lithium;alumane;ethyl 8-(3,3,3-trifluoropropyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate;hydride;oxolane;[8-(3,3,3-trifluoropropyl)-1,4-dioxaspiro[4.5]decan-8-yl]methanol

C30H52AlF6LiO8 — CID 158254956

IUPAClithium;alumane;ethyl 8-(3,3,3-trifluoropropyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate;hydride;oxolane;[8-(3,3,3-trifluoropropyl)-1,4-dioxaspiro[4.5]decan-8-yl]methanol
SMILESC1CCOC1.CCOC(=O)C1(CCC(F)(F)F)CCC2(CC1)OCCO2.OCC1(CCC(F)(F)F)CCC2(CC1)OCCO2.[AlH3].[H-].[Li+]
InChIInChI=1S/C14H21F3O4.C12H19F3O3.C4H8O.Al.Li.4H/c1-2-19-11(18)12(5-8-14(15,16)17)3-6-13(7-4-12)20-9-10-21-13;13-12(14,15)6-3-10(9-16)1-4-11(5-2-10)17-7-8-18-11;1-2-4-5-3-1;;;;;;/h2-10H2,1H3;16H,1-9H2;1-4H2;;;;;;/q;;;;+1;;;;-1
InChIKeyHAKAEZBFJUAJPM-UHFFFAOYSA-N
MW688.65 g/mol
LogP2.55
Rot. Bonds7

About lithium;alumane;ethyl 8-(3,3,3-trifluoropropyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate;hydride;oxolane;[8-(3,3,3-trifluoropropyl)-1,4-dioxaspiro[4.5]decan-8-yl]methanol

lithium;alumane;ethyl 8-(3,3,3-trifluoropropyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate;hydride;oxolane;[8-(3,3,3-trifluoropropyl)-1,4-dioxaspiro[4.5]decan-8-yl]methanol (PubChem CID 158254956) has the molecular formula C30H52AlF6LiO8 and a molecular weight of 688.65 g/mol. Its IUPAC name is lithium;alumane;ethyl 8-(3,3,3-trifluoropropyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate;hydride;oxolane;[8-(3,3,3-trifluoropropyl)-1,4-dioxaspiro[4.5]decan-8-yl]methanol.

Molecular Properties

Compound Namelithium;alumane;ethyl 8-(3,3,3-trifluoropropyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate;hydride;oxolane;[8-(3,3,3-trifluoropropyl)-1,4-dioxaspiro[4.5]decan-8-yl]methanol
PubChem CID158254956
Molecular FormulaC30H52AlF6LiO8
Molecular Weight688.65 g/mol
Exact Mass688.35
IUPAC Namelithium;alumane;ethyl 8-(3,3,3-trifluoropropyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate;hydride;oxolane;[8-(3,3,3-trifluoropropyl)-1,4-dioxaspiro[4.5]decan-8-yl]methanol
SMILESC1CCOC1.CCOC(=O)C1(CCC(F)(F)F)CCC2(CC1)OCCO2.OCC1(CCC(F)(F)F)CCC2(CC1)OCCO2.[AlH3].[H-].[Li+]
InChIInChI=1S/C14H21F3O4.C12H19F3O3.C4H8O.Al.Li.4H/c1-2-19-11(18)12(5-8-14(15,16)17)3-6-13(7-4-12)20-9-10-21-13;13-12(14,15)6-3-10(9-16)1-4-11(5-2-10)17-7-8-18-11;1-2-4-5-3-1;;;;;;/h2-10H2,1H3;16H,1-9H2;1-4H2;;;;;;/q;;;;+1;;;;-1
InChIKeyHAKAEZBFJUAJPM-UHFFFAOYSA-N
XLogP2.55
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.65
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze lithium;alumane;ethyl 8-(3,3,3-trifluoropropyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate;hydride;oxolane;[8-(3,3,3-trifluoropropyl)-1,4-dioxaspiro[4.5]decan-8-yl]methanol with MolForge

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Related Compounds

lithium;alumane;ethyl 8-(3-methylbut-2-enyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate;hydride;[8-(3-methylbut-2-enyl)-1,4-dioxaspiro[4.5]decan-8-yl]methanol;oxolane
CID 159996544
ethyl 8-(3-iodopropyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 90037562
ethyl 8-(3-methylbut-2-enyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 139451395
ethyl 8-(methoxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 121279376
ethyl 8-benzyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 59218761
ethyl 8-ethoxy-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 129073640
ethyl 8-methyl-1,4-dioxaspiro[4.51]hexapentacontane-8-carboxylate
CID 139462864
ethyl 8-(phenylmethoxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 58399380
ethyl 2-(trifluoromethyl)oxetane-2-carboxylate
CID 90345789
ethyl 1-(morpholin-4-ylmethyl)cyclopropane-1-carboxylate
CID 68758464
ethyl 4-butylpiperidine-4-carboxylate;2,2,2-trifluoroacetic acid
CID 18318111
ethyl 8-(pyridin-4-yloxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 130300290

Frequently Asked Questions

What is the IUPAC name of lithium;alumane;ethyl 8-(3,3,3-trifluoropropyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate;hydride;oxolane;[8-(3,3,3-trifluoropropyl)-1,4-dioxaspiro[4.5]decan-8-yl]methanol?
The IUPAC name of lithium;alumane;ethyl 8-(3,3,3-trifluoropropyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate;hydride;oxolane;[8-(3,3,3-trifluoropropyl)-1,4-dioxaspiro[4.5]decan-8-yl]methanol (CID 158254956) is lithium;alumane;ethyl 8-(3,3,3-trifluoropropyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate;hydride;oxolane;[8-(3,3,3-trifluoropropyl)-1,4-dioxaspiro[4.5]decan-8-yl]methanol.
What is the SMILES notation for lithium;alumane;ethyl 8-(3,3,3-trifluoropropyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate;hydride;oxolane;[8-(3,3,3-trifluoropropyl)-1,4-dioxaspiro[4.5]decan-8-yl]methanol?
The canonical SMILES for lithium;alumane;ethyl 8-(3,3,3-trifluoropropyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate;hydride;oxolane;[8-(3,3,3-trifluoropropyl)-1,4-dioxaspiro[4.5]decan-8-yl]methanol is C1CCOC1.CCOC(=O)C1(CCC(F)(F)F)CCC2(CC1)OCCO2.OCC1(CCC(F)(F)F)CCC2(CC1)OCCO2.[AlH3].[H-].[Li+].
What is the InChIKey of lithium;alumane;ethyl 8-(3,3,3-trifluoropropyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate;hydride;oxolane;[8-(3,3,3-trifluoropropyl)-1,4-dioxaspiro[4.5]decan-8-yl]methanol?
The InChIKey is HAKAEZBFJUAJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3O4.C12H19F3O3.C4H8O.Al.Li.4H/c1-2-19-11(18)12(5-8-14(15,16)17)3-6-13(7-4-12)20-9-10-21-13;13-12(14,15)6-3-10(9-16)1-4-11(5-2-10)17-7-8-18-11;1-2-4-5-3-1;;;;;;/h2-10H2,1H3;16H,1-9H2;1-4H2;;;;;;/q;;;;+1;;;;-1.
What are the key properties of lithium;alumane;ethyl 8-(3,3,3-trifluoropropyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate;hydride;oxolane;[8-(3,3,3-trifluoropropyl)-1,4-dioxaspiro[4.5]decan-8-yl]methanol?
lithium;alumane;ethyl 8-(3,3,3-trifluoropropyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate;hydride;oxolane;[8-(3,3,3-trifluoropropyl)-1,4-dioxaspiro[4.5]decan-8-yl]methanol has a molecular weight of 688.65 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;alumane;ethyl 8-(3,3,3-trifluoropropyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate;hydride;oxolane;[8-(3,3,3-trifluoropropyl)-1,4-dioxaspiro[4.5]decan-8-yl]methanol is sourced from PubChem (CID 158254956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).