ethyl 3-fluoro-2-[(3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-hydroxyoxan-2-yl]propanoate

C27H51FO8 — CID 71088529

IUPACethyl 3-fluoro-2-[(3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-hydroxyoxan-2-yl]propanoate
SMILESCCCCOC[C@H]1OC(O)(C(CF)C(=O)OCC)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C27H51FO8/c1-6-11-15-31-20-22-23(33-16-12-7-2)24(34-17-13-8-3)25(35-18-14-9-4)27(30,36-22)21(19-28)26(29)32-10-5/h21-25,30H,6-20H2,1-5H3/t21?,22-,23-,24+,25-,27?/m1/s1
InChIKeyKLTXJFUKFLHAQB-JZXYLQTJSA-N
MW522.70 g/mol
LogP4.60
Rot. Bonds21

About ethyl 3-fluoro-2-[(3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-hydroxyoxan-2-yl]propanoate

ethyl 3-fluoro-2-[(3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-hydroxyoxan-2-yl]propanoate (PubChem CID 71088529) has the molecular formula C27H51FO8 and a molecular weight of 522.70 g/mol. Its IUPAC name is ethyl 3-fluoro-2-[(3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-hydroxyoxan-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-fluoro-2-[(3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-hydroxyoxan-2-yl]propanoate
PubChem CID71088529
Molecular FormulaC27H51FO8
Molecular Weight522.70 g/mol
Exact Mass522.36
IUPAC Nameethyl 3-fluoro-2-[(3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-hydroxyoxan-2-yl]propanoate
SMILESCCCCOC[C@H]1OC(O)(C(CF)C(=O)OCC)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C27H51FO8/c1-6-11-15-31-20-22-23(33-16-12-7-2)24(34-17-13-8-3)25(35-18-14-9-4)27(30,36-22)21(19-28)26(29)32-10-5/h21-25,30H,6-20H2,1-5H3/t21?,22-,23-,24+,25-,27?/m1/s1
InChIKeyKLTXJFUKFLHAQB-JZXYLQTJSA-N
XLogP4.60
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.70
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 3-fluoro-2-[(3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-hydroxyoxan-2-yl]propanoate 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 ethyl 3-fluoro-2-[(3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-hydroxyoxan-2-yl]propanoate?
The IUPAC name of ethyl 3-fluoro-2-[(3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-hydroxyoxan-2-yl]propanoate (CID 71088529) is ethyl 3-fluoro-2-[(3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-hydroxyoxan-2-yl]propanoate.
What is the SMILES notation for ethyl 3-fluoro-2-[(3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-hydroxyoxan-2-yl]propanoate?
The canonical SMILES for ethyl 3-fluoro-2-[(3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-hydroxyoxan-2-yl]propanoate is CCCCOC[C@H]1OC(O)(C(CF)C(=O)OCC)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC.
What is the InChIKey of ethyl 3-fluoro-2-[(3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-hydroxyoxan-2-yl]propanoate?
The InChIKey is KLTXJFUKFLHAQB-JZXYLQTJSA-N. The full InChI is InChI=1S/C27H51FO8/c1-6-11-15-31-20-22-23(33-16-12-7-2)24(34-17-13-8-3)25(35-18-14-9-4)27(30,36-22)21(19-28)26(29)32-10-5/h21-25,30H,6-20H2,1-5H3/t21?,22-,23-,24+,25-,27?/m1/s1.
What are the key properties of ethyl 3-fluoro-2-[(3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-hydroxyoxan-2-yl]propanoate?
ethyl 3-fluoro-2-[(3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-hydroxyoxan-2-yl]propanoate has a molecular weight of 522.70 g/mol, XLogP of 4.60, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-2-[(3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-hydroxyoxan-2-yl]propanoate is sourced from PubChem (CID 71088529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).