bis[(7,7,8,9,9-pentamethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl] carbonate

C27H48N2O7 — CID 54042397

IUPACbis[(7,7,8,9,9-pentamethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl] carbonate
SMILESCN1C(C)(C)CC2(CC1(C)C)OCC(COC(=O)OCC1COC3(CC(C)(C)N(C)C(C)(C)C3)O1)O2
InChIInChI=1S/C27H48N2O7/c1-22(2)15-26(16-23(3,4)28(22)9)33-13-19(35-26)11-31-21(30)32-12-20-14-34-27(36-20)17-24(5,6)29(10)25(7,8)18-27/h19-20H,11-18H2,1-10H3
InChIKeyLNGHBVSIDZRBDQ-UHFFFAOYSA-N
MW512.69 g/mol
LogP3.93
Rot. Bonds4

About bis[(7,7,8,9,9-pentamethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl] carbonate

bis[(7,7,8,9,9-pentamethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl] carbonate (PubChem CID 54042397) has the molecular formula C27H48N2O7 and a molecular weight of 512.69 g/mol. Its IUPAC name is bis[(7,7,8,9,9-pentamethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl] carbonate.

Molecular Properties

Compound Namebis[(7,7,8,9,9-pentamethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl] carbonate
PubChem CID54042397
Molecular FormulaC27H48N2O7
Molecular Weight512.69 g/mol
Exact Mass512.35
IUPAC Namebis[(7,7,8,9,9-pentamethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl] carbonate
SMILESCN1C(C)(C)CC2(CC1(C)C)OCC(COC(=O)OCC1COC3(CC(C)(C)N(C)C(C)(C)C3)O1)O2
InChIInChI=1S/C27H48N2O7/c1-22(2)15-26(16-23(3,4)28(22)9)33-13-19(35-26)11-31-21(30)32-12-20-14-34-27(36-20)17-24(5,6)29(10)25(7,8)18-27/h19-20H,11-18H2,1-10H3
InChIKeyLNGHBVSIDZRBDQ-UHFFFAOYSA-N
XLogP3.93
TPSA78.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.69
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of bis[(7,7,8,9,9-pentamethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl] carbonate?
The IUPAC name of bis[(7,7,8,9,9-pentamethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl] carbonate (CID 54042397) is bis[(7,7,8,9,9-pentamethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl] carbonate.
What is the SMILES notation for bis[(7,7,8,9,9-pentamethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl] carbonate?
The canonical SMILES for bis[(7,7,8,9,9-pentamethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl] carbonate is CN1C(C)(C)CC2(CC1(C)C)OCC(COC(=O)OCC1COC3(CC(C)(C)N(C)C(C)(C)C3)O1)O2.
What is the InChIKey of bis[(7,7,8,9,9-pentamethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl] carbonate?
The InChIKey is LNGHBVSIDZRBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48N2O7/c1-22(2)15-26(16-23(3,4)28(22)9)33-13-19(35-26)11-31-21(30)32-12-20-14-34-27(36-20)17-24(5,6)29(10)25(7,8)18-27/h19-20H,11-18H2,1-10H3.
What are the key properties of bis[(7,7,8,9,9-pentamethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl] carbonate?
bis[(7,7,8,9,9-pentamethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl] carbonate has a molecular weight of 512.69 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(7,7,8,9,9-pentamethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl] carbonate is sourced from PubChem (CID 54042397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).