(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-tetrafluoro-6-prop-1-en-2-ylbenzoate

C30H41F4NO6 — CID 91196812

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-tetrafluoro-6-prop-1-en-2-ylbenzoate
SMILESC=C(C)c1c(F)c(F)c(F)c(F)c1C(=O)OCC1(CC)COC2(CC(C)(CC)N(OC(C)=O)C(C)(CC)C2C)OC1
InChIInChI=1S/C30H41F4NO6/c1-10-27(8)13-30(18(6)28(9,11-2)35(27)41-19(7)36)39-15-29(12-3,16-40-30)14-38-26(37)21-20(17(4)5)22(31)24(33)25(34)23(21)32/h18H,4,10-16H2,1-3,5-9H3
InChIKeyJWWGOJABZLMKDT-UHFFFAOYSA-N
MW587.65 g/mol
LogP6.73
Rot. Bonds8

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-tetrafluoro-6-prop-1-en-2-ylbenzoate

(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-tetrafluoro-6-prop-1-en-2-ylbenzoate (PubChem CID 91196812) has the molecular formula C30H41F4NO6 and a molecular weight of 587.65 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-tetrafluoro-6-prop-1-en-2-ylbenzoate.

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-tetrafluoro-6-prop-1-en-2-ylbenzoate
PubChem CID91196812
Molecular FormulaC30H41F4NO6
Molecular Weight587.65 g/mol
Exact Mass587.29
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-tetrafluoro-6-prop-1-en-2-ylbenzoate
SMILESC=C(C)c1c(F)c(F)c(F)c(F)c1C(=O)OCC1(CC)COC2(CC(C)(CC)N(OC(C)=O)C(C)(CC)C2C)OC1
InChIInChI=1S/C30H41F4NO6/c1-10-27(8)13-30(18(6)28(9,11-2)35(27)41-19(7)36)39-15-29(12-3,16-40-30)14-38-26(37)21-20(17(4)5)22(31)24(33)25(34)23(21)32/h18H,4,10-16H2,1-3,5-9H3
InChIKeyJWWGOJABZLMKDT-UHFFFAOYSA-N
XLogP6.73
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.65
LogP ≤ 56.73
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'}

Analyze (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-tetrafluoro-6-prop-1-en-2-ylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-tetrafluoro-6-prop-1-en-2-ylbenzoate?
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-tetrafluoro-6-prop-1-en-2-ylbenzoate (CID 91196812) 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-tetrafluoro-6-prop-1-en-2-ylbenzoate.
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-tetrafluoro-6-prop-1-en-2-ylbenzoate?
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-tetrafluoro-6-prop-1-en-2-ylbenzoate is C=C(C)c1c(F)c(F)c(F)c(F)c1C(=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 2,3,4,5-tetrafluoro-6-prop-1-en-2-ylbenzoate?
The InChIKey is JWWGOJABZLMKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41F4NO6/c1-10-27(8)13-30(18(6)28(9,11-2)35(27)41-19(7)36)39-15-29(12-3,16-40-30)14-38-26(37)21-20(17(4)5)22(31)24(33)25(34)23(21)32/h18H,4,10-16H2,1-3,5-9H3.
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-tetrafluoro-6-prop-1-en-2-ylbenzoate?
(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-tetrafluoro-6-prop-1-en-2-ylbenzoate has a molecular weight of 587.65 g/mol, XLogP of 6.73, 8 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-tetrafluoro-6-prop-1-en-2-ylbenzoate is sourced from PubChem (CID 91196812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).