(2R,3S,4S,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(fluoromethyl)oxane

C23H45FO5 — CID 71157142

IUPAC(2R,3S,4S,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(fluoromethyl)oxane
SMILESCCCCOC[C@H]1O[C@@H](CF)[C@H](OCCCC)[C@@H](OCCCC)[C@H]1OCCCC
InChIInChI=1S/C23H45FO5/c1-5-9-13-25-18-20-22(27-15-11-7-3)23(28-16-12-8-4)21(19(17-24)29-20)26-14-10-6-2/h19-23H,5-18H2,1-4H3/t19-,20+,21-,22-,23+/m0/s1
InChIKeyCXFJQPMURSOPDI-MFKCLSPESA-N
MW420.61 g/mol
LogP5.10
Rot. Bonds18

About (2R,3S,4S,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(fluoromethyl)oxane

(2R,3S,4S,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(fluoromethyl)oxane (PubChem CID 71157142) has the molecular formula C23H45FO5 and a molecular weight of 420.61 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(fluoromethyl)oxane.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(fluoromethyl)oxane
PubChem CID71157142
Molecular FormulaC23H45FO5
Molecular Weight420.61 g/mol
Exact Mass420.33
IUPAC Name(2R,3S,4S,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(fluoromethyl)oxane
SMILESCCCCOC[C@H]1O[C@@H](CF)[C@H](OCCCC)[C@@H](OCCCC)[C@H]1OCCCC
InChIInChI=1S/C23H45FO5/c1-5-9-13-25-18-20-22(27-15-11-7-3)23(28-16-12-8-4)21(19(17-24)29-20)26-14-10-6-2/h19-23H,5-18H2,1-4H3/t19-,20+,21-,22-,23+/m0/s1
InChIKeyCXFJQPMURSOPDI-MFKCLSPESA-N
XLogP5.10
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.61
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,3S,4S,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(fluoromethyl)oxane 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

[(3R)-3-[2-[(2R,4R,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethyl]oxiran-2-yl]methanol
CID 89321651
3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol
CID 77157010
(3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol
CID 66641660
3,4,5-tributoxy-2-(butoxymethyl)-6-ethylsulfanyloxane
CID 70658079
(2R,3R,4R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-7-methyloxepane
CID 71207120
(2R,3R,4S,5S)-2-bromo-3,4-dipentoxy-5-(pentoxymethyl)oxolane
CID 70484423
trimethyl-[2-[(2R,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethynyl]silane
CID 90251229
(2R,3S,4R,5S)-3-butoxy-2-(butoxymethyl)-5-methoxy-4-methyloxolane
CID 71048290
(2R,3R,4S,5R,6R,7R)-5,6-dibutoxy-7-(butoxymethyl)-2-methoxyoxepane-3,4-diol
CID 71171695
[(2S,3S,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-yl] acetate
CID 90339252
dibutyl 2-[3-[3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxypropyl]propanedioate
CID 71199347
[(2S)-3-(butoxymethyl)oxiran-2-yl]methanol
CID 89194716

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(fluoromethyl)oxane?
The IUPAC name of (2R,3S,4S,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(fluoromethyl)oxane (CID 71157142) is (2R,3S,4S,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(fluoromethyl)oxane.
What is the SMILES notation for (2R,3S,4S,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(fluoromethyl)oxane?
The canonical SMILES for (2R,3S,4S,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(fluoromethyl)oxane is CCCCOC[C@H]1O[C@@H](CF)[C@H](OCCCC)[C@@H](OCCCC)[C@H]1OCCCC.
What is the InChIKey of (2R,3S,4S,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(fluoromethyl)oxane?
The InChIKey is CXFJQPMURSOPDI-MFKCLSPESA-N. The full InChI is InChI=1S/C23H45FO5/c1-5-9-13-25-18-20-22(27-15-11-7-3)23(28-16-12-8-4)21(19(17-24)29-20)26-14-10-6-2/h19-23H,5-18H2,1-4H3/t19-,20+,21-,22-,23+/m0/s1.
What are the key properties of (2R,3S,4S,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(fluoromethyl)oxane?
(2R,3S,4S,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(fluoromethyl)oxane has a molecular weight of 420.61 g/mol, XLogP of 5.10, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(fluoromethyl)oxane is sourced from PubChem (CID 71157142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).