(9-acetyloxy-3,8,10-triethyl-8,10,11-trimethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl acetate

C22H39NO6 — CID 22182287

IUPAC(9-acetyloxy-3,8,10-triethyl-8,10,11-trimethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl acetate
SMILESCCC1(COC(C)=O)COC2(CC(C)(CC)N(OC(C)=O)C(C)(CC)C2C)OC1
InChIInChI=1S/C22H39NO6/c1-9-19(7)12-22(16(4)20(8,10-2)23(19)29-18(6)25)27-14-21(11-3,15-28-22)13-26-17(5)24/h16H,9-15H2,1-8H3
InChIKeyUICVMIRVCQUPGQ-UHFFFAOYSA-N
MW413.56 g/mol
LogP3.85
Rot. Bonds6

About (9-acetyloxy-3,8,10-triethyl-8,10,11-trimethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl acetate

(9-acetyloxy-3,8,10-triethyl-8,10,11-trimethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl acetate (PubChem CID 22182287) has the molecular formula C22H39NO6 and a molecular weight of 413.56 g/mol. Its IUPAC name is (9-acetyloxy-3,8,10-triethyl-8,10,11-trimethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl acetate.

Molecular Properties

Compound Name(9-acetyloxy-3,8,10-triethyl-8,10,11-trimethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl acetate
PubChem CID22182287
Molecular FormulaC22H39NO6
Molecular Weight413.56 g/mol
Exact Mass413.28
IUPAC Name(9-acetyloxy-3,8,10-triethyl-8,10,11-trimethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl acetate
SMILESCCC1(COC(C)=O)COC2(CC(C)(CC)N(OC(C)=O)C(C)(CC)C2C)OC1
InChIInChI=1S/C22H39NO6/c1-9-19(7)12-22(16(4)20(8,10-2)23(19)29-18(6)25)27-14-21(11-3,15-28-22)13-26-17(5)24/h16H,9-15H2,1-8H3
InChIKeyUICVMIRVCQUPGQ-UHFFFAOYSA-N
XLogP3.85
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (9-acetyloxy-3,8,10-triethyl-8,10,11-trimethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl acetate?
The IUPAC name of (9-acetyloxy-3,8,10-triethyl-8,10,11-trimethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl acetate (CID 22182287) is (9-acetyloxy-3,8,10-triethyl-8,10,11-trimethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl acetate.
What is the SMILES notation for (9-acetyloxy-3,8,10-triethyl-8,10,11-trimethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl acetate?
The canonical SMILES for (9-acetyloxy-3,8,10-triethyl-8,10,11-trimethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl acetate is CCC1(COC(C)=O)COC2(CC(C)(CC)N(OC(C)=O)C(C)(CC)C2C)OC1.
What is the InChIKey of (9-acetyloxy-3,8,10-triethyl-8,10,11-trimethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl acetate?
The InChIKey is UICVMIRVCQUPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO6/c1-9-19(7)12-22(16(4)20(8,10-2)23(19)29-18(6)25)27-14-21(11-3,15-28-22)13-26-17(5)24/h16H,9-15H2,1-8H3.
What are the key properties of (9-acetyloxy-3,8,10-triethyl-8,10,11-trimethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl acetate?
(9-acetyloxy-3,8,10-triethyl-8,10,11-trimethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl acetate has a molecular weight of 413.56 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9-acetyloxy-3,8,10-triethyl-8,10,11-trimethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl acetate is sourced from PubChem (CID 22182287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).