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

C23H43FO5 — CID 173485143

IUPAC(2R,3S,4S,5R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(fluoromethylidene)oxane
SMILESCCCCOC[C@H]1OC(=CF)[C@H](OCCCC)[C@@H](OCCCC)[C@H]1OCCCC
InChIInChI=1S/C23H43FO5/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/h17,20-23H,5-16,18H2,1-4H3/t20-,21+,22+,23-/m1/s1
InChIKeyXTQLFFXBECKXLX-WZYRSQIMSA-N
MW418.59 g/mol
LogP5.57
Rot. Bonds17

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

(2R,3S,4S,5R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(fluoromethylidene)oxane (PubChem CID 173485143) has the molecular formula C23H43FO5 and a molecular weight of 418.59 g/mol. Its IUPAC name is (2R,3S,4S,5R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(fluoromethylidene)oxane.

Molecular Properties

Compound Name(2R,3S,4S,5R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(fluoromethylidene)oxane
PubChem CID173485143
Molecular FormulaC23H43FO5
Molecular Weight418.59 g/mol
Exact Mass418.31
IUPAC Name(2R,3S,4S,5R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(fluoromethylidene)oxane
SMILESCCCCOC[C@H]1OC(=CF)[C@H](OCCCC)[C@@H](OCCCC)[C@H]1OCCCC
InChIInChI=1S/C23H43FO5/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/h17,20-23H,5-16,18H2,1-4H3/t20-,21+,22+,23-/m1/s1
InChIKeyXTQLFFXBECKXLX-WZYRSQIMSA-N
XLogP5.57
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.59
LogP ≤ 55.57
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,3S,4S,5R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(fluoromethylidene)oxane?
The IUPAC name of (2R,3S,4S,5R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(fluoromethylidene)oxane (CID 173485143) is (2R,3S,4S,5R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(fluoromethylidene)oxane.
What is the SMILES notation for (2R,3S,4S,5R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(fluoromethylidene)oxane?
The canonical SMILES for (2R,3S,4S,5R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(fluoromethylidene)oxane is CCCCOC[C@H]1OC(=CF)[C@H](OCCCC)[C@@H](OCCCC)[C@H]1OCCCC.
What is the InChIKey of (2R,3S,4S,5R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(fluoromethylidene)oxane?
The InChIKey is XTQLFFXBECKXLX-WZYRSQIMSA-N. The full InChI is InChI=1S/C23H43FO5/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/h17,20-23H,5-16,18H2,1-4H3/t20-,21+,22+,23-/m1/s1.
What are the key properties of (2R,3S,4S,5R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(fluoromethylidene)oxane?
(2R,3S,4S,5R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(fluoromethylidene)oxane has a molecular weight of 418.59 g/mol, XLogP of 5.57, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(fluoromethylidene)oxane is sourced from PubChem (CID 173485143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).