6-[5-[1-chloro-3-ethyl-7-methyl-3'-(2,2,2-trifluoroethoxy)spiro[bicyclo[3.3.1]nonane-4,4'-dioxetane]-3'-yl]-2-ethylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C29H38ClF3O10 — CID 134409793

IUPAC6-[5-[1-chloro-3-ethyl-7-methyl-3'-(2,2,2-trifluoroethoxy)spiro[bicyclo[3.3.1]nonane-4,4'-dioxetane]-3'-yl]-2-ethylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCc1ccc(C2(OCC(F)(F)F)OOC23C(CC)CC2(Cl)CC(C)CC3C2)cc1OC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C29H38ClF3O10/c1-4-15-6-7-17(9-19(15)40-25-22(36)20(34)21(35)23(41-25)24(37)38)29(39-13-27(31,32)33)28(42-43-29)16(5-2)11-26(30)10-14(3)8-18(28)12-26/h6-7,9,14,16,18,20-23,25,34-36H,4-5,8,10-13H2,1-3H3,(H,37,38)
InChIKeyOYYKNNAOKJNSLG-UHFFFAOYSA-N
MW639.06 g/mol
LogP3.80
Rot. Bonds8

About 6-[5-[1-chloro-3-ethyl-7-methyl-3'-(2,2,2-trifluoroethoxy)spiro[bicyclo[3.3.1]nonane-4,4'-dioxetane]-3'-yl]-2-ethylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[5-[1-chloro-3-ethyl-7-methyl-3'-(2,2,2-trifluoroethoxy)spiro[bicyclo[3.3.1]nonane-4,4'-dioxetane]-3'-yl]-2-ethylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 134409793) has the molecular formula C29H38ClF3O10 and a molecular weight of 639.06 g/mol. Its IUPAC name is 6-[5-[1-chloro-3-ethyl-7-methyl-3'-(2,2,2-trifluoroethoxy)spiro[bicyclo[3.3.1]nonane-4,4'-dioxetane]-3'-yl]-2-ethylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[5-[1-chloro-3-ethyl-7-methyl-3'-(2,2,2-trifluoroethoxy)spiro[bicyclo[3.3.1]nonane-4,4'-dioxetane]-3'-yl]-2-ethylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID134409793
Molecular FormulaC29H38ClF3O10
Molecular Weight639.06 g/mol
Exact Mass638.21
IUPAC Name6-[5-[1-chloro-3-ethyl-7-methyl-3'-(2,2,2-trifluoroethoxy)spiro[bicyclo[3.3.1]nonane-4,4'-dioxetane]-3'-yl]-2-ethylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCc1ccc(C2(OCC(F)(F)F)OOC23C(CC)CC2(Cl)CC(C)CC3C2)cc1OC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C29H38ClF3O10/c1-4-15-6-7-17(9-19(15)40-25-22(36)20(34)21(35)23(41-25)24(37)38)29(39-13-27(31,32)33)28(42-43-29)16(5-2)11-26(30)10-14(3)8-18(28)12-26/h6-7,9,14,16,18,20-23,25,34-36H,4-5,8,10-13H2,1-3H3,(H,37,38)
InChIKeyOYYKNNAOKJNSLG-UHFFFAOYSA-N
XLogP3.80
TPSA144.14 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.06
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-[5-[1-chloro-3-ethyl-7-methyl-3'-(2,2,2-trifluoroethoxy)spiro[bicyclo[3.3.1]nonane-4,4'-dioxetane]-3'-yl]-2-ethylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 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 6-[5-[1-chloro-3-ethyl-7-methyl-3'-(2,2,2-trifluoroethoxy)spiro[bicyclo[3.3.1]nonane-4,4'-dioxetane]-3'-yl]-2-ethylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-[5-[1-chloro-3-ethyl-7-methyl-3'-(2,2,2-trifluoroethoxy)spiro[bicyclo[3.3.1]nonane-4,4'-dioxetane]-3'-yl]-2-ethylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 134409793) is 6-[5-[1-chloro-3-ethyl-7-methyl-3'-(2,2,2-trifluoroethoxy)spiro[bicyclo[3.3.1]nonane-4,4'-dioxetane]-3'-yl]-2-ethylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-[5-[1-chloro-3-ethyl-7-methyl-3'-(2,2,2-trifluoroethoxy)spiro[bicyclo[3.3.1]nonane-4,4'-dioxetane]-3'-yl]-2-ethylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-[5-[1-chloro-3-ethyl-7-methyl-3'-(2,2,2-trifluoroethoxy)spiro[bicyclo[3.3.1]nonane-4,4'-dioxetane]-3'-yl]-2-ethylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CCc1ccc(C2(OCC(F)(F)F)OOC23C(CC)CC2(Cl)CC(C)CC3C2)cc1OC1OC(C(=O)O)C(O)C(O)C1O.
What is the InChIKey of 6-[5-[1-chloro-3-ethyl-7-methyl-3'-(2,2,2-trifluoroethoxy)spiro[bicyclo[3.3.1]nonane-4,4'-dioxetane]-3'-yl]-2-ethylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is OYYKNNAOKJNSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClF3O10/c1-4-15-6-7-17(9-19(15)40-25-22(36)20(34)21(35)23(41-25)24(37)38)29(39-13-27(31,32)33)28(42-43-29)16(5-2)11-26(30)10-14(3)8-18(28)12-26/h6-7,9,14,16,18,20-23,25,34-36H,4-5,8,10-13H2,1-3H3,(H,37,38).
What are the key properties of 6-[5-[1-chloro-3-ethyl-7-methyl-3'-(2,2,2-trifluoroethoxy)spiro[bicyclo[3.3.1]nonane-4,4'-dioxetane]-3'-yl]-2-ethylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
6-[5-[1-chloro-3-ethyl-7-methyl-3'-(2,2,2-trifluoroethoxy)spiro[bicyclo[3.3.1]nonane-4,4'-dioxetane]-3'-yl]-2-ethylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 639.06 g/mol, XLogP of 3.80, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[1-chloro-3-ethyl-7-methyl-3'-(2,2,2-trifluoroethoxy)spiro[bicyclo[3.3.1]nonane-4,4'-dioxetane]-3'-yl]-2-ethylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 134409793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).