2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]acetic acid

C24H44F2O7 — CID 71159665

IUPAC2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]acetic acid
SMILESCCCCOC[C@H]1O[C@@H](C(F)(F)C(=O)O)[C@H](OCCCC)[C@@H](OCCCC)[C@H]1OCCCC
InChIInChI=1S/C24H44F2O7/c1-5-9-13-29-17-18-19(30-14-10-6-2)20(31-15-11-7-3)21(32-16-12-8-4)22(33-18)24(25,26)23(27)28/h18-22H,5-17H2,1-4H3,(H,27,28)/t18-,19+,20+,21-,22-/m1/s1
InChIKeyUCCHYPGEGJTNEM-CDJZJNNCSA-N
MW482.61 g/mol
LogP4.85
Rot. Bonds19

About 2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]acetic acid

2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]acetic acid (PubChem CID 71159665) has the molecular formula C24H44F2O7 and a molecular weight of 482.61 g/mol. Its IUPAC name is 2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]acetic acid.

Molecular Properties

Compound Name2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]acetic acid
PubChem CID71159665
Molecular FormulaC24H44F2O7
Molecular Weight482.61 g/mol
Exact Mass482.31
IUPAC Name2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]acetic acid
SMILESCCCCOC[C@H]1O[C@@H](C(F)(F)C(=O)O)[C@H](OCCCC)[C@@H](OCCCC)[C@H]1OCCCC
InChIInChI=1S/C24H44F2O7/c1-5-9-13-29-17-18-19(30-14-10-6-2)20(31-15-11-7-3)21(32-16-12-8-4)22(33-18)24(25,26)23(27)28/h18-22H,5-17H2,1-4H3,(H,27,28)/t18-,19+,20+,21-,22-/m1/s1
InChIKeyUCCHYPGEGJTNEM-CDJZJNNCSA-N
XLogP4.85
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]acetic acid?
The IUPAC name of 2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]acetic acid (CID 71159665) is 2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]acetic acid.
What is the SMILES notation for 2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]acetic acid?
The canonical SMILES for 2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]acetic acid is CCCCOC[C@H]1O[C@@H](C(F)(F)C(=O)O)[C@H](OCCCC)[C@@H](OCCCC)[C@H]1OCCCC.
What is the InChIKey of 2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]acetic acid?
The InChIKey is UCCHYPGEGJTNEM-CDJZJNNCSA-N. The full InChI is InChI=1S/C24H44F2O7/c1-5-9-13-29-17-18-19(30-14-10-6-2)20(31-15-11-7-3)21(32-16-12-8-4)22(33-18)24(25,26)23(27)28/h18-22H,5-17H2,1-4H3,(H,27,28)/t18-,19+,20+,21-,22-/m1/s1.
What are the key properties of 2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]acetic acid?
2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]acetic acid has a molecular weight of 482.61 g/mol, XLogP of 4.85, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]acetic acid is sourced from PubChem (CID 71159665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).