(9-acetyloxy-3,8,10-triethyl-8,10,11-trimethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl octadeca-2,4,6,8,10,12,14,16-octaynoate

C38H39NO6 — CID 21026389

IUPAC(9-acetyloxy-3,8,10-triethyl-8,10,11-trimethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl octadeca-2,4,6,8,10,12,14,16-octaynoate
SMILESCC#CC#CC#CC#CC#CC#CC#CC#CC(=O)OCC1(CC)COC2(CC(C)(CC)N(OC(C)=O)C(C)(CC)C2C)OC1
InChIInChI=1S/C38H39NO6/c1-9-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-34(41)42-29-37(12-4)30-43-38(44-31-37)28-35(7,10-2)39(45-33(6)40)36(8,11-3)32(38)5/h32H,10-12,28-31H2,1-8H3
InChIKeyBKVVINRGIRANDP-UHFFFAOYSA-N
MW605.73 g/mol
LogP3.87
Rot. Bonds6

About (9-acetyloxy-3,8,10-triethyl-8,10,11-trimethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl octadeca-2,4,6,8,10,12,14,16-octaynoate

(9-acetyloxy-3,8,10-triethyl-8,10,11-trimethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl octadeca-2,4,6,8,10,12,14,16-octaynoate (PubChem CID 21026389) has the molecular formula C38H39NO6 and a molecular weight of 605.73 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 octadeca-2,4,6,8,10,12,14,16-octaynoate.

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 octadeca-2,4,6,8,10,12,14,16-octaynoate
PubChem CID21026389
Molecular FormulaC38H39NO6
Molecular Weight605.73 g/mol
Exact Mass605.28
IUPAC Name(9-acetyloxy-3,8,10-triethyl-8,10,11-trimethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl octadeca-2,4,6,8,10,12,14,16-octaynoate
SMILESCC#CC#CC#CC#CC#CC#CC#CC#CC(=O)OCC1(CC)COC2(CC(C)(CC)N(OC(C)=O)C(C)(CC)C2C)OC1
InChIInChI=1S/C38H39NO6/c1-9-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-34(41)42-29-37(12-4)30-43-38(44-31-37)28-35(7,10-2)39(45-33(6)40)36(8,11-3)32(38)5/h32H,10-12,28-31H2,1-8H3
InChIKeyBKVVINRGIRANDP-UHFFFAOYSA-N
XLogP3.87
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.73
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (9-acetyloxy-3,8,10-triethyl-8,10,11-trimethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl octadeca-2,4,6,8,10,12,14,16-octaynoate with MolForge

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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 octadeca-2,4,6,8,10,12,14,16-octaynoate?
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 octadeca-2,4,6,8,10,12,14,16-octaynoate (CID 21026389) is (9-acetyloxy-3,8,10-triethyl-8,10,11-trimethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl octadeca-2,4,6,8,10,12,14,16-octaynoate.
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 octadeca-2,4,6,8,10,12,14,16-octaynoate?
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 octadeca-2,4,6,8,10,12,14,16-octaynoate is CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)OCC1(CC)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 octadeca-2,4,6,8,10,12,14,16-octaynoate?
The InChIKey is BKVVINRGIRANDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39NO6/c1-9-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-34(41)42-29-37(12-4)30-43-38(44-31-37)28-35(7,10-2)39(45-33(6)40)36(8,11-3)32(38)5/h32H,10-12,28-31H2,1-8H3.
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 octadeca-2,4,6,8,10,12,14,16-octaynoate?
(9-acetyloxy-3,8,10-triethyl-8,10,11-trimethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl octadeca-2,4,6,8,10,12,14,16-octaynoate has a molecular weight of 605.73 g/mol, XLogP of 3.87, 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 octadeca-2,4,6,8,10,12,14,16-octaynoate is sourced from PubChem (CID 21026389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).