(1R,4R,7R)-5-(1,3-benzoxazol-2-yl)-3,3-dimethoxy-7-phenylbicyclo[2.2.2]oct-5-en-2-one

C23H21NO4 — CID 132567809

IUPAC(1R,4R,7R)-5-(1,3-benzoxazol-2-yl)-3,3-dimethoxy-7-phenylbicyclo[2.2.2]oct-5-en-2-one
SMILESCOC1(OC)C(=O)[C@@H]2C=C(c3nc4ccccc4o3)[C@H]1C[C@H]2c1ccccc1
InChIInChI=1S/C23H21NO4/c1-26-23(27-2)18-13-15(14-8-4-3-5-9-14)16(21(23)25)12-17(18)22-24-19-10-6-7-11-20(19)28-22/h3-12,15-16,18H,13H2,1-2H3/t15-,16+,18+/m0/s1
InChIKeyCUYXUTVYCQTQFA-LZLYRXPVSA-N
MW375.42 g/mol
LogP4.20
Rot. Bonds4

About (1R,4R,7R)-5-(1,3-benzoxazol-2-yl)-3,3-dimethoxy-7-phenylbicyclo[2.2.2]oct-5-en-2-one

(1R,4R,7R)-5-(1,3-benzoxazol-2-yl)-3,3-dimethoxy-7-phenylbicyclo[2.2.2]oct-5-en-2-one (PubChem CID 132567809) has the molecular formula C23H21NO4 and a molecular weight of 375.42 g/mol. Its IUPAC name is (1R,4R,7R)-5-(1,3-benzoxazol-2-yl)-3,3-dimethoxy-7-phenylbicyclo[2.2.2]oct-5-en-2-one.

Molecular Properties

Compound Name(1R,4R,7R)-5-(1,3-benzoxazol-2-yl)-3,3-dimethoxy-7-phenylbicyclo[2.2.2]oct-5-en-2-one
PubChem CID132567809
Molecular FormulaC23H21NO4
Molecular Weight375.42 g/mol
Exact Mass375.15
IUPAC Name(1R,4R,7R)-5-(1,3-benzoxazol-2-yl)-3,3-dimethoxy-7-phenylbicyclo[2.2.2]oct-5-en-2-one
SMILESCOC1(OC)C(=O)[C@@H]2C=C(c3nc4ccccc4o3)[C@H]1C[C@H]2c1ccccc1
InChIInChI=1S/C23H21NO4/c1-26-23(27-2)18-13-15(14-8-4-3-5-9-14)16(21(23)25)12-17(18)22-24-19-10-6-7-11-20(19)28-22/h3-12,15-16,18H,13H2,1-2H3/t15-,16+,18+/m0/s1
InChIKeyCUYXUTVYCQTQFA-LZLYRXPVSA-N
XLogP4.20
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,7R)-5-(1,3-benzoxazol-2-yl)-3,3-dimethoxy-7-phenylbicyclo[2.2.2]oct-5-en-2-one?
The IUPAC name of (1R,4R,7R)-5-(1,3-benzoxazol-2-yl)-3,3-dimethoxy-7-phenylbicyclo[2.2.2]oct-5-en-2-one (CID 132567809) is (1R,4R,7R)-5-(1,3-benzoxazol-2-yl)-3,3-dimethoxy-7-phenylbicyclo[2.2.2]oct-5-en-2-one.
What is the SMILES notation for (1R,4R,7R)-5-(1,3-benzoxazol-2-yl)-3,3-dimethoxy-7-phenylbicyclo[2.2.2]oct-5-en-2-one?
The canonical SMILES for (1R,4R,7R)-5-(1,3-benzoxazol-2-yl)-3,3-dimethoxy-7-phenylbicyclo[2.2.2]oct-5-en-2-one is COC1(OC)C(=O)[C@@H]2C=C(c3nc4ccccc4o3)[C@H]1C[C@H]2c1ccccc1.
What is the InChIKey of (1R,4R,7R)-5-(1,3-benzoxazol-2-yl)-3,3-dimethoxy-7-phenylbicyclo[2.2.2]oct-5-en-2-one?
The InChIKey is CUYXUTVYCQTQFA-LZLYRXPVSA-N. The full InChI is InChI=1S/C23H21NO4/c1-26-23(27-2)18-13-15(14-8-4-3-5-9-14)16(21(23)25)12-17(18)22-24-19-10-6-7-11-20(19)28-22/h3-12,15-16,18H,13H2,1-2H3/t15-,16+,18+/m0/s1.
What are the key properties of (1R,4R,7R)-5-(1,3-benzoxazol-2-yl)-3,3-dimethoxy-7-phenylbicyclo[2.2.2]oct-5-en-2-one?
(1R,4R,7R)-5-(1,3-benzoxazol-2-yl)-3,3-dimethoxy-7-phenylbicyclo[2.2.2]oct-5-en-2-one has a molecular weight of 375.42 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,7R)-5-(1,3-benzoxazol-2-yl)-3,3-dimethoxy-7-phenylbicyclo[2.2.2]oct-5-en-2-one is sourced from PubChem (CID 132567809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).