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

C21H31NOSe — CID 10596668

IUPAC(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-(phenylselanylmethyl)-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
SMILESC=CCN1[C@H](C[Se]c2ccccc2)O[C@@H]2C[C@H](C)CC[C@H]2C1(C)C
InChIInChI=1S/C21H31NOSe/c1-5-13-22-20(15-24-17-9-7-6-8-10-17)23-19-14-16(2)11-12-18(19)21(22,3)4/h5-10,16,18-20H,1,11-15H2,2-4H3/t16-,18-,19-,20+/m1/s1
InChIKeyAXSOOWJTJAPSNS-AFYVEPGGSA-N
MW392.45 g/mol
LogP3.86
Rot. Bonds5

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

(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-(phenylselanylmethyl)-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine (PubChem CID 10596668) has the molecular formula C21H31NOSe and a molecular weight of 392.45 g/mol. Its IUPAC name is (2S,4aS,7R,8aR)-4,4,7-trimethyl-2-(phenylselanylmethyl)-3-prop-2-enyl-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-2-(phenylselanylmethyl)-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
PubChem CID10596668
Molecular FormulaC21H31NOSe
Molecular Weight392.45 g/mol
Exact Mass393.16
IUPAC Name(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-(phenylselanylmethyl)-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
SMILESC=CCN1[C@H](C[Se]c2ccccc2)O[C@@H]2C[C@H](C)CC[C@H]2C1(C)C
InChIInChI=1S/C21H31NOSe/c1-5-13-22-20(15-24-17-9-7-6-8-10-17)23-19-14-16(2)11-12-18(19)21(22,3)4/h5-10,16,18-20H,1,11-15H2,2-4H3/t16-,18-,19-,20+/m1/s1
InChIKeyAXSOOWJTJAPSNS-AFYVEPGGSA-N
XLogP3.86
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 53.86
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-2-(phenylselanylmethyl)-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine with MolForge

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Related Compounds

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
(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]-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
(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
(3S,6R,8R,10S,11S,13S)-2,2,6-trimethyl-13-(2-phenylselanylpropan-2-yl)-11-propan-2-yl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane
CID 139192206
1-But-3-enyl-2,2,6,6-tetramethyl-4-[4-(4-propoxycyclohexyl)phenyl]piperidine
CID 134486601
(1R,3S,5S,9S,12R)-5-benzyl-8,8,12-trimethyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecane
CID 10495425
(1R,2S,5R)-5-methyl-2-[2-[3-methylbut-2-enyl(2-phenylselanylethyl)amino]propan-2-yl]cyclohexan-1-ol
CID 10502346

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,7R,8aR)-4,4,7-trimethyl-2-(phenylselanylmethyl)-3-prop-2-enyl-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-2-(phenylselanylmethyl)-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine (CID 10596668) is (2S,4aS,7R,8aR)-4,4,7-trimethyl-2-(phenylselanylmethyl)-3-prop-2-enyl-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-2-(phenylselanylmethyl)-3-prop-2-enyl-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-2-(phenylselanylmethyl)-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine is 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-2-(phenylselanylmethyl)-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
The InChIKey is AXSOOWJTJAPSNS-AFYVEPGGSA-N. The full InChI is InChI=1S/C21H31NOSe/c1-5-13-22-20(15-24-17-9-7-6-8-10-17)23-19-14-16(2)11-12-18(19)21(22,3)4/h5-10,16,18-20H,1,11-15H2,2-4H3/t16-,18-,19-,20+/m1/s1.
What are the key properties of (2S,4aS,7R,8aR)-4,4,7-trimethyl-2-(phenylselanylmethyl)-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-(phenylselanylmethyl)-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine has a molecular weight of 392.45 g/mol, XLogP of 3.86, 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-2-(phenylselanylmethyl)-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine is sourced from PubChem (CID 10596668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).