(2S,4aS,7R,8aR)-3-benzyl-2-[(4S,5S)-3,4-diphenyl-4,5-dihydro-1,2-oxazol-5-yl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine

C33H38N2O2 — CID 102300094

IUPAC(2S,4aS,7R,8aR)-3-benzyl-2-[(4S,5S)-3,4-diphenyl-4,5-dihydro-1,2-oxazol-5-yl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H]([C@H]1ON=C(c3ccccc3)[C@@H]1c1ccccc1)N(Cc1ccccc1)C2(C)C
InChIInChI=1S/C33H38N2O2/c1-23-19-20-27-28(21-23)36-32(35(33(27,2)3)22-24-13-7-4-8-14-24)31-29(25-15-9-5-10-16-25)30(34-37-31)26-17-11-6-12-18-26/h4-18,23,27-29,31-32H,19-22H2,1-3H3/t23-,27-,28-,29+,31+,32+/m1/s1
InChIKeyMVODRQFDKQYFOQ-CRUNBOOESA-N
MW494.68 g/mol
LogP7.02
Rot. Bonds5

About (2S,4aS,7R,8aR)-3-benzyl-2-[(4S,5S)-3,4-diphenyl-4,5-dihydro-1,2-oxazol-5-yl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine

(2S,4aS,7R,8aR)-3-benzyl-2-[(4S,5S)-3,4-diphenyl-4,5-dihydro-1,2-oxazol-5-yl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine (PubChem CID 102300094) has the molecular formula C33H38N2O2 and a molecular weight of 494.68 g/mol. Its IUPAC name is (2S,4aS,7R,8aR)-3-benzyl-2-[(4S,5S)-3,4-diphenyl-4,5-dihydro-1,2-oxazol-5-yl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine.

Molecular Properties

Compound Name(2S,4aS,7R,8aR)-3-benzyl-2-[(4S,5S)-3,4-diphenyl-4,5-dihydro-1,2-oxazol-5-yl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
PubChem CID102300094
Molecular FormulaC33H38N2O2
Molecular Weight494.68 g/mol
Exact Mass494.29
IUPAC Name(2S,4aS,7R,8aR)-3-benzyl-2-[(4S,5S)-3,4-diphenyl-4,5-dihydro-1,2-oxazol-5-yl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H]([C@H]1ON=C(c3ccccc3)[C@@H]1c1ccccc1)N(Cc1ccccc1)C2(C)C
InChIInChI=1S/C33H38N2O2/c1-23-19-20-27-28(21-23)36-32(35(33(27,2)3)22-24-13-7-4-8-14-24)31-29(25-15-9-5-10-16-25)30(34-37-31)26-17-11-6-12-18-26/h4-18,23,27-29,31-32H,19-22H2,1-3H3/t23-,27-,28-,29+,31+,32+/m1/s1
InChIKeyMVODRQFDKQYFOQ-CRUNBOOESA-N
XLogP7.02
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.68
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S,4aS,7R,8aR)-3-benzyl-2-[(4S,5S)-3,4-diphenyl-4,5-dihydro-1,2-oxazol-5-yl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine with MolForge

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Related Compounds

(2S,4aS,7R,8aR)-3-benzyl-2-[(4R,5R)-3,5-diphenyl-4,5-dihydro-1,2-oxazol-4-yl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 102300093
(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-2-[(5R)-3-methyl-4,5-dihydro-1,2-oxazol-5-yl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 11142848
(2S,4aS,7R,8aR)-3-benzyl-2-[(4S,5S)-3,5-diphenyl-4,5-dihydro-1,2-oxazol-4-yl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 102300095
(2S,4aS,7R,8aR)-3-benzyl-2-[(4R,5R)-3,4-diphenyl-4,5-dihydro-1,2-oxazol-5-yl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 102300096

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,7R,8aR)-3-benzyl-2-[(4S,5S)-3,4-diphenyl-4,5-dihydro-1,2-oxazol-5-yl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
The IUPAC name of (2S,4aS,7R,8aR)-3-benzyl-2-[(4S,5S)-3,4-diphenyl-4,5-dihydro-1,2-oxazol-5-yl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine (CID 102300094) is (2S,4aS,7R,8aR)-3-benzyl-2-[(4S,5S)-3,4-diphenyl-4,5-dihydro-1,2-oxazol-5-yl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine.
What is the SMILES notation for (2S,4aS,7R,8aR)-3-benzyl-2-[(4S,5S)-3,4-diphenyl-4,5-dihydro-1,2-oxazol-5-yl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
The canonical SMILES for (2S,4aS,7R,8aR)-3-benzyl-2-[(4S,5S)-3,4-diphenyl-4,5-dihydro-1,2-oxazol-5-yl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine is C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H]([C@H]1ON=C(c3ccccc3)[C@@H]1c1ccccc1)N(Cc1ccccc1)C2(C)C.
What is the InChIKey of (2S,4aS,7R,8aR)-3-benzyl-2-[(4S,5S)-3,4-diphenyl-4,5-dihydro-1,2-oxazol-5-yl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
The InChIKey is MVODRQFDKQYFOQ-CRUNBOOESA-N. The full InChI is InChI=1S/C33H38N2O2/c1-23-19-20-27-28(21-23)36-32(35(33(27,2)3)22-24-13-7-4-8-14-24)31-29(25-15-9-5-10-16-25)30(34-37-31)26-17-11-6-12-18-26/h4-18,23,27-29,31-32H,19-22H2,1-3H3/t23-,27-,28-,29+,31+,32+/m1/s1.
What are the key properties of (2S,4aS,7R,8aR)-3-benzyl-2-[(4S,5S)-3,4-diphenyl-4,5-dihydro-1,2-oxazol-5-yl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
(2S,4aS,7R,8aR)-3-benzyl-2-[(4S,5S)-3,4-diphenyl-4,5-dihydro-1,2-oxazol-5-yl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine has a molecular weight of 494.68 g/mol, XLogP of 7.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,7R,8aR)-3-benzyl-2-[(4S,5S)-3,4-diphenyl-4,5-dihydro-1,2-oxazol-5-yl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine is sourced from PubChem (CID 102300094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).