(3,3,8,8,10,10,11-heptamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl) acetate

C17H31NO4 — CID 21026384

IUPAC(3,3,8,8,10,10,11-heptamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl) acetate
SMILESCC(=O)ON1C(C)(C)CC2(OCC(C)(C)CO2)C(C)C1(C)C
InChIInChI=1S/C17H31NO4/c1-12-16(7,8)18(22-13(2)19)15(5,6)9-17(12)20-10-14(3,4)11-21-17/h12H,9-11H2,1-8H3
InChIKeyKUEBPWRYMWZPBF-UHFFFAOYSA-N
MW313.44 g/mol
LogP3.13
Rot. Bonds1

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

(3,3,8,8,10,10,11-heptamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl) acetate (PubChem CID 21026384) has the molecular formula C17H31NO4 and a molecular weight of 313.44 g/mol. Its IUPAC name is (3,3,8,8,10,10,11-heptamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl) acetate.

Molecular Properties

Compound Name(3,3,8,8,10,10,11-heptamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl) acetate
PubChem CID21026384
Molecular FormulaC17H31NO4
Molecular Weight313.44 g/mol
Exact Mass313.23
IUPAC Name(3,3,8,8,10,10,11-heptamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl) acetate
SMILESCC(=O)ON1C(C)(C)CC2(OCC(C)(C)CO2)C(C)C1(C)C
InChIInChI=1S/C17H31NO4/c1-12-16(7,8)18(22-13(2)19)15(5,6)9-17(12)20-10-14(3,4)11-21-17/h12H,9-11H2,1-8H3
InChIKeyKUEBPWRYMWZPBF-UHFFFAOYSA-N
XLogP3.13
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,3,8,8,10,10,11-heptamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl) acetate?
The IUPAC name of (3,3,8,8,10,10,11-heptamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl) acetate (CID 21026384) is (3,3,8,8,10,10,11-heptamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl) acetate.
What is the SMILES notation for (3,3,8,8,10,10,11-heptamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl) acetate?
The canonical SMILES for (3,3,8,8,10,10,11-heptamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl) acetate is CC(=O)ON1C(C)(C)CC2(OCC(C)(C)CO2)C(C)C1(C)C.
What is the InChIKey of (3,3,8,8,10,10,11-heptamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl) acetate?
The InChIKey is KUEBPWRYMWZPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO4/c1-12-16(7,8)18(22-13(2)19)15(5,6)9-17(12)20-10-14(3,4)11-21-17/h12H,9-11H2,1-8H3.
What are the key properties of (3,3,8,8,10,10,11-heptamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl) acetate?
(3,3,8,8,10,10,11-heptamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl) acetate has a molecular weight of 313.44 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,8,8,10,10,11-heptamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl) acetate is sourced from PubChem (CID 21026384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).