2,2-difluoro-2-[(2S,3R,4S,5R)-3,4,5-tributoxyoxan-2-yl]acetic acid

C19H34F2O6 — CID 71160106

IUPAC2,2-difluoro-2-[(2S,3R,4S,5R)-3,4,5-tributoxyoxan-2-yl]acetic acid
SMILESCCCCO[C@@H]1[C@@H](OCCCC)[C@@H](C(F)(F)C(=O)O)OC[C@H]1OCCCC
InChIInChI=1S/C19H34F2O6/c1-4-7-10-24-14-13-27-17(19(20,21)18(22)23)16(26-12-9-6-3)15(14)25-11-8-5-2/h14-17H,4-13H2,1-3H3,(H,22,23)/t14-,15+,16-,17+/m1/s1
InChIKeyXAJGZQPJEKGYSB-TWMKSMIVSA-N
MW396.47 g/mol
LogP3.66
Rot. Bonds14

About 2,2-difluoro-2-[(2S,3R,4S,5R)-3,4,5-tributoxyoxan-2-yl]acetic acid

2,2-difluoro-2-[(2S,3R,4S,5R)-3,4,5-tributoxyoxan-2-yl]acetic acid (PubChem CID 71160106) has the molecular formula C19H34F2O6 and a molecular weight of 396.47 g/mol. Its IUPAC name is 2,2-difluoro-2-[(2S,3R,4S,5R)-3,4,5-tributoxyoxan-2-yl]acetic acid.

Molecular Properties

Compound Name2,2-difluoro-2-[(2S,3R,4S,5R)-3,4,5-tributoxyoxan-2-yl]acetic acid
PubChem CID71160106
Molecular FormulaC19H34F2O6
Molecular Weight396.47 g/mol
Exact Mass396.23
IUPAC Name2,2-difluoro-2-[(2S,3R,4S,5R)-3,4,5-tributoxyoxan-2-yl]acetic acid
SMILESCCCCO[C@@H]1[C@@H](OCCCC)[C@@H](C(F)(F)C(=O)O)OC[C@H]1OCCCC
InChIInChI=1S/C19H34F2O6/c1-4-7-10-24-14-13-27-17(19(20,21)18(22)23)16(26-12-9-6-3)15(14)25-11-8-5-2/h14-17H,4-13H2,1-3H3,(H,22,23)/t14-,15+,16-,17+/m1/s1
InChIKeyXAJGZQPJEKGYSB-TWMKSMIVSA-N
XLogP3.66
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.66
H-Bond Donors ≤ 51
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 2,2-difluoro-2-[(2S,3R,4S,5R)-3,4,5-tributoxyoxan-2-yl]acetic acid?
The IUPAC name of 2,2-difluoro-2-[(2S,3R,4S,5R)-3,4,5-tributoxyoxan-2-yl]acetic acid (CID 71160106) is 2,2-difluoro-2-[(2S,3R,4S,5R)-3,4,5-tributoxyoxan-2-yl]acetic acid.
What is the SMILES notation for 2,2-difluoro-2-[(2S,3R,4S,5R)-3,4,5-tributoxyoxan-2-yl]acetic acid?
The canonical SMILES for 2,2-difluoro-2-[(2S,3R,4S,5R)-3,4,5-tributoxyoxan-2-yl]acetic acid is CCCCO[C@@H]1[C@@H](OCCCC)[C@@H](C(F)(F)C(=O)O)OC[C@H]1OCCCC.
What is the InChIKey of 2,2-difluoro-2-[(2S,3R,4S,5R)-3,4,5-tributoxyoxan-2-yl]acetic acid?
The InChIKey is XAJGZQPJEKGYSB-TWMKSMIVSA-N. The full InChI is InChI=1S/C19H34F2O6/c1-4-7-10-24-14-13-27-17(19(20,21)18(22)23)16(26-12-9-6-3)15(14)25-11-8-5-2/h14-17H,4-13H2,1-3H3,(H,22,23)/t14-,15+,16-,17+/m1/s1.
What are the key properties of 2,2-difluoro-2-[(2S,3R,4S,5R)-3,4,5-tributoxyoxan-2-yl]acetic acid?
2,2-difluoro-2-[(2S,3R,4S,5R)-3,4,5-tributoxyoxan-2-yl]acetic acid has a molecular weight of 396.47 g/mol, XLogP of 3.66, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-[(2S,3R,4S,5R)-3,4,5-tributoxyoxan-2-yl]acetic acid is sourced from PubChem (CID 71160106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).