(1'-acetyloxy-2',6'-diethyl-2',3',6,6'-tetramethylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-8-yl)methyl acetate;benzyl (3,8,10-triethyl-8,10,11-trimethyl-9-phenylmethoxycarbonyloxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl carbonate;dodecyl 1',7-diacetyloxy-2',6'-diethyl-2',3',6'-trimethylspiro[1,3-benzodioxole-2,4'-piperidine]-5-carboxylate

C94H139N3O22 — CID 157452457

IUPAC(1'-acetyloxy-2',6'-diethyl-2',3',6,6'-tetramethylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-8-yl)methyl acetate;benzyl (3,8,10-triethyl-8,10,11-trimethyl-9-phenylmethoxycarbonyloxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl carbonate;dodecyl 1',7-diacetyloxy-2',6'-diethyl-2',3',6'-trimethylspiro[1,3-benzodioxole-2,4'-piperidine]-5-carboxylate
SMILESCCC1(C)CC2(OCc3cc(C)cc(COC(C)=O)c3O2)C(C)C(C)(CC)N1OC(C)=O.CCC1(COC(=O)OCc2ccccc2)COC2(CC(C)(CC)N(OC(=O)OCc3ccccc3)C(C)(CC)C2C)OC1.CCCCCCCCCCCCOC(=O)c1cc(OC(C)=O)c2c(c1)OC1(CC(C)(CC)N(OC(C)=O)C(C)(CC)C1C)O2
InChIInChI=1S/C35H55NO8.C34H47NO8.C25H37NO6/c1-9-12-13-14-15-16-17-18-19-20-21-40-32(39)28-22-29(41-26(5)37)31-30(23-28)42-35(43-31)24-33(7,10-2)36(44-27(6)38)34(8,11-3)25(35)4;1-7-31(5)22-34(26(4)32(6,8-2)35(31)43-30(37)39-21-28-18-14-11-15-19-28)41-24-33(9-3,25-42-34)23-40-29(36)38-20-27-16-12-10-13-17-27;1-9-23(7)15-25(17(4)24(8,10-2)26(23)32-19(6)28)30-14-21-12-16(3)11-20(22(21)31-25)13-29-18(5)27/h22-23,25H,9-21,24H2,1-8H3;10-19,26H,7-9,20-25H2,1-6H3;11-12,17H,9-10,13-15H2,1-8H3
InChIKeyBSYOLFZQTPMMQK-UHFFFAOYSA-N
MW1663.14 g/mol
LogP20.56
Rot. Bonds31

About (1'-acetyloxy-2',6'-diethyl-2',3',6,6'-tetramethylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-8-yl)methyl acetate;benzyl (3,8,10-triethyl-8,10,11-trimethyl-9-phenylmethoxycarbonyloxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl carbonate;dodecyl 1',7-diacetyloxy-2',6'-diethyl-2',3',6'-trimethylspiro[1,3-benzodioxole-2,4'-piperidine]-5-carboxylate

(1'-acetyloxy-2',6'-diethyl-2',3',6,6'-tetramethylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-8-yl)methyl acetate;benzyl (3,8,10-triethyl-8,10,11-trimethyl-9-phenylmethoxycarbonyloxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl carbonate;dodecyl 1',7-diacetyloxy-2',6'-diethyl-2',3',6'-trimethylspiro[1,3-benzodioxole-2,4'-piperidine]-5-carboxylate (PubChem CID 157452457) has the molecular formula C94H139N3O22 and a molecular weight of 1663.14 g/mol. Its IUPAC name is (1'-acetyloxy-2',6'-diethyl-2',3',6,6'-tetramethylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-8-yl)methyl acetate;benzyl (3,8,10-triethyl-8,10,11-trimethyl-9-phenylmethoxycarbonyloxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl carbonate;dodecyl 1',7-diacetyloxy-2',6'-diethyl-2',3',6'-trimethylspiro[1,3-benzodioxole-2,4'-piperidine]-5-carboxylate.

Molecular Properties

Compound Name(1'-acetyloxy-2',6'-diethyl-2',3',6,6'-tetramethylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-8-yl)methyl acetate;benzyl (3,8,10-triethyl-8,10,11-trimethyl-9-phenylmethoxycarbonyloxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl carbonate;dodecyl 1',7-diacetyloxy-2',6'-diethyl-2',3',6'-trimethylspiro[1,3-benzodioxole-2,4'-piperidine]-5-carboxylate
PubChem CID157452457
Molecular FormulaC94H139N3O22
Molecular Weight1663.14 g/mol
Exact Mass1661.99
IUPAC Name(1'-acetyloxy-2',6'-diethyl-2',3',6,6'-tetramethylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-8-yl)methyl acetate;benzyl (3,8,10-triethyl-8,10,11-trimethyl-9-phenylmethoxycarbonyloxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl carbonate;dodecyl 1',7-diacetyloxy-2',6'-diethyl-2',3',6'-trimethylspiro[1,3-benzodioxole-2,4'-piperidine]-5-carboxylate
SMILESCCC1(C)CC2(OCc3cc(C)cc(COC(C)=O)c3O2)C(C)C(C)(CC)N1OC(C)=O.CCC1(COC(=O)OCc2ccccc2)COC2(CC(C)(CC)N(OC(=O)OCc3ccccc3)C(C)(CC)C2C)OC1.CCCCCCCCCCCCOC(=O)c1cc(OC(C)=O)c2c(c1)OC1(CC(C)(CC)N(OC(C)=O)C(C)(CC)C1C)O2
InChIInChI=1S/C35H55NO8.C34H47NO8.C25H37NO6/c1-9-12-13-14-15-16-17-18-19-20-21-40-32(39)28-22-29(41-26(5)37)31-30(23-28)42-35(43-31)24-33(7,10-2)36(44-27(6)38)34(8,11-3)25(35)4;1-7-31(5)22-34(26(4)32(6,8-2)35(31)43-30(37)39-21-28-18-14-11-15-19-28)41-24-33(9-3,25-42-34)23-40-29(36)38-20-27-16-12-10-13-17-27;1-9-23(7)15-25(17(4)24(8,10-2)26(23)32-19(6)28)30-14-21-12-16(3)11-20(22(21)31-25)13-29-18(5)27/h22-23,25H,9-21,24H2,1-8H3;10-19,26H,7-9,20-25H2,1-6H3;11-12,17H,9-10,13-15H2,1-8H3
InChIKeyBSYOLFZQTPMMQK-UHFFFAOYSA-N
XLogP20.56
TPSA267.66 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds31
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001663.14
LogP ≤ 520.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze (1'-acetyloxy-2',6'-diethyl-2',3',6,6'-tetramethylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-8-yl)methyl acetate;benzyl (3,8,10-triethyl-8,10,11-trimethyl-9-phenylmethoxycarbonyloxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl carbonate;dodecyl 1',7-diacetyloxy-2',6'-diethyl-2',3',6'-trimethylspiro[1,3-benzodioxole-2,4'-piperidine]-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'-acetyloxy-2',6'-diethyl-2',3',6,6'-tetramethylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-8-yl)methyl acetate;benzyl (3,8,10-triethyl-8,10,11-trimethyl-9-phenylmethoxycarbonyloxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl carbonate;dodecyl 1',7-diacetyloxy-2',6'-diethyl-2',3',6'-trimethylspiro[1,3-benzodioxole-2,4'-piperidine]-5-carboxylate?
The IUPAC name of (1'-acetyloxy-2',6'-diethyl-2',3',6,6'-tetramethylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-8-yl)methyl acetate;benzyl (3,8,10-triethyl-8,10,11-trimethyl-9-phenylmethoxycarbonyloxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl carbonate;dodecyl 1',7-diacetyloxy-2',6'-diethyl-2',3',6'-trimethylspiro[1,3-benzodioxole-2,4'-piperidine]-5-carboxylate (CID 157452457) is (1'-acetyloxy-2',6'-diethyl-2',3',6,6'-tetramethylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-8-yl)methyl acetate;benzyl (3,8,10-triethyl-8,10,11-trimethyl-9-phenylmethoxycarbonyloxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl carbonate;dodecyl 1',7-diacetyloxy-2',6'-diethyl-2',3',6'-trimethylspiro[1,3-benzodioxole-2,4'-piperidine]-5-carboxylate.
What is the SMILES notation for (1'-acetyloxy-2',6'-diethyl-2',3',6,6'-tetramethylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-8-yl)methyl acetate;benzyl (3,8,10-triethyl-8,10,11-trimethyl-9-phenylmethoxycarbonyloxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl carbonate;dodecyl 1',7-diacetyloxy-2',6'-diethyl-2',3',6'-trimethylspiro[1,3-benzodioxole-2,4'-piperidine]-5-carboxylate?
The canonical SMILES for (1'-acetyloxy-2',6'-diethyl-2',3',6,6'-tetramethylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-8-yl)methyl acetate;benzyl (3,8,10-triethyl-8,10,11-trimethyl-9-phenylmethoxycarbonyloxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl carbonate;dodecyl 1',7-diacetyloxy-2',6'-diethyl-2',3',6'-trimethylspiro[1,3-benzodioxole-2,4'-piperidine]-5-carboxylate is CCC1(C)CC2(OCc3cc(C)cc(COC(C)=O)c3O2)C(C)C(C)(CC)N1OC(C)=O.CCC1(COC(=O)OCc2ccccc2)COC2(CC(C)(CC)N(OC(=O)OCc3ccccc3)C(C)(CC)C2C)OC1.CCCCCCCCCCCCOC(=O)c1cc(OC(C)=O)c2c(c1)OC1(CC(C)(CC)N(OC(C)=O)C(C)(CC)C1C)O2.
What is the InChIKey of (1'-acetyloxy-2',6'-diethyl-2',3',6,6'-tetramethylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-8-yl)methyl acetate;benzyl (3,8,10-triethyl-8,10,11-trimethyl-9-phenylmethoxycarbonyloxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl carbonate;dodecyl 1',7-diacetyloxy-2',6'-diethyl-2',3',6'-trimethylspiro[1,3-benzodioxole-2,4'-piperidine]-5-carboxylate?
The InChIKey is BSYOLFZQTPMMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H55NO8.C34H47NO8.C25H37NO6/c1-9-12-13-14-15-16-17-18-19-20-21-40-32(39)28-22-29(41-26(5)37)31-30(23-28)42-35(43-31)24-33(7,10-2)36(44-27(6)38)34(8,11-3)25(35)4;1-7-31(5)22-34(26(4)32(6,8-2)35(31)43-30(37)39-21-28-18-14-11-15-19-28)41-24-33(9-3,25-42-34)23-40-29(36)38-20-27-16-12-10-13-17-27;1-9-23(7)15-25(17(4)24(8,10-2)26(23)32-19(6)28)30-14-21-12-16(3)11-20(22(21)31-25)13-29-18(5)27/h22-23,25H,9-21,24H2,1-8H3;10-19,26H,7-9,20-25H2,1-6H3;11-12,17H,9-10,13-15H2,1-8H3.
What are the key properties of (1'-acetyloxy-2',6'-diethyl-2',3',6,6'-tetramethylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-8-yl)methyl acetate;benzyl (3,8,10-triethyl-8,10,11-trimethyl-9-phenylmethoxycarbonyloxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl carbonate;dodecyl 1',7-diacetyloxy-2',6'-diethyl-2',3',6'-trimethylspiro[1,3-benzodioxole-2,4'-piperidine]-5-carboxylate?
(1'-acetyloxy-2',6'-diethyl-2',3',6,6'-tetramethylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-8-yl)methyl acetate;benzyl (3,8,10-triethyl-8,10,11-trimethyl-9-phenylmethoxycarbonyloxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl carbonate;dodecyl 1',7-diacetyloxy-2',6'-diethyl-2',3',6'-trimethylspiro[1,3-benzodioxole-2,4'-piperidine]-5-carboxylate has a molecular weight of 1663.14 g/mol, XLogP of 20.56, 31 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (1'-acetyloxy-2',6'-diethyl-2',3',6,6'-tetramethylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-8-yl)methyl acetate;benzyl (3,8,10-triethyl-8,10,11-trimethyl-9-phenylmethoxycarbonyloxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl carbonate;dodecyl 1',7-diacetyloxy-2',6'-diethyl-2',3',6'-trimethylspiro[1,3-benzodioxole-2,4'-piperidine]-5-carboxylate is sourced from PubChem (CID 157452457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).