(6S,8S)-8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decane-6-carboxylic acid

C10H13F3O4 — CID 138684443

IUPAC(6S,8S)-8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decane-6-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H](C(F)(F)F)CCC12OCCO2
InChIInChI=1S/C10H13F3O4/c11-10(12,13)6-1-2-9(16-3-4-17-9)7(5-6)8(14)15/h6-7H,1-5H2,(H,14,15)/t6-,7+/m0/s1
InChIKeyAWFZNKOQKGCBTR-NKWVEPMBSA-N
MW254.20 g/mol
LogP1.79
Rot. Bonds1

About (6S,8S)-8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decane-6-carboxylic acid

(6S,8S)-8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decane-6-carboxylic acid (PubChem CID 138684443) has the molecular formula C10H13F3O4 and a molecular weight of 254.20 g/mol. Its IUPAC name is (6S,8S)-8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decane-6-carboxylic acid.

Molecular Properties

Compound Name(6S,8S)-8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decane-6-carboxylic acid
PubChem CID138684443
Molecular FormulaC10H13F3O4
Molecular Weight254.20 g/mol
Exact Mass254.08
IUPAC Name(6S,8S)-8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decane-6-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H](C(F)(F)F)CCC12OCCO2
InChIInChI=1S/C10H13F3O4/c11-10(12,13)6-1-2-9(16-3-4-17-9)7(5-6)8(14)15/h6-7H,1-5H2,(H,14,15)/t6-,7+/m0/s1
InChIKeyAWFZNKOQKGCBTR-NKWVEPMBSA-N
XLogP1.79
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.20
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,4-Dioxaspiro[4.5]decane-6-carboxylic acid
CID 322629
[4,4-Difluoro-3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-5-(trifluoromethyl)oxolan-3-yl] cyclohexanecarboxylate
CID 57983939
[4,4-Difluoro-5-hydroxy-3,5-bis(trifluoromethyl)oxolan-3-yl] cyclohexanecarboxylate
CID 57983943
[4,4-Difluoro-5-hydroxy-3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)oxolan-3-yl] cyclohexanecarboxylate
CID 57983981
Ethyl 2,2-difluoro-2-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)acetate
CID 66038599
2,2-Difluoro-2-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)acetic acid
CID 66039794
[4,4-Difluoro-5-hydroxy-5-(trifluoromethyl)oxolan-3-yl] cyclohexanecarboxylate
CID 70948304
8-(Trifluoromethyl)-1,4-dioxaspiro[4.5]decane-6-carboxylic acid
CID 134299794
(6R,8R)-8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decane-6-carboxylic acid
CID 138684441
Ethyl 8,8-difluoro-1,4-dioxaspiro[4.5]decane-6-carboxylate
CID 139530204
1-[2-(Trifluoromethyl)-1,3-dioxolan-2-yl]cyclohexane-1-carboxylic acid
CID 140120942
Ethyl 8-fluoro-8-methyl-1,4-dioxaspiro[4.5]decane-6-carboxylate
CID 164024562

Frequently Asked Questions

What is the IUPAC name of (6S,8S)-8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decane-6-carboxylic acid?
The IUPAC name of (6S,8S)-8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decane-6-carboxylic acid (CID 138684443) is (6S,8S)-8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decane-6-carboxylic acid.
What is the SMILES notation for (6S,8S)-8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decane-6-carboxylic acid?
The canonical SMILES for (6S,8S)-8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decane-6-carboxylic acid is O=C(O)[C@H]1C[C@@H](C(F)(F)F)CCC12OCCO2.
What is the InChIKey of (6S,8S)-8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decane-6-carboxylic acid?
The InChIKey is AWFZNKOQKGCBTR-NKWVEPMBSA-N. The full InChI is InChI=1S/C10H13F3O4/c11-10(12,13)6-1-2-9(16-3-4-17-9)7(5-6)8(14)15/h6-7H,1-5H2,(H,14,15)/t6-,7+/m0/s1.
What are the key properties of (6S,8S)-8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decane-6-carboxylic acid?
(6S,8S)-8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decane-6-carboxylic acid has a molecular weight of 254.20 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8S)-8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decane-6-carboxylic acid is sourced from PubChem (CID 138684443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).