tert-butyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;tert-butyl 8-fluoro-1,4-dioxaspiro[4.5]decane-8-carboxylate;bis(tert-butyl 1-fluoro-4-hydroxycyclohexane-1-carboxylate);tert-butyl 1-fluoro-4-oxocyclohexane-1-carboxylate;1,4-dioxaspiro[4.5]decane-8-carbonitrile;1,4-dioxaspiro[4.5]decane-8-carboxylic acid;1,4-dioxaspiro[4.5]decan-8-one

C85H137F4NO26 — CID 158508084

IUPACtert-butyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;tert-butyl 8-fluoro-1,4-dioxaspiro[4.5]decane-8-carboxylate;bis(tert-butyl 1-fluoro-4-hydroxycyclohexane-1-carboxylate);tert-butyl 1-fluoro-4-oxocyclohexane-1-carboxylate;1,4-dioxaspiro[4.5]decane-8-carbonitrile;1,4-dioxaspiro[4.5]decane-8-carboxylic acid;1,4-dioxaspiro[4.5]decan-8-one
SMILESCC(C)(C)OC(=O)C1(F)CCC(=O)CC1.CC(C)(C)OC(=O)C1(F)CCC(O)CC1.CC(C)(C)OC(=O)C1(F)CCC(O)CC1.CC(C)(C)OC(=O)C1(F)CCC2(CC1)OCCO2.CC(C)(C)OC(=O)C1CCC2(CC1)OCCO2.N#CC1CCC2(CC1)OCCO2.O=C(O)C1CCC2(CC1)OCCO2.O=C1CCC2(CC1)OCCO2
InChIInChI=1S/C13H21FO4.C13H22O4.2C11H19FO3.C11H17FO3.C9H13NO2.C9H14O4.C8H12O3/c1-11(2,3)18-10(15)12(14)4-6-13(7-5-12)16-8-9-17-13;1-12(2,3)17-11(14)10-4-6-13(7-5-10)15-8-9-16-13;3*1-10(2,3)15-9(14)11(12)6-4-8(13)5-7-11;10-7-8-1-3-9(4-2-8)11-5-6-12-9;10-8(11)7-1-3-9(4-2-7)12-5-6-13-9;9-7-1-3-8(4-2-7)10-5-6-11-8/h4-9H2,1-3H3;10H,4-9H2,1-3H3;2*8,13H,4-7H2,1-3H3;4-7H2,1-3H3;8H,1-6H2;7H,1-6H2,(H,10,11);1-6H2
InChIKeyHKRYMVKIRSHQMA-UHFFFAOYSA-N
MW1665.00 g/mol
LogP14.06
Rot. Bonds6

About tert-butyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;tert-butyl 8-fluoro-1,4-dioxaspiro[4.5]decane-8-carboxylate;bis(tert-butyl 1-fluoro-4-hydroxycyclohexane-1-carboxylate);tert-butyl 1-fluoro-4-oxocyclohexane-1-carboxylate;1,4-dioxaspiro[4.5]decane-8-carbonitrile;1,4-dioxaspiro[4.5]decane-8-carboxylic acid;1,4-dioxaspiro[4.5]decan-8-one

tert-butyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;tert-butyl 8-fluoro-1,4-dioxaspiro[4.5]decane-8-carboxylate;bis(tert-butyl 1-fluoro-4-hydroxycyclohexane-1-carboxylate);tert-butyl 1-fluoro-4-oxocyclohexane-1-carboxylate;1,4-dioxaspiro[4.5]decane-8-carbonitrile;1,4-dioxaspiro[4.5]decane-8-carboxylic acid;1,4-dioxaspiro[4.5]decan-8-one (PubChem CID 158508084) has the molecular formula C85H137F4NO26 and a molecular weight of 1665.00 g/mol. Its IUPAC name is tert-butyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;tert-butyl 8-fluoro-1,4-dioxaspiro[4.5]decane-8-carboxylate;bis(tert-butyl 1-fluoro-4-hydroxycyclohexane-1-carboxylate);tert-butyl 1-fluoro-4-oxocyclohexane-1-carboxylate;1,4-dioxaspiro[4.5]decane-8-carbonitrile;1,4-dioxaspiro[4.5]decane-8-carboxylic acid;1,4-dioxaspiro[4.5]decan-8-one.

Molecular Properties

Compound Nametert-butyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;tert-butyl 8-fluoro-1,4-dioxaspiro[4.5]decane-8-carboxylate;bis(tert-butyl 1-fluoro-4-hydroxycyclohexane-1-carboxylate);tert-butyl 1-fluoro-4-oxocyclohexane-1-carboxylate;1,4-dioxaspiro[4.5]decane-8-carbonitrile;1,4-dioxaspiro[4.5]decane-8-carboxylic acid;1,4-dioxaspiro[4.5]decan-8-one
PubChem CID158508084
Molecular FormulaC85H137F4NO26
Molecular Weight1665.00 g/mol
Exact Mass1663.94
IUPAC Nametert-butyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;tert-butyl 8-fluoro-1,4-dioxaspiro[4.5]decane-8-carboxylate;bis(tert-butyl 1-fluoro-4-hydroxycyclohexane-1-carboxylate);tert-butyl 1-fluoro-4-oxocyclohexane-1-carboxylate;1,4-dioxaspiro[4.5]decane-8-carbonitrile;1,4-dioxaspiro[4.5]decane-8-carboxylic acid;1,4-dioxaspiro[4.5]decan-8-one
SMILESCC(C)(C)OC(=O)C1(F)CCC(=O)CC1.CC(C)(C)OC(=O)C1(F)CCC(O)CC1.CC(C)(C)OC(=O)C1(F)CCC(O)CC1.CC(C)(C)OC(=O)C1(F)CCC2(CC1)OCCO2.CC(C)(C)OC(=O)C1CCC2(CC1)OCCO2.N#CC1CCC2(CC1)OCCO2.O=C(O)C1CCC2(CC1)OCCO2.O=C1CCC2(CC1)OCCO2
InChIInChI=1S/C13H21FO4.C13H22O4.2C11H19FO3.C11H17FO3.C9H13NO2.C9H14O4.C8H12O3/c1-11(2,3)18-10(15)12(14)4-6-13(7-5-12)16-8-9-17-13;1-12(2,3)17-11(14)10-4-6-13(7-5-10)15-8-9-16-13;3*1-10(2,3)15-9(14)11(12)6-4-8(13)5-7-11;10-7-8-1-3-9(4-2-8)11-5-6-12-9;10-8(11)7-1-3-9(4-2-7)12-5-6-13-9;9-7-1-3-8(4-2-7)10-5-6-11-8/h4-9H2,1-3H3;10H,4-9H2,1-3H3;2*8,13H,4-7H2,1-3H3;4-7H2,1-3H3;8H,1-6H2;7H,1-6H2,(H,10,11);1-6H2
InChIKeyHKRYMVKIRSHQMA-UHFFFAOYSA-N
XLogP14.06
TPSA359.49 Ų
H-Bond Donors3
H-Bond Acceptors26
Rotatable Bonds6
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001665.00
LogP ≤ 514.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;tert-butyl 8-fluoro-1,4-dioxaspiro[4.5]decane-8-carboxylate;bis(tert-butyl 1-fluoro-4-hydroxycyclohexane-1-carboxylate);tert-butyl 1-fluoro-4-oxocyclohexane-1-carboxylate;1,4-dioxaspiro[4.5]decane-8-carbonitrile;1,4-dioxaspiro[4.5]decane-8-carboxylic acid;1,4-dioxaspiro[4.5]decan-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid;4-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid
CID 160522363
CID 158702371
CID 158702371
1,4-dioxaspiro[4.5]decan-8-one
CID 567415
4-O-tert-butyl 1-O-methyl 1-hydroxycyclohexane-1,4-dicarboxylate
CID 146665710
4-(1,4-dioxaspiro[4.5]decan-8-yl)cyclohexan-1-ol;4-(1,4-dioxaspiro[4.5]decan-8-yl)cyclohexan-1-one
CID 159910413
tert-butyl 2,2-difluoro-5-hydroxycyclohexane-1-carboxylate
CID 57058666
tert-butyl cyclopropanecarboxylate
CID 157212632
CID 87631094
CID 87631094
tert-butyl (3S)-4-hydroxy-3-methyl-2-oxa-1-azaspiro[4.5]decane-8-carboxylate
CID 170924654
tert-butyl 4-[(4-cyanopiperidin-1-yl)methyl]cyclohexane-1-carboxylate
CID 141128389
tert-butyl cyclopropanecarboxylate;oxane
CID 142447731
tert-butyl spiro[2.4]heptane-6-carboxylate
CID 141217808

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;tert-butyl 8-fluoro-1,4-dioxaspiro[4.5]decane-8-carboxylate;bis(tert-butyl 1-fluoro-4-hydroxycyclohexane-1-carboxylate);tert-butyl 1-fluoro-4-oxocyclohexane-1-carboxylate;1,4-dioxaspiro[4.5]decane-8-carbonitrile;1,4-dioxaspiro[4.5]decane-8-carboxylic acid;1,4-dioxaspiro[4.5]decan-8-one?
The IUPAC name of tert-butyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;tert-butyl 8-fluoro-1,4-dioxaspiro[4.5]decane-8-carboxylate;bis(tert-butyl 1-fluoro-4-hydroxycyclohexane-1-carboxylate);tert-butyl 1-fluoro-4-oxocyclohexane-1-carboxylate;1,4-dioxaspiro[4.5]decane-8-carbonitrile;1,4-dioxaspiro[4.5]decane-8-carboxylic acid;1,4-dioxaspiro[4.5]decan-8-one (CID 158508084) is tert-butyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;tert-butyl 8-fluoro-1,4-dioxaspiro[4.5]decane-8-carboxylate;bis(tert-butyl 1-fluoro-4-hydroxycyclohexane-1-carboxylate);tert-butyl 1-fluoro-4-oxocyclohexane-1-carboxylate;1,4-dioxaspiro[4.5]decane-8-carbonitrile;1,4-dioxaspiro[4.5]decane-8-carboxylic acid;1,4-dioxaspiro[4.5]decan-8-one.
What is the SMILES notation for tert-butyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;tert-butyl 8-fluoro-1,4-dioxaspiro[4.5]decane-8-carboxylate;bis(tert-butyl 1-fluoro-4-hydroxycyclohexane-1-carboxylate);tert-butyl 1-fluoro-4-oxocyclohexane-1-carboxylate;1,4-dioxaspiro[4.5]decane-8-carbonitrile;1,4-dioxaspiro[4.5]decane-8-carboxylic acid;1,4-dioxaspiro[4.5]decan-8-one?
The canonical SMILES for tert-butyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;tert-butyl 8-fluoro-1,4-dioxaspiro[4.5]decane-8-carboxylate;bis(tert-butyl 1-fluoro-4-hydroxycyclohexane-1-carboxylate);tert-butyl 1-fluoro-4-oxocyclohexane-1-carboxylate;1,4-dioxaspiro[4.5]decane-8-carbonitrile;1,4-dioxaspiro[4.5]decane-8-carboxylic acid;1,4-dioxaspiro[4.5]decan-8-one is CC(C)(C)OC(=O)C1(F)CCC(=O)CC1.CC(C)(C)OC(=O)C1(F)CCC(O)CC1.CC(C)(C)OC(=O)C1(F)CCC(O)CC1.CC(C)(C)OC(=O)C1(F)CCC2(CC1)OCCO2.CC(C)(C)OC(=O)C1CCC2(CC1)OCCO2.N#CC1CCC2(CC1)OCCO2.O=C(O)C1CCC2(CC1)OCCO2.O=C1CCC2(CC1)OCCO2.
What is the InChIKey of tert-butyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;tert-butyl 8-fluoro-1,4-dioxaspiro[4.5]decane-8-carboxylate;bis(tert-butyl 1-fluoro-4-hydroxycyclohexane-1-carboxylate);tert-butyl 1-fluoro-4-oxocyclohexane-1-carboxylate;1,4-dioxaspiro[4.5]decane-8-carbonitrile;1,4-dioxaspiro[4.5]decane-8-carboxylic acid;1,4-dioxaspiro[4.5]decan-8-one?
The InChIKey is HKRYMVKIRSHQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FO4.C13H22O4.2C11H19FO3.C11H17FO3.C9H13NO2.C9H14O4.C8H12O3/c1-11(2,3)18-10(15)12(14)4-6-13(7-5-12)16-8-9-17-13;1-12(2,3)17-11(14)10-4-6-13(7-5-10)15-8-9-16-13;3*1-10(2,3)15-9(14)11(12)6-4-8(13)5-7-11;10-7-8-1-3-9(4-2-8)11-5-6-12-9;10-8(11)7-1-3-9(4-2-7)12-5-6-13-9;9-7-1-3-8(4-2-7)10-5-6-11-8/h4-9H2,1-3H3;10H,4-9H2,1-3H3;2*8,13H,4-7H2,1-3H3;4-7H2,1-3H3;8H,1-6H2;7H,1-6H2,(H,10,11);1-6H2.
What are the key properties of tert-butyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;tert-butyl 8-fluoro-1,4-dioxaspiro[4.5]decane-8-carboxylate;bis(tert-butyl 1-fluoro-4-hydroxycyclohexane-1-carboxylate);tert-butyl 1-fluoro-4-oxocyclohexane-1-carboxylate;1,4-dioxaspiro[4.5]decane-8-carbonitrile;1,4-dioxaspiro[4.5]decane-8-carboxylic acid;1,4-dioxaspiro[4.5]decan-8-one?
tert-butyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;tert-butyl 8-fluoro-1,4-dioxaspiro[4.5]decane-8-carboxylate;bis(tert-butyl 1-fluoro-4-hydroxycyclohexane-1-carboxylate);tert-butyl 1-fluoro-4-oxocyclohexane-1-carboxylate;1,4-dioxaspiro[4.5]decane-8-carbonitrile;1,4-dioxaspiro[4.5]decane-8-carboxylic acid;1,4-dioxaspiro[4.5]decan-8-one has a molecular weight of 1665.00 g/mol, XLogP of 14.06, 6 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;tert-butyl 8-fluoro-1,4-dioxaspiro[4.5]decane-8-carboxylate;bis(tert-butyl 1-fluoro-4-hydroxycyclohexane-1-carboxylate);tert-butyl 1-fluoro-4-oxocyclohexane-1-carboxylate;1,4-dioxaspiro[4.5]decane-8-carbonitrile;1,4-dioxaspiro[4.5]decane-8-carboxylic acid;1,4-dioxaspiro[4.5]decan-8-one is sourced from PubChem (CID 158508084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).