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

C27H34BrNO — CID 135077367

IUPAC(2S,7R)-2-(2-bromophenyl)-4,4,7-trimethyl-3-[(E)-2-methyl-3-phenylprop-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
SMILESC/C(=C\c1ccccc1)CN1[C@H](c2ccccc2Br)OC2C[C@H](C)CCC2C1(C)C
InChIInChI=1S/C27H34BrNO/c1-19-14-15-23-25(17-19)30-26(22-12-8-9-13-24(22)28)29(27(23,3)4)18-20(2)16-21-10-6-5-7-11-21/h5-13,16,19,23,25-26H,14-15,17-18H2,1-4H3/b20-16+/t19-,23?,25?,26+/m1/s1
InChIKeyPWZNEXXADYOZBC-YBASBPQPSA-N
MW468.48 g/mol
LogP7.47
Rot. Bonds4

About (2S,7R)-2-(2-bromophenyl)-4,4,7-trimethyl-3-[(E)-2-methyl-3-phenylprop-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)-2-methyl-3-phenylprop-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine (PubChem CID 135077367) has the molecular formula C27H34BrNO and a molecular weight of 468.48 g/mol. Its IUPAC name is (2S,7R)-2-(2-bromophenyl)-4,4,7-trimethyl-3-[(E)-2-methyl-3-phenylprop-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)-2-methyl-3-phenylprop-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
PubChem CID135077367
Molecular FormulaC27H34BrNO
Molecular Weight468.48 g/mol
Exact Mass467.18
IUPAC Name(2S,7R)-2-(2-bromophenyl)-4,4,7-trimethyl-3-[(E)-2-methyl-3-phenylprop-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
SMILESC/C(=C\c1ccccc1)CN1[C@H](c2ccccc2Br)OC2C[C@H](C)CCC2C1(C)C
InChIInChI=1S/C27H34BrNO/c1-19-14-15-23-25(17-19)30-26(22-12-8-9-13-24(22)28)29(27(23,3)4)18-20(2)16-21-10-6-5-7-11-21/h5-13,16,19,23,25-26H,14-15,17-18H2,1-4H3/b20-16+/t19-,23?,25?,26+/m1/s1
InChIKeyPWZNEXXADYOZBC-YBASBPQPSA-N
XLogP7.47
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.48
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Launch Full Analysis

Related Compounds

(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-8,11,11,15-tetramethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene
CID 134996779
(1S,8R,15R)-8,11,11,15-tetramethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene
CID 134997032
(1S,8S,15R)-8,11,11,15-tetramethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene
CID 134997033
(1S,8S,15R)-8-benzyl-8,11,11,15-tetramethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene
CID 134997297

Frequently Asked Questions

What is the IUPAC name of (2S,7R)-2-(2-bromophenyl)-4,4,7-trimethyl-3-[(E)-2-methyl-3-phenylprop-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)-2-methyl-3-phenylprop-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine (CID 135077367) is (2S,7R)-2-(2-bromophenyl)-4,4,7-trimethyl-3-[(E)-2-methyl-3-phenylprop-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)-2-methyl-3-phenylprop-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)-2-methyl-3-phenylprop-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine is C/C(=C\c1ccccc1)CN1[C@H](c2ccccc2Br)OC2C[C@H](C)CCC2C1(C)C.
What is the InChIKey of (2S,7R)-2-(2-bromophenyl)-4,4,7-trimethyl-3-[(E)-2-methyl-3-phenylprop-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
The InChIKey is PWZNEXXADYOZBC-YBASBPQPSA-N. The full InChI is InChI=1S/C27H34BrNO/c1-19-14-15-23-25(17-19)30-26(22-12-8-9-13-24(22)28)29(27(23,3)4)18-20(2)16-21-10-6-5-7-11-21/h5-13,16,19,23,25-26H,14-15,17-18H2,1-4H3/b20-16+/t19-,23?,25?,26+/m1/s1.
What are the key properties of (2S,7R)-2-(2-bromophenyl)-4,4,7-trimethyl-3-[(E)-2-methyl-3-phenylprop-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)-2-methyl-3-phenylprop-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine has a molecular weight of 468.48 g/mol, XLogP of 7.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7R)-2-(2-bromophenyl)-4,4,7-trimethyl-3-[(E)-2-methyl-3-phenylprop-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine is sourced from PubChem (CID 135077367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).