71305056

IUPAC(2R,3R,4S,5S,6R)-2-(4-cyclohexylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](OCCCCC2CCCCC2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H30O6/c17-10-12-13(18)14(19)15(20)16(22-12)21-9-5-4-8-11-6-2-1-3-7-11/h11-20H,1-10H2/t12-,13-,14+,15-,16-/m1/s1
InChIKeyPZPARHKVNAJBDB-IBEHDNSVSA-N
MW318.41 g/mol
LogP0.55
Rot. Bonds7

About (2R,3R,4S,5S,6R)-2-(4-cyclohexylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-(4-cyclohexylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 71305056) has the molecular formula C16H30O6 and a molecular weight of 318.41 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-(4-cyclohexylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-(4-cyclohexylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID71305056
Molecular FormulaC16H30O6
Molecular Weight318.41 g/mol
Exact Mass318.20
IUPAC Name(2R,3R,4S,5S,6R)-2-(4-cyclohexylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](OCCCCC2CCCCC2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H30O6/c17-10-12-13(18)14(19)15(20)16(22-12)21-9-5-4-8-11-6-2-1-3-7-11/h11-20H,1-10H2/t12-,13-,14+,15-,16-/m1/s1
InChIKeyPZPARHKVNAJBDB-IBEHDNSVSA-N
XLogP0.55
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 (2R,3R,4S,5S,6R)-2-(4-cyclohexylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-(4-cyclohexylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (CID 71305056) is (2R,3R,4S,5S,6R)-2-(4-cyclohexylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-(4-cyclohexylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-(4-cyclohexylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](OCCCCC2CCCCC2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-(4-cyclohexylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is PZPARHKVNAJBDB-IBEHDNSVSA-N. The full InChI is InChI=1S/C16H30O6/c17-10-12-13(18)14(19)15(20)16(22-12)21-9-5-4-8-11-6-2-1-3-7-11/h11-20H,1-10H2/t12-,13-,14+,15-,16-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-(4-cyclohexylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-(4-cyclohexylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 318.41 g/mol, XLogP of 0.55, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-(4-cyclohexylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 71305056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).