(9-methoxy-3,8,8,10,10-pentamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl 4-methylbenzoate

C23H35NO5 — CID 20648129

IUPAC(9-methoxy-3,8,8,10,10-pentamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl 4-methylbenzoate
SMILESCON1C(C)(C)CC2(CC1(C)C)OCC(C)(COC(=O)c1ccc(C)cc1)CO2
InChIInChI=1S/C23H35NO5/c1-17-8-10-18(11-9-17)19(25)27-14-22(6)15-28-23(29-16-22)12-20(2,3)24(26-7)21(4,5)13-23/h8-11H,12-16H2,1-7H3
InChIKeyXNYQAWSWQZQCIV-UHFFFAOYSA-N
MW405.54 g/mol
LogP4.12
Rot. Bonds4

About (9-methoxy-3,8,8,10,10-pentamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl 4-methylbenzoate

(9-methoxy-3,8,8,10,10-pentamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl 4-methylbenzoate (PubChem CID 20648129) has the molecular formula C23H35NO5 and a molecular weight of 405.54 g/mol. Its IUPAC name is (9-methoxy-3,8,8,10,10-pentamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl 4-methylbenzoate.

Molecular Properties

Compound Name(9-methoxy-3,8,8,10,10-pentamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl 4-methylbenzoate
PubChem CID20648129
Molecular FormulaC23H35NO5
Molecular Weight405.54 g/mol
Exact Mass405.25
IUPAC Name(9-methoxy-3,8,8,10,10-pentamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl 4-methylbenzoate
SMILESCON1C(C)(C)CC2(CC1(C)C)OCC(C)(COC(=O)c1ccc(C)cc1)CO2
InChIInChI=1S/C23H35NO5/c1-17-8-10-18(11-9-17)19(25)27-14-22(6)15-28-23(29-16-22)12-20(2,3)24(26-7)21(4,5)13-23/h8-11H,12-16H2,1-7H3
InChIKeyXNYQAWSWQZQCIV-UHFFFAOYSA-N
XLogP4.12
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (9-methoxy-3,8,8,10,10-pentamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl 4-methylbenzoate?
The IUPAC name of (9-methoxy-3,8,8,10,10-pentamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl 4-methylbenzoate (CID 20648129) is (9-methoxy-3,8,8,10,10-pentamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl 4-methylbenzoate.
What is the SMILES notation for (9-methoxy-3,8,8,10,10-pentamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl 4-methylbenzoate?
The canonical SMILES for (9-methoxy-3,8,8,10,10-pentamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl 4-methylbenzoate is CON1C(C)(C)CC2(CC1(C)C)OCC(C)(COC(=O)c1ccc(C)cc1)CO2.
What is the InChIKey of (9-methoxy-3,8,8,10,10-pentamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl 4-methylbenzoate?
The InChIKey is XNYQAWSWQZQCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO5/c1-17-8-10-18(11-9-17)19(25)27-14-22(6)15-28-23(29-16-22)12-20(2,3)24(26-7)21(4,5)13-23/h8-11H,12-16H2,1-7H3.
What are the key properties of (9-methoxy-3,8,8,10,10-pentamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl 4-methylbenzoate?
(9-methoxy-3,8,8,10,10-pentamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl 4-methylbenzoate has a molecular weight of 405.54 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methoxy-3,8,8,10,10-pentamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl 4-methylbenzoate is sourced from PubChem (CID 20648129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).