(3S,5R)-3-(4-methylbenzoyl)-2-phenyl-1,6-dioxa-2-azaspiro[4.4]non-8-en-7-one

C20H17NO4 — CID 101260184

IUPAC(3S,5R)-3-(4-methylbenzoyl)-2-phenyl-1,6-dioxa-2-azaspiro[4.4]non-8-en-7-one
SMILESCc1ccc(C(=O)[C@@H]2C[C@]3(C=CC(=O)O3)ON2c2ccccc2)cc1
InChIInChI=1S/C20H17NO4/c1-14-7-9-15(10-8-14)19(23)17-13-20(12-11-18(22)24-20)25-21(17)16-5-3-2-4-6-16/h2-12,17H,13H2,1H3/t17-,20-/m0/s1
InChIKeyXOZKTJKMFFLNKB-PXNSSMCTSA-N
MW335.36 g/mol
LogP3.20
Rot. Bonds3

About (3S,5R)-3-(4-methylbenzoyl)-2-phenyl-1,6-dioxa-2-azaspiro[4.4]non-8-en-7-one

(3S,5R)-3-(4-methylbenzoyl)-2-phenyl-1,6-dioxa-2-azaspiro[4.4]non-8-en-7-one (PubChem CID 101260184) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is (3S,5R)-3-(4-methylbenzoyl)-2-phenyl-1,6-dioxa-2-azaspiro[4.4]non-8-en-7-one.

Molecular Properties

Compound Name(3S,5R)-3-(4-methylbenzoyl)-2-phenyl-1,6-dioxa-2-azaspiro[4.4]non-8-en-7-one
PubChem CID101260184
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Name(3S,5R)-3-(4-methylbenzoyl)-2-phenyl-1,6-dioxa-2-azaspiro[4.4]non-8-en-7-one
SMILESCc1ccc(C(=O)[C@@H]2C[C@]3(C=CC(=O)O3)ON2c2ccccc2)cc1
InChIInChI=1S/C20H17NO4/c1-14-7-9-15(10-8-14)19(23)17-13-20(12-11-18(22)24-20)25-21(17)16-5-3-2-4-6-16/h2-12,17H,13H2,1H3/t17-,20-/m0/s1
InChIKeyXOZKTJKMFFLNKB-PXNSSMCTSA-N
XLogP3.20
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-(4-methylbenzoyl)-2-phenyl-1,6-dioxa-2-azaspiro[4.4]non-8-en-7-one?
The IUPAC name of (3S,5R)-3-(4-methylbenzoyl)-2-phenyl-1,6-dioxa-2-azaspiro[4.4]non-8-en-7-one (CID 101260184) is (3S,5R)-3-(4-methylbenzoyl)-2-phenyl-1,6-dioxa-2-azaspiro[4.4]non-8-en-7-one.
What is the SMILES notation for (3S,5R)-3-(4-methylbenzoyl)-2-phenyl-1,6-dioxa-2-azaspiro[4.4]non-8-en-7-one?
The canonical SMILES for (3S,5R)-3-(4-methylbenzoyl)-2-phenyl-1,6-dioxa-2-azaspiro[4.4]non-8-en-7-one is Cc1ccc(C(=O)[C@@H]2C[C@]3(C=CC(=O)O3)ON2c2ccccc2)cc1.
What is the InChIKey of (3S,5R)-3-(4-methylbenzoyl)-2-phenyl-1,6-dioxa-2-azaspiro[4.4]non-8-en-7-one?
The InChIKey is XOZKTJKMFFLNKB-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H17NO4/c1-14-7-9-15(10-8-14)19(23)17-13-20(12-11-18(22)24-20)25-21(17)16-5-3-2-4-6-16/h2-12,17H,13H2,1H3/t17-,20-/m0/s1.
What are the key properties of (3S,5R)-3-(4-methylbenzoyl)-2-phenyl-1,6-dioxa-2-azaspiro[4.4]non-8-en-7-one?
(3S,5R)-3-(4-methylbenzoyl)-2-phenyl-1,6-dioxa-2-azaspiro[4.4]non-8-en-7-one has a molecular weight of 335.36 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-(4-methylbenzoyl)-2-phenyl-1,6-dioxa-2-azaspiro[4.4]non-8-en-7-one is sourced from PubChem (CID 101260184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).