(3S,4R,5S,6S)-3,4,5-tributoxy-2-(difluoromethylidene)-6-(methoxymethoxymethyl)oxane

C21H38F2O6 — CID 89353244

IUPAC(3S,4R,5S,6S)-3,4,5-tributoxy-2-(difluoromethylidene)-6-(methoxymethoxymethyl)oxane
SMILESCCCCO[C@@H]1[C@@H](OCCCC)[C@H](OCCCC)C(=C(F)F)O[C@H]1COCOC
InChIInChI=1S/C21H38F2O6/c1-5-8-11-26-17-16(14-25-15-24-4)29-20(21(22)23)19(28-13-10-7-3)18(17)27-12-9-6-2/h16-19H,5-15H2,1-4H3/t16-,17-,18+,19-/m0/s1
InChIKeyLYMYBHGQJCPGCI-OKYOBFRVSA-N
MW424.53 g/mol
LogP4.67
Rot. Bonds16

About (3S,4R,5S,6S)-3,4,5-tributoxy-2-(difluoromethylidene)-6-(methoxymethoxymethyl)oxane

(3S,4R,5S,6S)-3,4,5-tributoxy-2-(difluoromethylidene)-6-(methoxymethoxymethyl)oxane (PubChem CID 89353244) has the molecular formula C21H38F2O6 and a molecular weight of 424.53 g/mol. Its IUPAC name is (3S,4R,5S,6S)-3,4,5-tributoxy-2-(difluoromethylidene)-6-(methoxymethoxymethyl)oxane.

Molecular Properties

Compound Name(3S,4R,5S,6S)-3,4,5-tributoxy-2-(difluoromethylidene)-6-(methoxymethoxymethyl)oxane
PubChem CID89353244
Molecular FormulaC21H38F2O6
Molecular Weight424.53 g/mol
Exact Mass424.26
IUPAC Name(3S,4R,5S,6S)-3,4,5-tributoxy-2-(difluoromethylidene)-6-(methoxymethoxymethyl)oxane
SMILESCCCCO[C@@H]1[C@@H](OCCCC)[C@H](OCCCC)C(=C(F)F)O[C@H]1COCOC
InChIInChI=1S/C21H38F2O6/c1-5-8-11-26-17-16(14-25-15-24-4)29-20(21(22)23)19(28-13-10-7-3)18(17)27-12-9-6-2/h16-19H,5-15H2,1-4H3/t16-,17-,18+,19-/m0/s1
InChIKeyLYMYBHGQJCPGCI-OKYOBFRVSA-N
XLogP4.67
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3S,4R,5S,6S)-3,4,5-tributoxy-2-(difluoromethylidene)-6-(methoxymethoxymethyl)oxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S,6S)-3,4,5-tributoxy-2-(difluoromethylidene)-6-(methoxymethoxymethyl)oxane?
The IUPAC name of (3S,4R,5S,6S)-3,4,5-tributoxy-2-(difluoromethylidene)-6-(methoxymethoxymethyl)oxane (CID 89353244) is (3S,4R,5S,6S)-3,4,5-tributoxy-2-(difluoromethylidene)-6-(methoxymethoxymethyl)oxane.
What is the SMILES notation for (3S,4R,5S,6S)-3,4,5-tributoxy-2-(difluoromethylidene)-6-(methoxymethoxymethyl)oxane?
The canonical SMILES for (3S,4R,5S,6S)-3,4,5-tributoxy-2-(difluoromethylidene)-6-(methoxymethoxymethyl)oxane is CCCCO[C@@H]1[C@@H](OCCCC)[C@H](OCCCC)C(=C(F)F)O[C@H]1COCOC.
What is the InChIKey of (3S,4R,5S,6S)-3,4,5-tributoxy-2-(difluoromethylidene)-6-(methoxymethoxymethyl)oxane?
The InChIKey is LYMYBHGQJCPGCI-OKYOBFRVSA-N. The full InChI is InChI=1S/C21H38F2O6/c1-5-8-11-26-17-16(14-25-15-24-4)29-20(21(22)23)19(28-13-10-7-3)18(17)27-12-9-6-2/h16-19H,5-15H2,1-4H3/t16-,17-,18+,19-/m0/s1.
What are the key properties of (3S,4R,5S,6S)-3,4,5-tributoxy-2-(difluoromethylidene)-6-(methoxymethoxymethyl)oxane?
(3S,4R,5S,6S)-3,4,5-tributoxy-2-(difluoromethylidene)-6-(methoxymethoxymethyl)oxane has a molecular weight of 424.53 g/mol, XLogP of 4.67, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S,6S)-3,4,5-tributoxy-2-(difluoromethylidene)-6-(methoxymethoxymethyl)oxane is sourced from PubChem (CID 89353244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).