(3R,6R,7aR)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-7a-[(4-phenylphenyl)methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one

C27H29NO2 — CID 167130948

IUPAC(3R,6R,7aR)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-7a-[(4-phenylphenyl)methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
SMILESC=C(/C=C\C=C/C)[C@@H]1CO[C@@]2(Cc3ccc(-c4ccccc4)cc3)C[C@@H](C)C(=O)N12
InChIInChI=1S/C27H29NO2/c1-4-5-7-10-20(2)25-19-30-27(17-21(3)26(29)28(25)27)18-22-13-15-24(16-14-22)23-11-8-6-9-12-23/h4-16,21,25H,2,17-19H2,1,3H3/b5-4-,10-7-/t21-,25+,27-/m1/s1
InChIKeyMKADYKSGHCFLEZ-SORSLYLLSA-N
MW399.53 g/mol
LogP5.55
Rot. Bonds6

About (3R,6R,7aR)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-7a-[(4-phenylphenyl)methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one

(3R,6R,7aR)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-7a-[(4-phenylphenyl)methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one (PubChem CID 167130948) has the molecular formula C27H29NO2 and a molecular weight of 399.53 g/mol. Its IUPAC name is (3R,6R,7aR)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-7a-[(4-phenylphenyl)methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3R,6R,7aR)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-7a-[(4-phenylphenyl)methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
PubChem CID167130948
Molecular FormulaC27H29NO2
Molecular Weight399.53 g/mol
Exact Mass399.22
IUPAC Name(3R,6R,7aR)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-7a-[(4-phenylphenyl)methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
SMILESC=C(/C=C\C=C/C)[C@@H]1CO[C@@]2(Cc3ccc(-c4ccccc4)cc3)C[C@@H](C)C(=O)N12
InChIInChI=1S/C27H29NO2/c1-4-5-7-10-20(2)25-19-30-27(17-21(3)26(29)28(25)27)18-22-13-15-24(16-14-22)23-11-8-6-9-12-23/h4-16,21,25H,2,17-19H2,1,3H3/b5-4-,10-7-/t21-,25+,27-/m1/s1
InChIKeyMKADYKSGHCFLEZ-SORSLYLLSA-N
XLogP5.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.53
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,6R,7aR)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-7a-[(4-phenylphenyl)methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The IUPAC name of (3R,6R,7aR)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-7a-[(4-phenylphenyl)methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one (CID 167130948) is (3R,6R,7aR)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-7a-[(4-phenylphenyl)methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one.
What is the SMILES notation for (3R,6R,7aR)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-7a-[(4-phenylphenyl)methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The canonical SMILES for (3R,6R,7aR)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-7a-[(4-phenylphenyl)methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one is C=C(/C=C\C=C/C)[C@@H]1CO[C@@]2(Cc3ccc(-c4ccccc4)cc3)C[C@@H](C)C(=O)N12.
What is the InChIKey of (3R,6R,7aR)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-7a-[(4-phenylphenyl)methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The InChIKey is MKADYKSGHCFLEZ-SORSLYLLSA-N. The full InChI is InChI=1S/C27H29NO2/c1-4-5-7-10-20(2)25-19-30-27(17-21(3)26(29)28(25)27)18-22-13-15-24(16-14-22)23-11-8-6-9-12-23/h4-16,21,25H,2,17-19H2,1,3H3/b5-4-,10-7-/t21-,25+,27-/m1/s1.
What are the key properties of (3R,6R,7aR)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-7a-[(4-phenylphenyl)methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
(3R,6R,7aR)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-7a-[(4-phenylphenyl)methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one has a molecular weight of 399.53 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,7aR)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-7a-[(4-phenylphenyl)methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one is sourced from PubChem (CID 167130948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).