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

C23H42F2O5 — CID 70793080

IUPAC(2R,3R,4S,5R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(difluoromethylidene)oxane
SMILESCCCCOC[C@H]1OC(=C(F)F)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C23H42F2O5/c1-5-9-13-26-17-18-19(27-14-10-6-2)20(28-15-11-7-3)21(29-16-12-8-4)22(30-18)23(24)25/h18-21H,5-17H2,1-4H3/t18-,19-,20+,21-/m1/s1
InChIKeyKONWXXSABZZXCP-MXEMCNAFSA-N
MW436.58 g/mol
LogP5.87
Rot. Bonds17

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

(2R,3R,4S,5R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(difluoromethylidene)oxane (PubChem CID 70793080) has the molecular formula C23H42F2O5 and a molecular weight of 436.58 g/mol. Its IUPAC name is (2R,3R,4S,5R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(difluoromethylidene)oxane.

Molecular Properties

Compound Name(2R,3R,4S,5R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(difluoromethylidene)oxane
PubChem CID70793080
Molecular FormulaC23H42F2O5
Molecular Weight436.58 g/mol
Exact Mass436.30
IUPAC Name(2R,3R,4S,5R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(difluoromethylidene)oxane
SMILESCCCCOC[C@H]1OC(=C(F)F)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C23H42F2O5/c1-5-9-13-26-17-18-19(27-14-10-6-2)20(28-15-11-7-3)21(29-16-12-8-4)22(30-18)23(24)25/h18-21H,5-17H2,1-4H3/t18-,19-,20+,21-/m1/s1
InChIKeyKONWXXSABZZXCP-MXEMCNAFSA-N
XLogP5.87
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.58
LogP ≤ 55.87
H-Bond Donors ≤ 50
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 (2R,3R,4S,5R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(difluoromethylidene)oxane?
The IUPAC name of (2R,3R,4S,5R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(difluoromethylidene)oxane (CID 70793080) is (2R,3R,4S,5R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(difluoromethylidene)oxane.
What is the SMILES notation for (2R,3R,4S,5R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(difluoromethylidene)oxane?
The canonical SMILES for (2R,3R,4S,5R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(difluoromethylidene)oxane is CCCCOC[C@H]1OC(=C(F)F)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC.
What is the InChIKey of (2R,3R,4S,5R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(difluoromethylidene)oxane?
The InChIKey is KONWXXSABZZXCP-MXEMCNAFSA-N. The full InChI is InChI=1S/C23H42F2O5/c1-5-9-13-26-17-18-19(27-14-10-6-2)20(28-15-11-7-3)21(29-16-12-8-4)22(30-18)23(24)25/h18-21H,5-17H2,1-4H3/t18-,19-,20+,21-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(difluoromethylidene)oxane?
(2R,3R,4S,5R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(difluoromethylidene)oxane has a molecular weight of 436.58 g/mol, XLogP of 5.87, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(difluoromethylidene)oxane is sourced from PubChem (CID 70793080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).