(3S,7aS)-3-phenyl-7a-[4-(1-phenylmethoxyethyl)cyclohexyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one

C27H33NO3 — CID 68965305

IUPAC(3S,7aS)-3-phenyl-7a-[4-(1-phenylmethoxyethyl)cyclohexyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
SMILESCC(OCc1ccccc1)C1CCC([C@@]23CCC(=O)N2[C@@H](c2ccccc2)CO3)CC1
InChIInChI=1S/C27H33NO3/c1-20(30-18-21-8-4-2-5-9-21)22-12-14-24(15-13-22)27-17-16-26(29)28(27)25(19-31-27)23-10-6-3-7-11-23/h2-11,20,22,24-25H,12-19H2,1H3/t20?,22?,24?,25-,27+/m1/s1
InChIKeyJMWHVWKKDDQOCS-YATPRQNBSA-N
MW419.57 g/mol
LogP5.49
Rot. Bonds6

About (3S,7aS)-3-phenyl-7a-[4-(1-phenylmethoxyethyl)cyclohexyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one

(3S,7aS)-3-phenyl-7a-[4-(1-phenylmethoxyethyl)cyclohexyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one (PubChem CID 68965305) has the molecular formula C27H33NO3 and a molecular weight of 419.57 g/mol. Its IUPAC name is (3S,7aS)-3-phenyl-7a-[4-(1-phenylmethoxyethyl)cyclohexyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3S,7aS)-3-phenyl-7a-[4-(1-phenylmethoxyethyl)cyclohexyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
PubChem CID68965305
Molecular FormulaC27H33NO3
Molecular Weight419.57 g/mol
Exact Mass419.25
IUPAC Name(3S,7aS)-3-phenyl-7a-[4-(1-phenylmethoxyethyl)cyclohexyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
SMILESCC(OCc1ccccc1)C1CCC([C@@]23CCC(=O)N2[C@@H](c2ccccc2)CO3)CC1
InChIInChI=1S/C27H33NO3/c1-20(30-18-21-8-4-2-5-9-21)22-12-14-24(15-13-22)27-17-16-26(29)28(27)25(19-31-27)23-10-6-3-7-11-23/h2-11,20,22,24-25H,12-19H2,1H3/t20?,22?,24?,25-,27+/m1/s1
InChIKeyJMWHVWKKDDQOCS-YATPRQNBSA-N
XLogP5.49
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,7aS)-3-phenyl-7a-[4-(1-phenylmethoxyethyl)cyclohexyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The IUPAC name of (3S,7aS)-3-phenyl-7a-[4-(1-phenylmethoxyethyl)cyclohexyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one (CID 68965305) is (3S,7aS)-3-phenyl-7a-[4-(1-phenylmethoxyethyl)cyclohexyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one.
What is the SMILES notation for (3S,7aS)-3-phenyl-7a-[4-(1-phenylmethoxyethyl)cyclohexyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The canonical SMILES for (3S,7aS)-3-phenyl-7a-[4-(1-phenylmethoxyethyl)cyclohexyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one is CC(OCc1ccccc1)C1CCC([C@@]23CCC(=O)N2[C@@H](c2ccccc2)CO3)CC1.
What is the InChIKey of (3S,7aS)-3-phenyl-7a-[4-(1-phenylmethoxyethyl)cyclohexyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The InChIKey is JMWHVWKKDDQOCS-YATPRQNBSA-N. The full InChI is InChI=1S/C27H33NO3/c1-20(30-18-21-8-4-2-5-9-21)22-12-14-24(15-13-22)27-17-16-26(29)28(27)25(19-31-27)23-10-6-3-7-11-23/h2-11,20,22,24-25H,12-19H2,1H3/t20?,22?,24?,25-,27+/m1/s1.
What are the key properties of (3S,7aS)-3-phenyl-7a-[4-(1-phenylmethoxyethyl)cyclohexyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
(3S,7aS)-3-phenyl-7a-[4-(1-phenylmethoxyethyl)cyclohexyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one has a molecular weight of 419.57 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aS)-3-phenyl-7a-[4-(1-phenylmethoxyethyl)cyclohexyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one is sourced from PubChem (CID 68965305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).