(2S,3R,4S,5R)-4,5-dibutoxy-2-(butoxymethyl)-6-(difluoromethylidene)-3-methyloxane

C20H36F2O4 — CID 70793086

IUPAC(2S,3R,4S,5R)-4,5-dibutoxy-2-(butoxymethyl)-6-(difluoromethylidene)-3-methyloxane
SMILESCCCCOC[C@H]1OC(=C(F)F)[C@H](OCCCC)[C@@H](OCCCC)C1C
InChIInChI=1S/C20H36F2O4/c1-5-8-11-23-14-16-15(4)17(24-12-9-6-2)18(25-13-10-7-3)19(26-16)20(21)22/h15-18H,5-14H2,1-4H3/t15?,16-,17+,18-/m1/s1
InChIKeyYXXZVGAWHDBXLN-HQSKLWIPSA-N
MW378.50 g/mol
LogP5.32
Rot. Bonds13

About (2S,3R,4S,5R)-4,5-dibutoxy-2-(butoxymethyl)-6-(difluoromethylidene)-3-methyloxane

(2S,3R,4S,5R)-4,5-dibutoxy-2-(butoxymethyl)-6-(difluoromethylidene)-3-methyloxane (PubChem CID 70793086) has the molecular formula C20H36F2O4 and a molecular weight of 378.50 g/mol. Its IUPAC name is (2S,3R,4S,5R)-4,5-dibutoxy-2-(butoxymethyl)-6-(difluoromethylidene)-3-methyloxane.

Molecular Properties

Compound Name(2S,3R,4S,5R)-4,5-dibutoxy-2-(butoxymethyl)-6-(difluoromethylidene)-3-methyloxane
PubChem CID70793086
Molecular FormulaC20H36F2O4
Molecular Weight378.50 g/mol
Exact Mass378.26
IUPAC Name(2S,3R,4S,5R)-4,5-dibutoxy-2-(butoxymethyl)-6-(difluoromethylidene)-3-methyloxane
SMILESCCCCOC[C@H]1OC(=C(F)F)[C@H](OCCCC)[C@@H](OCCCC)C1C
InChIInChI=1S/C20H36F2O4/c1-5-8-11-23-14-16-15(4)17(24-12-9-6-2)18(25-13-10-7-3)19(26-16)20(21)22/h15-18H,5-14H2,1-4H3/t15?,16-,17+,18-/m1/s1
InChIKeyYXXZVGAWHDBXLN-HQSKLWIPSA-N
XLogP5.32
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.50
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,5R)-4,5-dibutoxy-2-(butoxymethyl)-6-(difluoromethylidene)-3-methyloxane 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

(2R,3R,4S,5R)-3,4,5-tributoxy-2-(butoxymethyl)-6-[fluoro(phenyl)methylidene]oxane
CID 173475707
(2R,3S,4S,5R,6Z)-3,4,5-tributoxy-2-(butoxymethyl)-6-(1-phenylethylidene)oxane
CID 88974703
(2R,3R,4R,5S)-3,5-dibutoxy-2-(butoxymethyl)-4-fluoro-6-methylideneoxane
CID 67522411
(2R,3S,4R,5S)-3-butoxy-2-(butoxymethyl)-5-methoxy-4-methyloxolane
CID 71048290
3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol
CID 77157010
(3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol
CID 66641660
(2R,3S,4S,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(fluoromethyl)oxane
CID 71157142
(3R)-3,4-dibutoxy-2-(butoxymethyl)-3,4-dihydro-2H-pyran-6-carbaldehyde
CID 89032568
(2R,3R,4S,5R,6R,7R)-5,6-dibutoxy-7-(butoxymethyl)-2-methoxyoxepane-3,4-diol
CID 71171695
(2R,3R,4R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-7-methyloxepane
CID 71207120
[(3R)-3-[2-[(2R,4R,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethyl]oxiran-2-yl]methanol
CID 89321651
[(2S,3S,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-yl] acetate
CID 90339252

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-4,5-dibutoxy-2-(butoxymethyl)-6-(difluoromethylidene)-3-methyloxane?
The IUPAC name of (2S,3R,4S,5R)-4,5-dibutoxy-2-(butoxymethyl)-6-(difluoromethylidene)-3-methyloxane (CID 70793086) is (2S,3R,4S,5R)-4,5-dibutoxy-2-(butoxymethyl)-6-(difluoromethylidene)-3-methyloxane.
What is the SMILES notation for (2S,3R,4S,5R)-4,5-dibutoxy-2-(butoxymethyl)-6-(difluoromethylidene)-3-methyloxane?
The canonical SMILES for (2S,3R,4S,5R)-4,5-dibutoxy-2-(butoxymethyl)-6-(difluoromethylidene)-3-methyloxane is CCCCOC[C@H]1OC(=C(F)F)[C@H](OCCCC)[C@@H](OCCCC)C1C.
What is the InChIKey of (2S,3R,4S,5R)-4,5-dibutoxy-2-(butoxymethyl)-6-(difluoromethylidene)-3-methyloxane?
The InChIKey is YXXZVGAWHDBXLN-HQSKLWIPSA-N. The full InChI is InChI=1S/C20H36F2O4/c1-5-8-11-23-14-16-15(4)17(24-12-9-6-2)18(25-13-10-7-3)19(26-16)20(21)22/h15-18H,5-14H2,1-4H3/t15?,16-,17+,18-/m1/s1.
What are the key properties of (2S,3R,4S,5R)-4,5-dibutoxy-2-(butoxymethyl)-6-(difluoromethylidene)-3-methyloxane?
(2S,3R,4S,5R)-4,5-dibutoxy-2-(butoxymethyl)-6-(difluoromethylidene)-3-methyloxane has a molecular weight of 378.50 g/mol, XLogP of 5.32, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-4,5-dibutoxy-2-(butoxymethyl)-6-(difluoromethylidene)-3-methyloxane is sourced from PubChem (CID 70793086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).