(3R,6R,7aR)-6-methyl-5-methylidene-3-phenyl-7a-[(4-phenylphenyl)methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazole

C27H27NO — CID 158836069

IUPAC(3R,6R,7aR)-6-methyl-5-methylidene-3-phenyl-7a-[(4-phenylphenyl)methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazole
SMILESC=C1[C@H](C)C[C@]2(Cc3ccc(-c4ccccc4)cc3)OC[C@@H](c3ccccc3)N12
InChIInChI=1S/C27H27NO/c1-20-17-27(18-22-13-15-24(16-14-22)23-9-5-3-6-10-23)28(21(20)2)26(19-29-27)25-11-7-4-8-12-25/h3-16,20,26H,2,17-19H2,1H3/t20-,26+,27-/m1/s1
InChIKeyIXQQGXHXNDEAOO-JAMKYWPSSA-N
MW381.52 g/mol
LogP6.22
Rot. Bonds4

About (3R,6R,7aR)-6-methyl-5-methylidene-3-phenyl-7a-[(4-phenylphenyl)methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazole

(3R,6R,7aR)-6-methyl-5-methylidene-3-phenyl-7a-[(4-phenylphenyl)methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazole (PubChem CID 158836069) has the molecular formula C27H27NO and a molecular weight of 381.52 g/mol. Its IUPAC name is (3R,6R,7aR)-6-methyl-5-methylidene-3-phenyl-7a-[(4-phenylphenyl)methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazole.

Molecular Properties

Compound Name(3R,6R,7aR)-6-methyl-5-methylidene-3-phenyl-7a-[(4-phenylphenyl)methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazole
PubChem CID158836069
Molecular FormulaC27H27NO
Molecular Weight381.52 g/mol
Exact Mass381.21
IUPAC Name(3R,6R,7aR)-6-methyl-5-methylidene-3-phenyl-7a-[(4-phenylphenyl)methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazole
SMILESC=C1[C@H](C)C[C@]2(Cc3ccc(-c4ccccc4)cc3)OC[C@@H](c3ccccc3)N12
InChIInChI=1S/C27H27NO/c1-20-17-27(18-22-13-15-24(16-14-22)23-9-5-3-6-10-23)28(21(20)2)26(19-29-27)25-11-7-4-8-12-25/h3-16,20,26H,2,17-19H2,1H3/t20-,26+,27-/m1/s1
InChIKeyIXQQGXHXNDEAOO-JAMKYWPSSA-N
XLogP6.22
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.52
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3R,6R,7aR)-6-methyl-5-methylidene-3-phenyl-7a-[(4-phenylphenyl)methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6R,7aR)-6-methyl-5-methylidene-3-phenyl-7a-[(4-phenylphenyl)methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazole?
The IUPAC name of (3R,6R,7aR)-6-methyl-5-methylidene-3-phenyl-7a-[(4-phenylphenyl)methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazole (CID 158836069) is (3R,6R,7aR)-6-methyl-5-methylidene-3-phenyl-7a-[(4-phenylphenyl)methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazole.
What is the SMILES notation for (3R,6R,7aR)-6-methyl-5-methylidene-3-phenyl-7a-[(4-phenylphenyl)methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazole?
The canonical SMILES for (3R,6R,7aR)-6-methyl-5-methylidene-3-phenyl-7a-[(4-phenylphenyl)methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazole is C=C1[C@H](C)C[C@]2(Cc3ccc(-c4ccccc4)cc3)OC[C@@H](c3ccccc3)N12.
What is the InChIKey of (3R,6R,7aR)-6-methyl-5-methylidene-3-phenyl-7a-[(4-phenylphenyl)methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazole?
The InChIKey is IXQQGXHXNDEAOO-JAMKYWPSSA-N. The full InChI is InChI=1S/C27H27NO/c1-20-17-27(18-22-13-15-24(16-14-22)23-9-5-3-6-10-23)28(21(20)2)26(19-29-27)25-11-7-4-8-12-25/h3-16,20,26H,2,17-19H2,1H3/t20-,26+,27-/m1/s1.
What are the key properties of (3R,6R,7aR)-6-methyl-5-methylidene-3-phenyl-7a-[(4-phenylphenyl)methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazole?
(3R,6R,7aR)-6-methyl-5-methylidene-3-phenyl-7a-[(4-phenylphenyl)methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazole has a molecular weight of 381.52 g/mol, XLogP of 6.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,7aR)-6-methyl-5-methylidene-3-phenyl-7a-[(4-phenylphenyl)methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazole is sourced from PubChem (CID 158836069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).