ethyl 2,2-difluoro-2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate;ethyl 2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate

C22H34F2O10 — CID 165098048

IUPACethyl 2,2-difluoro-2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate;ethyl 2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate
SMILESCCOC(=O)C(F)(F)C1CC2(CCO1)OCCO2.CCOC(=O)CC1CC2(CCO1)OCCO2
InChIInChI=1S/C11H16F2O5.C11H18O5/c1-2-15-9(14)11(12,13)8-7-10(3-4-16-8)17-5-6-18-10;1-2-13-10(12)7-9-8-11(3-4-14-9)15-5-6-16-11/h8H,2-7H2,1H3;9H,2-8H2,1H3
InChIKeyXVRGNAWLSAQVFV-UHFFFAOYSA-N
MW496.50 g/mol
LogP1.97
Rot. Bonds6

About ethyl 2,2-difluoro-2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate;ethyl 2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate

ethyl 2,2-difluoro-2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate;ethyl 2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate (PubChem CID 165098048) has the molecular formula C22H34F2O10 and a molecular weight of 496.50 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate;ethyl 2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate;ethyl 2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate
PubChem CID165098048
Molecular FormulaC22H34F2O10
Molecular Weight496.50 g/mol
Exact Mass496.21
IUPAC Nameethyl 2,2-difluoro-2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate;ethyl 2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate
SMILESCCOC(=O)C(F)(F)C1CC2(CCO1)OCCO2.CCOC(=O)CC1CC2(CCO1)OCCO2
InChIInChI=1S/C11H16F2O5.C11H18O5/c1-2-15-9(14)11(12,13)8-7-10(3-4-16-8)17-5-6-18-10;1-2-13-10(12)7-9-8-11(3-4-14-9)15-5-6-16-11/h8H,2-7H2,1H3;9H,2-8H2,1H3
InChIKeyXVRGNAWLSAQVFV-UHFFFAOYSA-N
XLogP1.97
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.50
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl 2,2-difluoro-2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate;ethyl 2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate with MolForge

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Related Compounds

ethyl 2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrabutoxy-6-(butoxymethyl)oxan-2-yl]acetate
CID 89674301
ethyl 2,2-difluoro-2-[(3R,4S,5S,6R)-2,3,4,5-tetrabutoxy-6-(butoxymethyl)oxan-2-yl]acetate
CID 117930540
ethyl 2,2-difluoro-2-[(2R,3R,4S,5S)-2,3,4,5-tetrabutoxy-6-(butoxymethyl)oxan-2-yl]acetate
CID 117930544
Ethyl 2,2-difluoro-2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate
CID 163240151
2,2-Difluoro-2-(1,4,8-trioxaspiro[4.5]decan-7-yl)ethanol;ethyl 2,2-difluoro-2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate
CID 165076737
(1'R,5'S,7'S,11'R)-7'-methoxy-5'-propylspiro[1,3-dioxolane-2,13'-4,15-dioxabicyclo[9.3.1]pentadecane]-3'-one
CID 134844305
(1'S,5'S,7'S,11'S)-7'-methoxy-5'-propylspiro[1,3-dioxolane-2,13'-4,15-dioxabicyclo[9.3.1]pentadecane]-3'-one
CID 134844308
Ethyl 2-(4-oxooxan-2-yl)acetate;ethyl 2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate
CID 165099680
ethyl 2-[(1R,2R,6S,7S,9R,10S,15R)-4,4,12,12-tetramethyl-3,5,8,11,13,16-hexaoxatetracyclo[7.7.0.02,6.010,15]hexadecan-7-yl]acetate
CID 11760478

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate;ethyl 2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate?
The IUPAC name of ethyl 2,2-difluoro-2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate;ethyl 2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate (CID 165098048) is ethyl 2,2-difluoro-2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate;ethyl 2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate;ethyl 2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate;ethyl 2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate is CCOC(=O)C(F)(F)C1CC2(CCO1)OCCO2.CCOC(=O)CC1CC2(CCO1)OCCO2.
What is the InChIKey of ethyl 2,2-difluoro-2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate;ethyl 2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate?
The InChIKey is XVRGNAWLSAQVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2O5.C11H18O5/c1-2-15-9(14)11(12,13)8-7-10(3-4-16-8)17-5-6-18-10;1-2-13-10(12)7-9-8-11(3-4-14-9)15-5-6-16-11/h8H,2-7H2,1H3;9H,2-8H2,1H3.
What are the key properties of ethyl 2,2-difluoro-2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate;ethyl 2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate?
ethyl 2,2-difluoro-2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate;ethyl 2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate has a molecular weight of 496.50 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate;ethyl 2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate is sourced from PubChem (CID 165098048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).