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

C21H37NO6 — CID 21026398

IUPAC(9-acetyloxy-8,10-diethyl-3,8,10,11-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl acetate
SMILESCCC1(C)CC2(OCC(C)(COC(C)=O)CO2)C(C)C(C)(CC)N1OC(C)=O
InChIInChI=1S/C21H37NO6/c1-9-19(7)11-21(15(3)20(8,10-2)22(19)28-17(5)24)26-13-18(6,14-27-21)12-25-16(4)23/h15H,9-14H2,1-8H3
InChIKeyFIJNLQGDQMKSSQ-UHFFFAOYSA-N
MW399.53 g/mol
LogP3.46
Rot. Bonds5

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

(9-acetyloxy-8,10-diethyl-3,8,10,11-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl acetate (PubChem CID 21026398) has the molecular formula C21H37NO6 and a molecular weight of 399.53 g/mol. Its IUPAC name is (9-acetyloxy-8,10-diethyl-3,8,10,11-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl acetate.

Molecular Properties

Compound Name(9-acetyloxy-8,10-diethyl-3,8,10,11-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl acetate
PubChem CID21026398
Molecular FormulaC21H37NO6
Molecular Weight399.53 g/mol
Exact Mass399.26
IUPAC Name(9-acetyloxy-8,10-diethyl-3,8,10,11-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl acetate
SMILESCCC1(C)CC2(OCC(C)(COC(C)=O)CO2)C(C)C(C)(CC)N1OC(C)=O
InChIInChI=1S/C21H37NO6/c1-9-19(7)11-21(15(3)20(8,10-2)22(19)28-17(5)24)26-13-18(6,14-27-21)12-25-16(4)23/h15H,9-14H2,1-8H3
InChIKeyFIJNLQGDQMKSSQ-UHFFFAOYSA-N
XLogP3.46
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (9-acetyloxy-8,10-diethyl-3,8,10,11-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl acetate?
The IUPAC name of (9-acetyloxy-8,10-diethyl-3,8,10,11-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl acetate (CID 21026398) is (9-acetyloxy-8,10-diethyl-3,8,10,11-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl acetate.
What is the SMILES notation for (9-acetyloxy-8,10-diethyl-3,8,10,11-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl acetate?
The canonical SMILES for (9-acetyloxy-8,10-diethyl-3,8,10,11-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl acetate is CCC1(C)CC2(OCC(C)(COC(C)=O)CO2)C(C)C(C)(CC)N1OC(C)=O.
What is the InChIKey of (9-acetyloxy-8,10-diethyl-3,8,10,11-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl acetate?
The InChIKey is FIJNLQGDQMKSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO6/c1-9-19(7)11-21(15(3)20(8,10-2)22(19)28-17(5)24)26-13-18(6,14-27-21)12-25-16(4)23/h15H,9-14H2,1-8H3.
What are the key properties of (9-acetyloxy-8,10-diethyl-3,8,10,11-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl acetate?
(9-acetyloxy-8,10-diethyl-3,8,10,11-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl acetate has a molecular weight of 399.53 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9-acetyloxy-8,10-diethyl-3,8,10,11-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl acetate is sourced from PubChem (CID 21026398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).