1,4-dioxaspiro[4.5]decan-8-ylmethanol;ethane-1,2-diol;ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 4-oxocyclohexane-1-carboxylate;methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-[4-(phenylmethoxymethyl)cyclohexen-1-yl]pyrazin-2-yl]-2-fluorobenzoate;(4-methylcyclohex-3-en-1-yl)methoxymethylbenzene;4-(phenylmethoxymethyl)cyclohexan-1-one

C117H149BrF3N9O23 — CID 157077033

IUPAC1,4-dioxaspiro[4.5]decan-8-ylmethanol;ethane-1,2-diol;ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 4-oxocyclohexane-1-carboxylate;methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-[4-(phenylmethoxymethyl)cyclohexen-1-yl]pyrazin-2-yl]-2-fluorobenzoate;(4-methylcyclohex-3-en-1-yl)methoxymethylbenzene;4-(phenylmethoxymethyl)cyclohexan-1-one
SMILESCC1=CCC(COCc2ccccc2)CC1.CCOC(=O)C1CCC(=O)CC1.CCOC(=O)C1CCC2(CC1)OCCO2.COC(=O)c1ccc(-c2nc(Br)cnc2N)cc1F.COC(=O)c1ccc(-c2nc(C3=CCC(COCc4ccccc4)CC3)cnc2N)cc1F.COC(=O)c1ccc(-c2nc(C3CCC(CO)CC3)cnc2N)cc1F.O=C1CCC(COCc2ccccc2)CC1.OCC1CCC2(CC1)OCCO2.OCCO
InChIInChI=1S/C26H26FN3O3.C19H22FN3O3.C15H20O.C14H18O2.C12H9BrFN3O2.C11H18O4.C9H16O3.C9H14O3.C2H6O2/c1-32-26(31)21-12-11-20(13-22(21)27)24-25(28)29-14-23(30-24)19-9-7-18(8-10-19)16-33-15-17-5-3-2-4-6-17;1-26-19(25)14-7-6-13(8-15(14)20)17-18(21)22-9-16(23-17)12-4-2-11(10-24)3-5-12;1-13-7-9-15(10-8-13)12-16-11-14-5-3-2-4-6-14;15-14-8-6-13(7-9-14)11-16-10-12-4-2-1-3-5-12;1-19-12(18)7-3-2-6(4-8(7)14)10-11(15)16-5-9(13)17-10;1-2-13-10(12)9-3-5-11(6-4-9)14-7-8-15-11;10-7-8-1-3-9(4-2-8)11-5-6-12-9;1-2-12-9(11)7-3-5-8(10)6-4-7;3-1-2-4/h2-6,9,11-14,18H,7-8,10,15-16H2,1H3,(H2,28,29);6-9,11-12,24H,2-5,10H2,1H3,(H2,21,22);2-7,15H,8-12H2,1H3;1-5,13H,6-11H2;2-5H,1H3,(H2,15,16);9H,2-8H2,1H3;8,10H,1-7H2;7H,2-6H2,1H3;3-4H,1-2H2
InChIKeyADBZCPQKEPCLJS-UHFFFAOYSA-N
MW2186.42 g/mol
LogP19.97
Rot. Bonds27

About 1,4-dioxaspiro[4.5]decan-8-ylmethanol;ethane-1,2-diol;ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 4-oxocyclohexane-1-carboxylate;methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-[4-(phenylmethoxymethyl)cyclohexen-1-yl]pyrazin-2-yl]-2-fluorobenzoate;(4-methylcyclohex-3-en-1-yl)methoxymethylbenzene;4-(phenylmethoxymethyl)cyclohexan-1-one

1,4-dioxaspiro[4.5]decan-8-ylmethanol;ethane-1,2-diol;ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 4-oxocyclohexane-1-carboxylate;methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-[4-(phenylmethoxymethyl)cyclohexen-1-yl]pyrazin-2-yl]-2-fluorobenzoate;(4-methylcyclohex-3-en-1-yl)methoxymethylbenzene;4-(phenylmethoxymethyl)cyclohexan-1-one (PubChem CID 157077033) has the molecular formula C117H149BrF3N9O23 and a molecular weight of 2186.42 g/mol. Its IUPAC name is 1,4-dioxaspiro[4.5]decan-8-ylmethanol;ethane-1,2-diol;ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 4-oxocyclohexane-1-carboxylate;methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-[4-(phenylmethoxymethyl)cyclohexen-1-yl]pyrazin-2-yl]-2-fluorobenzoate;(4-methylcyclohex-3-en-1-yl)methoxymethylbenzene;4-(phenylmethoxymethyl)cyclohexan-1-one.

Molecular Properties

Compound Name1,4-dioxaspiro[4.5]decan-8-ylmethanol;ethane-1,2-diol;ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 4-oxocyclohexane-1-carboxylate;methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-[4-(phenylmethoxymethyl)cyclohexen-1-yl]pyrazin-2-yl]-2-fluorobenzoate;(4-methylcyclohex-3-en-1-yl)methoxymethylbenzene;4-(phenylmethoxymethyl)cyclohexan-1-one
PubChem CID157077033
Molecular FormulaC117H149BrF3N9O23
Molecular Weight2186.42 g/mol
Exact Mass2183.99
IUPAC Name1,4-dioxaspiro[4.5]decan-8-ylmethanol;ethane-1,2-diol;ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 4-oxocyclohexane-1-carboxylate;methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-[4-(phenylmethoxymethyl)cyclohexen-1-yl]pyrazin-2-yl]-2-fluorobenzoate;(4-methylcyclohex-3-en-1-yl)methoxymethylbenzene;4-(phenylmethoxymethyl)cyclohexan-1-one
SMILESCC1=CCC(COCc2ccccc2)CC1.CCOC(=O)C1CCC(=O)CC1.CCOC(=O)C1CCC2(CC1)OCCO2.COC(=O)c1ccc(-c2nc(Br)cnc2N)cc1F.COC(=O)c1ccc(-c2nc(C3=CCC(COCc4ccccc4)CC3)cnc2N)cc1F.COC(=O)c1ccc(-c2nc(C3CCC(CO)CC3)cnc2N)cc1F.O=C1CCC(COCc2ccccc2)CC1.OCC1CCC2(CC1)OCCO2.OCCO
InChIInChI=1S/C26H26FN3O3.C19H22FN3O3.C15H20O.C14H18O2.C12H9BrFN3O2.C11H18O4.C9H16O3.C9H14O3.C2H6O2/c1-32-26(31)21-12-11-20(13-22(21)27)24-25(28)29-14-23(30-24)19-9-7-18(8-10-19)16-33-15-17-5-3-2-4-6-17;1-26-19(25)14-7-6-13(8-15(14)20)17-18(21)22-9-16(23-17)12-4-2-11(10-24)3-5-12;1-13-7-9-15(10-8-13)12-16-11-14-5-3-2-4-6-14;15-14-8-6-13(7-9-14)11-16-10-12-4-2-1-3-5-12;1-19-12(18)7-3-2-6(4-8(7)14)10-11(15)16-5-9(13)17-10;1-2-13-10(12)9-3-5-11(6-4-9)14-7-8-15-11;10-7-8-1-3-9(4-2-8)11-5-6-12-9;1-2-12-9(11)7-3-5-8(10)6-4-7;3-1-2-4/h2-6,9,11-14,18H,7-8,10,15-16H2,1H3,(H2,28,29);6-9,11-12,24H,2-5,10H2,1H3,(H2,21,22);2-7,15H,8-12H2,1H3;1-5,13H,6-11H2;2-5H,1H3,(H2,15,16);9H,2-8H2,1H3;8,10H,1-7H2;7H,2-6H2,1H3;3-4H,1-2H2
InChIKeyADBZCPQKEPCLJS-UHFFFAOYSA-N
XLogP19.97
TPSA466.57 Ų
H-Bond Donors7
H-Bond Acceptors32
Rotatable Bonds27
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002186.42
LogP ≤ 519.97
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze 1,4-dioxaspiro[4.5]decan-8-ylmethanol;ethane-1,2-diol;ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 4-oxocyclohexane-1-carboxylate;methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-[4-(phenylmethoxymethyl)cyclohexen-1-yl]pyrazin-2-yl]-2-fluorobenzoate;(4-methylcyclohex-3-en-1-yl)methoxymethylbenzene;4-(phenylmethoxymethyl)cyclohexan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxaspiro[4.5]decan-8-ylmethanol;ethane-1,2-diol;ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 4-oxocyclohexane-1-carboxylate;methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-[4-(phenylmethoxymethyl)cyclohexen-1-yl]pyrazin-2-yl]-2-fluorobenzoate;(4-methylcyclohex-3-en-1-yl)methoxymethylbenzene;4-(phenylmethoxymethyl)cyclohexan-1-one?
The IUPAC name of 1,4-dioxaspiro[4.5]decan-8-ylmethanol;ethane-1,2-diol;ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 4-oxocyclohexane-1-carboxylate;methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-[4-(phenylmethoxymethyl)cyclohexen-1-yl]pyrazin-2-yl]-2-fluorobenzoate;(4-methylcyclohex-3-en-1-yl)methoxymethylbenzene;4-(phenylmethoxymethyl)cyclohexan-1-one (CID 157077033) is 1,4-dioxaspiro[4.5]decan-8-ylmethanol;ethane-1,2-diol;ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 4-oxocyclohexane-1-carboxylate;methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-[4-(phenylmethoxymethyl)cyclohexen-1-yl]pyrazin-2-yl]-2-fluorobenzoate;(4-methylcyclohex-3-en-1-yl)methoxymethylbenzene;4-(phenylmethoxymethyl)cyclohexan-1-one.
What is the SMILES notation for 1,4-dioxaspiro[4.5]decan-8-ylmethanol;ethane-1,2-diol;ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 4-oxocyclohexane-1-carboxylate;methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-[4-(phenylmethoxymethyl)cyclohexen-1-yl]pyrazin-2-yl]-2-fluorobenzoate;(4-methylcyclohex-3-en-1-yl)methoxymethylbenzene;4-(phenylmethoxymethyl)cyclohexan-1-one?
The canonical SMILES for 1,4-dioxaspiro[4.5]decan-8-ylmethanol;ethane-1,2-diol;ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 4-oxocyclohexane-1-carboxylate;methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-[4-(phenylmethoxymethyl)cyclohexen-1-yl]pyrazin-2-yl]-2-fluorobenzoate;(4-methylcyclohex-3-en-1-yl)methoxymethylbenzene;4-(phenylmethoxymethyl)cyclohexan-1-one is CC1=CCC(COCc2ccccc2)CC1.CCOC(=O)C1CCC(=O)CC1.CCOC(=O)C1CCC2(CC1)OCCO2.COC(=O)c1ccc(-c2nc(Br)cnc2N)cc1F.COC(=O)c1ccc(-c2nc(C3=CCC(COCc4ccccc4)CC3)cnc2N)cc1F.COC(=O)c1ccc(-c2nc(C3CCC(CO)CC3)cnc2N)cc1F.O=C1CCC(COCc2ccccc2)CC1.OCC1CCC2(CC1)OCCO2.OCCO.
What is the InChIKey of 1,4-dioxaspiro[4.5]decan-8-ylmethanol;ethane-1,2-diol;ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 4-oxocyclohexane-1-carboxylate;methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-[4-(phenylmethoxymethyl)cyclohexen-1-yl]pyrazin-2-yl]-2-fluorobenzoate;(4-methylcyclohex-3-en-1-yl)methoxymethylbenzene;4-(phenylmethoxymethyl)cyclohexan-1-one?
The InChIKey is ADBZCPQKEPCLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O3.C19H22FN3O3.C15H20O.C14H18O2.C12H9BrFN3O2.C11H18O4.C9H16O3.C9H14O3.C2H6O2/c1-32-26(31)21-12-11-20(13-22(21)27)24-25(28)29-14-23(30-24)19-9-7-18(8-10-19)16-33-15-17-5-3-2-4-6-17;1-26-19(25)14-7-6-13(8-15(14)20)17-18(21)22-9-16(23-17)12-4-2-11(10-24)3-5-12;1-13-7-9-15(10-8-13)12-16-11-14-5-3-2-4-6-14;15-14-8-6-13(7-9-14)11-16-10-12-4-2-1-3-5-12;1-19-12(18)7-3-2-6(4-8(7)14)10-11(15)16-5-9(13)17-10;1-2-13-10(12)9-3-5-11(6-4-9)14-7-8-15-11;10-7-8-1-3-9(4-2-8)11-5-6-12-9;1-2-12-9(11)7-3-5-8(10)6-4-7;3-1-2-4/h2-6,9,11-14,18H,7-8,10,15-16H2,1H3,(H2,28,29);6-9,11-12,24H,2-5,10H2,1H3,(H2,21,22);2-7,15H,8-12H2,1H3;1-5,13H,6-11H2;2-5H,1H3,(H2,15,16);9H,2-8H2,1H3;8,10H,1-7H2;7H,2-6H2,1H3;3-4H,1-2H2.
What are the key properties of 1,4-dioxaspiro[4.5]decan-8-ylmethanol;ethane-1,2-diol;ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 4-oxocyclohexane-1-carboxylate;methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-[4-(phenylmethoxymethyl)cyclohexen-1-yl]pyrazin-2-yl]-2-fluorobenzoate;(4-methylcyclohex-3-en-1-yl)methoxymethylbenzene;4-(phenylmethoxymethyl)cyclohexan-1-one?
1,4-dioxaspiro[4.5]decan-8-ylmethanol;ethane-1,2-diol;ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 4-oxocyclohexane-1-carboxylate;methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-[4-(phenylmethoxymethyl)cyclohexen-1-yl]pyrazin-2-yl]-2-fluorobenzoate;(4-methylcyclohex-3-en-1-yl)methoxymethylbenzene;4-(phenylmethoxymethyl)cyclohexan-1-one has a molecular weight of 2186.42 g/mol, XLogP of 19.97, 27 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxaspiro[4.5]decan-8-ylmethanol;ethane-1,2-diol;ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 4-oxocyclohexane-1-carboxylate;methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-[4-(phenylmethoxymethyl)cyclohexen-1-yl]pyrazin-2-yl]-2-fluorobenzoate;(4-methylcyclohex-3-en-1-yl)methoxymethylbenzene;4-(phenylmethoxymethyl)cyclohexan-1-one is sourced from PubChem (CID 157077033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).