(2S,7R)-2-(2-bromophenyl)-4,4,7-trimethyl-3-[(E)-4-phenylmethoxybut-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine

C28H36BrNO2 — CID 135077370

IUPAC(2S,7R)-2-(2-bromophenyl)-4,4,7-trimethyl-3-[(E)-4-phenylmethoxybut-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
SMILESC[C@@H]1CCC2C(C1)O[C@@H](c1ccccc1Br)N(C/C=C/COCc1ccccc1)C2(C)C
InChIInChI=1S/C28H36BrNO2/c1-21-15-16-24-26(19-21)32-27(23-13-7-8-14-25(23)29)30(28(24,2)3)17-9-10-18-31-20-22-11-5-4-6-12-22/h4-14,21,24,26-27H,15-20H2,1-3H3/b10-9+/t21-,24?,26?,27+/m1/s1
InChIKeyXDDWSJOYSFRLQP-PZLZFDOSSA-N
MW498.51 g/mol
LogP7.14
Rot. Bonds7

About (2S,7R)-2-(2-bromophenyl)-4,4,7-trimethyl-3-[(E)-4-phenylmethoxybut-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine

(2S,7R)-2-(2-bromophenyl)-4,4,7-trimethyl-3-[(E)-4-phenylmethoxybut-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine (PubChem CID 135077370) has the molecular formula C28H36BrNO2 and a molecular weight of 498.51 g/mol. Its IUPAC name is (2S,7R)-2-(2-bromophenyl)-4,4,7-trimethyl-3-[(E)-4-phenylmethoxybut-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine.

Molecular Properties

Compound Name(2S,7R)-2-(2-bromophenyl)-4,4,7-trimethyl-3-[(E)-4-phenylmethoxybut-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
PubChem CID135077370
Molecular FormulaC28H36BrNO2
Molecular Weight498.51 g/mol
Exact Mass497.19
IUPAC Name(2S,7R)-2-(2-bromophenyl)-4,4,7-trimethyl-3-[(E)-4-phenylmethoxybut-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
SMILESC[C@@H]1CCC2C(C1)O[C@@H](c1ccccc1Br)N(C/C=C/COCc1ccccc1)C2(C)C
InChIInChI=1S/C28H36BrNO2/c1-21-15-16-24-26(19-21)32-27(23-13-7-8-14-25(23)29)30(28(24,2)3)17-9-10-18-31-20-22-11-5-4-6-12-22/h4-14,21,24,26-27H,15-20H2,1-3H3/b10-9+/t21-,24?,26?,27+/m1/s1
InChIKeyXDDWSJOYSFRLQP-PZLZFDOSSA-N
XLogP7.14
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.51
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R,5S)-3-benzyl-4-(2-bromophenyl)-5-phenylmethoxy-1,3-oxazinane
CID 44185999
(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-2-[(E)-2-phenylethenyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 11653690
(2S,4aS,7R,8aR)-3-benzyl-2-[(1R,2R)-2-methoxy-2-phenyl-1-phenylselanylethyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 11692586
(2S,4aS,7R,8aR)-2-(2-bromophenyl)-4,4,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine
CID 12015486
(2R,4aR,7S,8aS)-3-[2-(2-bromophenyl)ethyl]-4,4,7-trimethyl-2-(2-methylpropyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 134868818
(2R,4aR,7S,8aS)-3-[2-(2-bromophenyl)ethyl]-4,4,7-trimethyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 134868819
(2R,4aR,7S,8aS)-3-[2-(2-bromophenyl)ethyl]-4,4,7-trimethyl-2-(phenylmethoxymethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 134868868
(2R,4aR,7S,8aS)-3-[2-(2-bromophenyl)ethyl]-2-[(4-methoxyphenyl)methyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 134868869
(2R,4aR,7S,8aS)-3-[2-(2-bromophenyl)ethyl]-2,4,4,7-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 134869020
(1S,8R,15R)-8-benzyl-11,11,15-trimethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene
CID 134998250
(1S,8S,15R)-8-benzyl-11,11,15-trimethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene
CID 134998691
(2S,7R)-2-(2-bromophenyl)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 135077359

Frequently Asked Questions

What is the IUPAC name of (2S,7R)-2-(2-bromophenyl)-4,4,7-trimethyl-3-[(E)-4-phenylmethoxybut-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
The IUPAC name of (2S,7R)-2-(2-bromophenyl)-4,4,7-trimethyl-3-[(E)-4-phenylmethoxybut-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine (CID 135077370) is (2S,7R)-2-(2-bromophenyl)-4,4,7-trimethyl-3-[(E)-4-phenylmethoxybut-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine.
What is the SMILES notation for (2S,7R)-2-(2-bromophenyl)-4,4,7-trimethyl-3-[(E)-4-phenylmethoxybut-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
The canonical SMILES for (2S,7R)-2-(2-bromophenyl)-4,4,7-trimethyl-3-[(E)-4-phenylmethoxybut-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine is C[C@@H]1CCC2C(C1)O[C@@H](c1ccccc1Br)N(C/C=C/COCc1ccccc1)C2(C)C.
What is the InChIKey of (2S,7R)-2-(2-bromophenyl)-4,4,7-trimethyl-3-[(E)-4-phenylmethoxybut-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
The InChIKey is XDDWSJOYSFRLQP-PZLZFDOSSA-N. The full InChI is InChI=1S/C28H36BrNO2/c1-21-15-16-24-26(19-21)32-27(23-13-7-8-14-25(23)29)30(28(24,2)3)17-9-10-18-31-20-22-11-5-4-6-12-22/h4-14,21,24,26-27H,15-20H2,1-3H3/b10-9+/t21-,24?,26?,27+/m1/s1.
What are the key properties of (2S,7R)-2-(2-bromophenyl)-4,4,7-trimethyl-3-[(E)-4-phenylmethoxybut-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
(2S,7R)-2-(2-bromophenyl)-4,4,7-trimethyl-3-[(E)-4-phenylmethoxybut-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine has a molecular weight of 498.51 g/mol, XLogP of 7.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7R)-2-(2-bromophenyl)-4,4,7-trimethyl-3-[(E)-4-phenylmethoxybut-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine is sourced from PubChem (CID 135077370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).