1-[(3-ethyl-8,8,10,10-tetramethyl-9-undecoxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methoxycarbonyloxy]propan-2-yl (3-ethyl-8,8,10,10-tetramethyl-9-undecoxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl carbonate

C57H106N2O12 — CID 88871427

IUPAC1-[(3-ethyl-8,8,10,10-tetramethyl-9-undecoxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methoxycarbonyloxy]propan-2-yl (3-ethyl-8,8,10,10-tetramethyl-9-undecoxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl carbonate
SMILESCCCCCCCCCCCON1C(C)(C)CC2(CC1(C)C)OCC(CC)(COC(=O)OCC(C)OC(=O)OCC1(CC)COC3(CC(C)(C)N(OCCCCCCCCCCC)C(C)(C)C3)OC1)CO2
InChIInChI=1S/C57H106N2O12/c1-14-18-20-22-24-26-28-30-32-34-69-58-50(6,7)37-56(38-51(58,8)9)65-43-54(16-3,44-66-56)41-63-48(60)62-36-47(5)71-49(61)64-42-55(17-4)45-67-57(68-46-55)39-52(10,11)59(53(12,13)40-57)70-35-33-31-29-27-25-23-21-19-15-2/h47H,14-46H2,1-13H3
InChIKeyAWDLJRILPVFHET-UHFFFAOYSA-N
MW1011.48 g/mol
LogP14.19
Rot. Bonds31

About 1-[(3-ethyl-8,8,10,10-tetramethyl-9-undecoxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methoxycarbonyloxy]propan-2-yl (3-ethyl-8,8,10,10-tetramethyl-9-undecoxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl carbonate

1-[(3-ethyl-8,8,10,10-tetramethyl-9-undecoxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methoxycarbonyloxy]propan-2-yl (3-ethyl-8,8,10,10-tetramethyl-9-undecoxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl carbonate (PubChem CID 88871427) has the molecular formula C57H106N2O12 and a molecular weight of 1011.48 g/mol. Its IUPAC name is 1-[(3-ethyl-8,8,10,10-tetramethyl-9-undecoxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methoxycarbonyloxy]propan-2-yl (3-ethyl-8,8,10,10-tetramethyl-9-undecoxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl carbonate.

Molecular Properties

Compound Name1-[(3-ethyl-8,8,10,10-tetramethyl-9-undecoxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methoxycarbonyloxy]propan-2-yl (3-ethyl-8,8,10,10-tetramethyl-9-undecoxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl carbonate
PubChem CID88871427
Molecular FormulaC57H106N2O12
Molecular Weight1011.48 g/mol
Exact Mass1010.77
IUPAC Name1-[(3-ethyl-8,8,10,10-tetramethyl-9-undecoxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methoxycarbonyloxy]propan-2-yl (3-ethyl-8,8,10,10-tetramethyl-9-undecoxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl carbonate
SMILESCCCCCCCCCCCON1C(C)(C)CC2(CC1(C)C)OCC(CC)(COC(=O)OCC(C)OC(=O)OCC1(CC)COC3(CC(C)(C)N(OCCCCCCCCCCC)C(C)(C)C3)OC1)CO2
InChIInChI=1S/C57H106N2O12/c1-14-18-20-22-24-26-28-30-32-34-69-58-50(6,7)37-56(38-51(58,8)9)65-43-54(16-3,44-66-56)41-63-48(60)62-36-47(5)71-49(61)64-42-55(17-4)45-67-57(68-46-55)39-52(10,11)59(53(12,13)40-57)70-35-33-31-29-27-25-23-21-19-15-2/h47H,14-46H2,1-13H3
InChIKeyAWDLJRILPVFHET-UHFFFAOYSA-N
XLogP14.19
TPSA132.92 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds31
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001011.48
LogP ≤ 514.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-[(3-ethyl-8,8,10,10-tetramethyl-9-undecoxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methoxycarbonyloxy]propan-2-yl (3-ethyl-8,8,10,10-tetramethyl-9-undecoxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl carbonate with MolForge

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Related Compounds

(3-ethyl-9-hydroxy-8,8,10,10-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl acetate
CID 139888921
1-(2-ethylhexoxycarbonyloxy)propan-2-yl 2-ethylhexyl carbonate
CID 59502797
3-ethyl-3-[6-[[3-ethyl-8,8,10,10-tetramethyl-9-(1-phenylethoxy)-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methoxy]hexoxymethyl]-8,8,10,10-tetramethyl-9-(1-phenylethoxy)-1,5-dioxa-9-azaspiro[5.5]undecane
CID 58668853
decan-2-yl 2-methylpropyl carbonate
CID 91692891
butan-2-yl nonyl carbonate
CID 135224877
ethyl 3-[(3-ethyl-8,8,9,10,10-pentamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methoxy]prop-2-enoate
CID 57102499
[(2R)-butan-2-yl] pentyl carbonate
CID 87213019
2-methylpropyl pentyl carbonate;propane
CID 159689865
(1,2,2,6,6-pentamethylpiperidin-4-yl) (2,2,6,6-tetramethyl-1-undecoxypiperidin-4-yl) carbonate
CID 58112264
2,2,6,6-tetramethyl-1-octoxypiperidin-4-ol
CID 11346683
2,2,6,6-tetramethyl-1-undecoxypiperidin-4-ol
CID 23159798
1-O-dodecyl 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate
CID 91708141

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethyl-8,8,10,10-tetramethyl-9-undecoxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methoxycarbonyloxy]propan-2-yl (3-ethyl-8,8,10,10-tetramethyl-9-undecoxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl carbonate?
The IUPAC name of 1-[(3-ethyl-8,8,10,10-tetramethyl-9-undecoxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methoxycarbonyloxy]propan-2-yl (3-ethyl-8,8,10,10-tetramethyl-9-undecoxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl carbonate (CID 88871427) is 1-[(3-ethyl-8,8,10,10-tetramethyl-9-undecoxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methoxycarbonyloxy]propan-2-yl (3-ethyl-8,8,10,10-tetramethyl-9-undecoxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl carbonate.
What is the SMILES notation for 1-[(3-ethyl-8,8,10,10-tetramethyl-9-undecoxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methoxycarbonyloxy]propan-2-yl (3-ethyl-8,8,10,10-tetramethyl-9-undecoxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl carbonate?
The canonical SMILES for 1-[(3-ethyl-8,8,10,10-tetramethyl-9-undecoxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methoxycarbonyloxy]propan-2-yl (3-ethyl-8,8,10,10-tetramethyl-9-undecoxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl carbonate is CCCCCCCCCCCON1C(C)(C)CC2(CC1(C)C)OCC(CC)(COC(=O)OCC(C)OC(=O)OCC1(CC)COC3(CC(C)(C)N(OCCCCCCCCCCC)C(C)(C)C3)OC1)CO2.
What is the InChIKey of 1-[(3-ethyl-8,8,10,10-tetramethyl-9-undecoxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methoxycarbonyloxy]propan-2-yl (3-ethyl-8,8,10,10-tetramethyl-9-undecoxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl carbonate?
The InChIKey is AWDLJRILPVFHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H106N2O12/c1-14-18-20-22-24-26-28-30-32-34-69-58-50(6,7)37-56(38-51(58,8)9)65-43-54(16-3,44-66-56)41-63-48(60)62-36-47(5)71-49(61)64-42-55(17-4)45-67-57(68-46-55)39-52(10,11)59(53(12,13)40-57)70-35-33-31-29-27-25-23-21-19-15-2/h47H,14-46H2,1-13H3.
What are the key properties of 1-[(3-ethyl-8,8,10,10-tetramethyl-9-undecoxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methoxycarbonyloxy]propan-2-yl (3-ethyl-8,8,10,10-tetramethyl-9-undecoxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl carbonate?
1-[(3-ethyl-8,8,10,10-tetramethyl-9-undecoxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methoxycarbonyloxy]propan-2-yl (3-ethyl-8,8,10,10-tetramethyl-9-undecoxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl carbonate has a molecular weight of 1011.48 g/mol, XLogP of 14.19, 31 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethyl-8,8,10,10-tetramethyl-9-undecoxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methoxycarbonyloxy]propan-2-yl (3-ethyl-8,8,10,10-tetramethyl-9-undecoxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl carbonate is sourced from PubChem (CID 88871427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).