(3R,8aR)-3,8a-diphenyl-6,6-bis(prop-2-enyl)-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-5-one

C25H27NO2 — CID 11595898

IUPAC(3R,8aR)-3,8a-diphenyl-6,6-bis(prop-2-enyl)-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
SMILESC=CCC1(CC=C)CC[C@]2(c3ccccc3)OC[C@@H](c3ccccc3)N2C1=O
InChIInChI=1S/C25H27NO2/c1-3-15-24(16-4-2)17-18-25(21-13-9-6-10-14-21)26(23(24)27)22(19-28-25)20-11-7-5-8-12-20/h3-14,22H,1-2,15-19H2/t22-,25+/m0/s1
InChIKeyCJXYMJDAPOOGCG-WIOPSUGQSA-N
MW373.50 g/mol
LogP5.37
Rot. Bonds6

About (3R,8aR)-3,8a-diphenyl-6,6-bis(prop-2-enyl)-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-5-one

(3R,8aR)-3,8a-diphenyl-6,6-bis(prop-2-enyl)-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-5-one (PubChem CID 11595898) has the molecular formula C25H27NO2 and a molecular weight of 373.50 g/mol. Its IUPAC name is (3R,8aR)-3,8a-diphenyl-6,6-bis(prop-2-enyl)-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-5-one.

Molecular Properties

Compound Name(3R,8aR)-3,8a-diphenyl-6,6-bis(prop-2-enyl)-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
PubChem CID11595898
Molecular FormulaC25H27NO2
Molecular Weight373.50 g/mol
Exact Mass373.20
IUPAC Name(3R,8aR)-3,8a-diphenyl-6,6-bis(prop-2-enyl)-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
SMILESC=CCC1(CC=C)CC[C@]2(c3ccccc3)OC[C@@H](c3ccccc3)N2C1=O
InChIInChI=1S/C25H27NO2/c1-3-15-24(16-4-2)17-18-25(21-13-9-6-10-14-21)26(23(24)27)22(19-28-25)20-11-7-5-8-12-20/h3-14,22H,1-2,15-19H2/t22-,25+/m0/s1
InChIKeyCJXYMJDAPOOGCG-WIOPSUGQSA-N
XLogP5.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.50
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,8aR)-3,8a-diphenyl-6,6-bis(prop-2-enyl)-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-5-one?
The IUPAC name of (3R,8aR)-3,8a-diphenyl-6,6-bis(prop-2-enyl)-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-5-one (CID 11595898) is (3R,8aR)-3,8a-diphenyl-6,6-bis(prop-2-enyl)-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-5-one.
What is the SMILES notation for (3R,8aR)-3,8a-diphenyl-6,6-bis(prop-2-enyl)-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-5-one?
The canonical SMILES for (3R,8aR)-3,8a-diphenyl-6,6-bis(prop-2-enyl)-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-5-one is C=CCC1(CC=C)CC[C@]2(c3ccccc3)OC[C@@H](c3ccccc3)N2C1=O.
What is the InChIKey of (3R,8aR)-3,8a-diphenyl-6,6-bis(prop-2-enyl)-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-5-one?
The InChIKey is CJXYMJDAPOOGCG-WIOPSUGQSA-N. The full InChI is InChI=1S/C25H27NO2/c1-3-15-24(16-4-2)17-18-25(21-13-9-6-10-14-21)26(23(24)27)22(19-28-25)20-11-7-5-8-12-20/h3-14,22H,1-2,15-19H2/t22-,25+/m0/s1.
What are the key properties of (3R,8aR)-3,8a-diphenyl-6,6-bis(prop-2-enyl)-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-5-one?
(3R,8aR)-3,8a-diphenyl-6,6-bis(prop-2-enyl)-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-5-one has a molecular weight of 373.50 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8aR)-3,8a-diphenyl-6,6-bis(prop-2-enyl)-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-5-one is sourced from PubChem (CID 11595898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).