(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(3-methylbut-2-enyl)-2-(phenylselanylmethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine

C23H35NOSe — CID 10788261

IUPAC(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(3-methylbut-2-enyl)-2-(phenylselanylmethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
SMILESCC(C)=CCN1[C@H](C[Se]c2ccccc2)O[C@@H]2C[C@H](C)CC[C@H]2C1(C)C
InChIInChI=1S/C23H35NOSe/c1-17(2)13-14-24-22(16-26-19-9-7-6-8-10-19)25-21-15-18(3)11-12-20(21)23(24,4)5/h6-10,13,18,20-22H,11-12,14-16H2,1-5H3/t18-,20-,21-,22+/m1/s1
InChIKeyQNPVVCHVWDLNPW-NMIHRBCNSA-N
MW420.50 g/mol
LogP4.64
Rot. Bonds5

About (2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(3-methylbut-2-enyl)-2-(phenylselanylmethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine

(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(3-methylbut-2-enyl)-2-(phenylselanylmethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine (PubChem CID 10788261) has the molecular formula C23H35NOSe and a molecular weight of 420.50 g/mol. Its IUPAC name is (2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(3-methylbut-2-enyl)-2-(phenylselanylmethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine.

Molecular Properties

Compound Name(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(3-methylbut-2-enyl)-2-(phenylselanylmethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
PubChem CID10788261
Molecular FormulaC23H35NOSe
Molecular Weight420.50 g/mol
Exact Mass421.19
IUPAC Name(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(3-methylbut-2-enyl)-2-(phenylselanylmethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
SMILESCC(C)=CCN1[C@H](C[Se]c2ccccc2)O[C@@H]2C[C@H](C)CC[C@H]2C1(C)C
InChIInChI=1S/C23H35NOSe/c1-17(2)13-14-24-22(16-26-19-9-7-6-8-10-19)25-21-15-18(3)11-12-20(21)23(24,4)5/h6-10,13,18,20-22H,11-12,14-16H2,1-5H3/t18-,20-,21-,22+/m1/s1
InChIKeyQNPVVCHVWDLNPW-NMIHRBCNSA-N
XLogP4.64
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(3-methylbut-2-enyl)-2-(phenylselanylmethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine with MolForge

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Related Compounds

1-But-3-enyl-4-[2-fluoro-4-(4-propoxycyclohexyl)phenyl]-2,2,6,6-tetramethylpiperidine
CID 134486608
1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-[(1R)-1-phenylselanylethyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-3-yl]prop-2-en-1-one
CID 10526149
(1R,2S,5R)-5-methyl-2-[2-[[(2S)-4-methylpent-3-en-2-yl]-(2-phenylselanylethyl)amino]propan-2-yl]cyclohexan-1-ol
CID 10789068
(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-[(1R)-1-phenylselanylethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine
CID 10832714
(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
1-(3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl)-2-methylpropan-1-one
CID 14571050
(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 102300088
(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]-2,4,4,7-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 134869020
(2S,4aS,7R,8S,8aR)-4,4,7,8-tetramethyl-2-[(E)-2-phenylethenyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine
CID 134880128
(1S,2R,5S)-5-methyl-2-[2-[(1R)-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]cyclohexan-1-ol
CID 134913482
(2S,4aS,7R,8aR)-3-benzyl-2-[(1R,2R)-2-methoxy-1-phenylselanylpropyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 134930797

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(3-methylbut-2-enyl)-2-(phenylselanylmethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
The IUPAC name of (2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(3-methylbut-2-enyl)-2-(phenylselanylmethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine (CID 10788261) is (2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(3-methylbut-2-enyl)-2-(phenylselanylmethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine.
What is the SMILES notation for (2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(3-methylbut-2-enyl)-2-(phenylselanylmethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
The canonical SMILES for (2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(3-methylbut-2-enyl)-2-(phenylselanylmethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine is CC(C)=CCN1[C@H](C[Se]c2ccccc2)O[C@@H]2C[C@H](C)CC[C@H]2C1(C)C.
What is the InChIKey of (2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(3-methylbut-2-enyl)-2-(phenylselanylmethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
The InChIKey is QNPVVCHVWDLNPW-NMIHRBCNSA-N. The full InChI is InChI=1S/C23H35NOSe/c1-17(2)13-14-24-22(16-26-19-9-7-6-8-10-19)25-21-15-18(3)11-12-20(21)23(24,4)5/h6-10,13,18,20-22H,11-12,14-16H2,1-5H3/t18-,20-,21-,22+/m1/s1.
What are the key properties of (2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(3-methylbut-2-enyl)-2-(phenylselanylmethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(3-methylbut-2-enyl)-2-(phenylselanylmethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine has a molecular weight of 420.50 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(3-methylbut-2-enyl)-2-(phenylselanylmethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine is sourced from PubChem (CID 10788261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).