(2,4,9-triethyl-7,11-dihydroxy-2,4,5-trimethyl-3-azaspiro[5.5]undecan-9-yl)methyl 3,5-ditert-butyl-4-hydroxybenzoate

C35H59NO5 — CID 88808858

IUPAC(2,4,9-triethyl-7,11-dihydroxy-2,4,5-trimethyl-3-azaspiro[5.5]undecan-9-yl)methyl 3,5-ditert-butyl-4-hydroxybenzoate
SMILESCCC1(COC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC(O)C2(CC(C)(CC)NC(C)(CC)C2C)C(O)C1
InChIInChI=1S/C35H59NO5/c1-13-32(11)20-35(22(4)33(12,14-2)36-32)26(37)18-34(15-3,19-27(35)38)21-41-29(40)23-16-24(30(5,6)7)28(39)25(17-23)31(8,9)10/h16-17,22,26-27,36-39H,13-15,18-21H2,1-12H3
InChIKeyUOMDGRQSOOLQMD-UHFFFAOYSA-N
MW573.86 g/mol
LogP7.01
Rot. Bonds6

About (2,4,9-triethyl-7,11-dihydroxy-2,4,5-trimethyl-3-azaspiro[5.5]undecan-9-yl)methyl 3,5-ditert-butyl-4-hydroxybenzoate

(2,4,9-triethyl-7,11-dihydroxy-2,4,5-trimethyl-3-azaspiro[5.5]undecan-9-yl)methyl 3,5-ditert-butyl-4-hydroxybenzoate (PubChem CID 88808858) has the molecular formula C35H59NO5 and a molecular weight of 573.86 g/mol. Its IUPAC name is (2,4,9-triethyl-7,11-dihydroxy-2,4,5-trimethyl-3-azaspiro[5.5]undecan-9-yl)methyl 3,5-ditert-butyl-4-hydroxybenzoate.

Molecular Properties

Compound Name(2,4,9-triethyl-7,11-dihydroxy-2,4,5-trimethyl-3-azaspiro[5.5]undecan-9-yl)methyl 3,5-ditert-butyl-4-hydroxybenzoate
PubChem CID88808858
Molecular FormulaC35H59NO5
Molecular Weight573.86 g/mol
Exact Mass573.44
IUPAC Name(2,4,9-triethyl-7,11-dihydroxy-2,4,5-trimethyl-3-azaspiro[5.5]undecan-9-yl)methyl 3,5-ditert-butyl-4-hydroxybenzoate
SMILESCCC1(COC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC(O)C2(CC(C)(CC)NC(C)(CC)C2C)C(O)C1
InChIInChI=1S/C35H59NO5/c1-13-32(11)20-35(22(4)33(12,14-2)36-32)26(37)18-34(15-3,19-27(35)38)21-41-29(40)23-16-24(30(5,6)7)28(39)25(17-23)31(8,9)10/h16-17,22,26-27,36-39H,13-15,18-21H2,1-12H3
InChIKeyUOMDGRQSOOLQMD-UHFFFAOYSA-N
XLogP7.01
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.86
LogP ≤ 57.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2,4,9-triethyl-7,11-dihydroxy-2,4,5-trimethyl-3-azaspiro[5.5]undecan-9-yl)methyl 3,5-ditert-butyl-4-hydroxybenzoate?
The IUPAC name of (2,4,9-triethyl-7,11-dihydroxy-2,4,5-trimethyl-3-azaspiro[5.5]undecan-9-yl)methyl 3,5-ditert-butyl-4-hydroxybenzoate (CID 88808858) is (2,4,9-triethyl-7,11-dihydroxy-2,4,5-trimethyl-3-azaspiro[5.5]undecan-9-yl)methyl 3,5-ditert-butyl-4-hydroxybenzoate.
What is the SMILES notation for (2,4,9-triethyl-7,11-dihydroxy-2,4,5-trimethyl-3-azaspiro[5.5]undecan-9-yl)methyl 3,5-ditert-butyl-4-hydroxybenzoate?
The canonical SMILES for (2,4,9-triethyl-7,11-dihydroxy-2,4,5-trimethyl-3-azaspiro[5.5]undecan-9-yl)methyl 3,5-ditert-butyl-4-hydroxybenzoate is CCC1(COC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC(O)C2(CC(C)(CC)NC(C)(CC)C2C)C(O)C1.
What is the InChIKey of (2,4,9-triethyl-7,11-dihydroxy-2,4,5-trimethyl-3-azaspiro[5.5]undecan-9-yl)methyl 3,5-ditert-butyl-4-hydroxybenzoate?
The InChIKey is UOMDGRQSOOLQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H59NO5/c1-13-32(11)20-35(22(4)33(12,14-2)36-32)26(37)18-34(15-3,19-27(35)38)21-41-29(40)23-16-24(30(5,6)7)28(39)25(17-23)31(8,9)10/h16-17,22,26-27,36-39H,13-15,18-21H2,1-12H3.
What are the key properties of (2,4,9-triethyl-7,11-dihydroxy-2,4,5-trimethyl-3-azaspiro[5.5]undecan-9-yl)methyl 3,5-ditert-butyl-4-hydroxybenzoate?
(2,4,9-triethyl-7,11-dihydroxy-2,4,5-trimethyl-3-azaspiro[5.5]undecan-9-yl)methyl 3,5-ditert-butyl-4-hydroxybenzoate has a molecular weight of 573.86 g/mol, XLogP of 7.01, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,9-triethyl-7,11-dihydroxy-2,4,5-trimethyl-3-azaspiro[5.5]undecan-9-yl)methyl 3,5-ditert-butyl-4-hydroxybenzoate is sourced from PubChem (CID 88808858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).