(4R,5R)-7,7-dimethyl-N-(2-methylphenyl)-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide

C18H23NO4 — CID 752068

IUPAC(4R,5R)-7,7-dimethyl-N-(2-methylphenyl)-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide
SMILESCc1ccccc1NC(=O)[C@@H]1CC(=O)O[C@@]12CCOC(C)(C)C2
InChIInChI=1S/C18H23NO4/c1-12-6-4-5-7-14(12)19-16(21)13-10-15(20)23-18(13)8-9-22-17(2,3)11-18/h4-7,13H,8-11H2,1-3H3,(H,19,21)/t13-,18+/m0/s1
InChIKeyDAQZCHOLHGHNIE-SCLBCKFNSA-N
MW317.38 g/mol
LogP2.82
Rot. Bonds2

About (4R,5R)-7,7-dimethyl-N-(2-methylphenyl)-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide

(4R,5R)-7,7-dimethyl-N-(2-methylphenyl)-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide (PubChem CID 752068) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is (4R,5R)-7,7-dimethyl-N-(2-methylphenyl)-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide.

Molecular Properties

Compound Name(4R,5R)-7,7-dimethyl-N-(2-methylphenyl)-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide
PubChem CID752068
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name(4R,5R)-7,7-dimethyl-N-(2-methylphenyl)-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide
SMILESCc1ccccc1NC(=O)[C@@H]1CC(=O)O[C@@]12CCOC(C)(C)C2
InChIInChI=1S/C18H23NO4/c1-12-6-4-5-7-14(12)19-16(21)13-10-15(20)23-18(13)8-9-22-17(2,3)11-18/h4-7,13H,8-11H2,1-3H3,(H,19,21)/t13-,18+/m0/s1
InChIKeyDAQZCHOLHGHNIE-SCLBCKFNSA-N
XLogP2.82
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-7,7-dimethyl-N-(2-methylphenyl)-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide?
The IUPAC name of (4R,5R)-7,7-dimethyl-N-(2-methylphenyl)-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide (CID 752068) is (4R,5R)-7,7-dimethyl-N-(2-methylphenyl)-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide.
What is the SMILES notation for (4R,5R)-7,7-dimethyl-N-(2-methylphenyl)-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide?
The canonical SMILES for (4R,5R)-7,7-dimethyl-N-(2-methylphenyl)-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide is Cc1ccccc1NC(=O)[C@@H]1CC(=O)O[C@@]12CCOC(C)(C)C2.
What is the InChIKey of (4R,5R)-7,7-dimethyl-N-(2-methylphenyl)-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide?
The InChIKey is DAQZCHOLHGHNIE-SCLBCKFNSA-N. The full InChI is InChI=1S/C18H23NO4/c1-12-6-4-5-7-14(12)19-16(21)13-10-15(20)23-18(13)8-9-22-17(2,3)11-18/h4-7,13H,8-11H2,1-3H3,(H,19,21)/t13-,18+/m0/s1.
What are the key properties of (4R,5R)-7,7-dimethyl-N-(2-methylphenyl)-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide?
(4R,5R)-7,7-dimethyl-N-(2-methylphenyl)-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide has a molecular weight of 317.38 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-7,7-dimethyl-N-(2-methylphenyl)-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide is sourced from PubChem (CID 752068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).