(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

C21H31NO — CID 102300088

IUPAC(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
SMILESC/C=C/[C@@H]1O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)N1Cc1ccccc1
InChIInChI=1S/C21H31NO/c1-5-9-20-22(15-17-10-7-6-8-11-17)21(3,4)18-13-12-16(2)14-19(18)23-20/h5-11,16,18-20H,12-15H2,1-4H3/b9-5+/t16-,18-,19-,20+/m1/s1
InChIKeyHPVANVIGTHHXSM-RJIJDGDMSA-N
MW313.49 g/mol
LogP5.00
Rot. Bonds3

About (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

(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 (PubChem CID 102300088) has the molecular formula C21H31NO and a molecular weight of 313.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102300088
Molecular FormulaC21H31NO
Molecular Weight313.49 g/mol
Exact Mass313.24
IUPAC Name(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
SMILESC/C=C/[C@@H]1O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)N1Cc1ccccc1
InChIInChI=1S/C21H31NO/c1-5-9-20-22(15-17-10-7-6-8-11-17)21(3,4)18-13-12-16(2)14-19(18)23-20/h5-11,16,18-20H,12-15H2,1-4H3/b9-5+/t16-,18-,19-,20+/m1/s1
InChIKeyHPVANVIGTHHXSM-RJIJDGDMSA-N
XLogP5.00
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.49
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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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
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
1-(3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl)propan-1-one
CID 14571052
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CID 134880128
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(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
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C=C/[C@@H]1O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)N1Cc1ccccc1.
What is the InChIKey of (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?
The InChIKey is HPVANVIGTHHXSM-RJIJDGDMSA-N. The full InChI is InChI=1S/C21H31NO/c1-5-9-20-22(15-17-10-7-6-8-11-17)21(3,4)18-13-12-16(2)14-19(18)23-20/h5-11,16,18-20H,12-15H2,1-4H3/b9-5+/t16-,18-,19-,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 313.49 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102300088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).