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

C27H36F5NO6 — CID 88573488

IUPAC(9-acetyloxy-3,8,10-triethyl-8,10,11-trimethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl 2,3,4,5,6-pentafluorobenzoate
SMILESCCC1(COC(=O)c2c(F)c(F)c(F)c(F)c2F)COC2(CC(C)(CC)N(OC(C)=O)C(C)(CC)C2C)OC1
InChIInChI=1S/C27H36F5NO6/c1-8-24(6)11-27(15(4)25(7,9-2)33(24)39-16(5)34)37-13-26(10-3,14-38-27)12-36-23(35)17-18(28)20(30)22(32)21(31)19(17)29/h15H,8-14H2,1-7H3
InChIKeyXWMSGWNWEHDLGH-UHFFFAOYSA-N
MW565.58 g/mol
LogP5.84
Rot. Bonds7

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

(9-acetyloxy-3,8,10-triethyl-8,10,11-trimethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl 2,3,4,5,6-pentafluorobenzoate (PubChem CID 88573488) has the molecular formula C27H36F5NO6 and a molecular weight of 565.58 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 2,3,4,5,6-pentafluorobenzoate.

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 2,3,4,5,6-pentafluorobenzoate
PubChem CID88573488
Molecular FormulaC27H36F5NO6
Molecular Weight565.58 g/mol
Exact Mass565.25
IUPAC Name(9-acetyloxy-3,8,10-triethyl-8,10,11-trimethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl 2,3,4,5,6-pentafluorobenzoate
SMILESCCC1(COC(=O)c2c(F)c(F)c(F)c(F)c2F)COC2(CC(C)(CC)N(OC(C)=O)C(C)(CC)C2C)OC1
InChIInChI=1S/C27H36F5NO6/c1-8-24(6)11-27(15(4)25(7,9-2)33(24)39-16(5)34)37-13-26(10-3,14-38-27)12-36-23(35)17-18(28)20(30)22(32)21(31)19(17)29/h15H,8-14H2,1-7H3
InChIKeyXWMSGWNWEHDLGH-UHFFFAOYSA-N
XLogP5.84
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.58
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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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 2,3,4,5,6-pentafluorobenzoate?
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 2,3,4,5,6-pentafluorobenzoate (CID 88573488) is (9-acetyloxy-3,8,10-triethyl-8,10,11-trimethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl 2,3,4,5,6-pentafluorobenzoate.
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 2,3,4,5,6-pentafluorobenzoate?
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 2,3,4,5,6-pentafluorobenzoate is CCC1(COC(=O)c2c(F)c(F)c(F)c(F)c2F)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 2,3,4,5,6-pentafluorobenzoate?
The InChIKey is XWMSGWNWEHDLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F5NO6/c1-8-24(6)11-27(15(4)25(7,9-2)33(24)39-16(5)34)37-13-26(10-3,14-38-27)12-36-23(35)17-18(28)20(30)22(32)21(31)19(17)29/h15H,8-14H2,1-7H3.
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 2,3,4,5,6-pentafluorobenzoate?
(9-acetyloxy-3,8,10-triethyl-8,10,11-trimethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl 2,3,4,5,6-pentafluorobenzoate has a molecular weight of 565.58 g/mol, XLogP of 5.84, 7 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 2,3,4,5,6-pentafluorobenzoate is sourced from PubChem (CID 88573488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).