ethyl 2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-methyloxan-2-yl]acetate

C27H50F2O7 — CID 118053820

IUPACethyl 2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-methyloxan-2-yl]acetate
SMILESCCCCOC[C@H]1O[C@@](C)(C(F)(F)C(=O)OCC)[C@H](OCCCC)[C@@H](OCCCC)[C@H]1OCCCC
InChIInChI=1S/C27H50F2O7/c1-7-12-16-31-20-21-22(33-17-13-8-2)23(34-18-14-9-3)24(35-19-15-10-4)26(6,36-21)27(28,29)25(30)32-11-5/h21-24H,7-20H2,1-6H3/t21-,22+,23+,24-,26-/m1/s1
InChIKeyHQLZMNXBONDWRQ-IUSCBXDMSA-N
MW524.69 g/mol
LogP5.71
Rot. Bonds20

About ethyl 2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-methyloxan-2-yl]acetate

ethyl 2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-methyloxan-2-yl]acetate (PubChem CID 118053820) has the molecular formula C27H50F2O7 and a molecular weight of 524.69 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-methyloxan-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-methyloxan-2-yl]acetate
PubChem CID118053820
Molecular FormulaC27H50F2O7
Molecular Weight524.69 g/mol
Exact Mass524.35
IUPAC Nameethyl 2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-methyloxan-2-yl]acetate
SMILESCCCCOC[C@H]1O[C@@](C)(C(F)(F)C(=O)OCC)[C@H](OCCCC)[C@@H](OCCCC)[C@H]1OCCCC
InChIInChI=1S/C27H50F2O7/c1-7-12-16-31-20-21-22(33-17-13-8-2)23(34-18-14-9-3)24(35-19-15-10-4)26(6,36-21)27(28,29)25(30)32-11-5/h21-24H,7-20H2,1-6H3/t21-,22+,23+,24-,26-/m1/s1
InChIKeyHQLZMNXBONDWRQ-IUSCBXDMSA-N
XLogP5.71
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.69
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 ethyl 2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-methyloxan-2-yl]acetate?
The IUPAC name of ethyl 2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-methyloxan-2-yl]acetate (CID 118053820) is ethyl 2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-methyloxan-2-yl]acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-methyloxan-2-yl]acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-methyloxan-2-yl]acetate is CCCCOC[C@H]1O[C@@](C)(C(F)(F)C(=O)OCC)[C@H](OCCCC)[C@@H](OCCCC)[C@H]1OCCCC.
What is the InChIKey of ethyl 2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-methyloxan-2-yl]acetate?
The InChIKey is HQLZMNXBONDWRQ-IUSCBXDMSA-N. The full InChI is InChI=1S/C27H50F2O7/c1-7-12-16-31-20-21-22(33-17-13-8-2)23(34-18-14-9-3)24(35-19-15-10-4)26(6,36-21)27(28,29)25(30)32-11-5/h21-24H,7-20H2,1-6H3/t21-,22+,23+,24-,26-/m1/s1.
What are the key properties of ethyl 2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-methyloxan-2-yl]acetate?
ethyl 2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-methyloxan-2-yl]acetate has a molecular weight of 524.69 g/mol, XLogP of 5.71, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-methyloxan-2-yl]acetate is sourced from PubChem (CID 118053820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).