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

C18H31NO2 — CID 11415150

IUPAC1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylpropan-1-one
SMILESC=CCN1[C@H](C(=O)C(C)C)O[C@@H]2C[C@H](C)CC[C@H]2C1(C)C
InChIInChI=1S/C18H31NO2/c1-7-10-19-17(16(20)12(2)3)21-15-11-13(4)8-9-14(15)18(19,5)6/h7,12-15,17H,1,8-11H2,2-6H3/t13-,14-,15-,17+/m1/s1
InChIKeyQMOBFVPOLCYDLO-ANQUJSFKSA-N
MW293.45 g/mol
LogP3.64
Rot. Bonds4

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

1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylpropan-1-one (PubChem CID 11415150) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is 1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylpropan-1-one
PubChem CID11415150
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Name1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylpropan-1-one
SMILESC=CCN1[C@H](C(=O)C(C)C)O[C@@H]2C[C@H](C)CC[C@H]2C1(C)C
InChIInChI=1S/C18H31NO2/c1-7-10-19-17(16(20)12(2)3)21-15-11-13(4)8-9-14(15)18(19,5)6/h7,12-15,17H,1,8-11H2,2-6H3/t13-,14-,15-,17+/m1/s1
InChIKeyQMOBFVPOLCYDLO-ANQUJSFKSA-N
XLogP3.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylpropan-1-one with MolForge

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Related Compounds

(3S)-3-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylhept-6-en-3-ol
CID 11484877
(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
1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-(1-phenylselanylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-3-yl]prop-2-en-1-one
CID 100977032
(S)-[(2S,4aS,7R,8aR)-3-[(E)-but-2-enyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-phenylmethanol
CID 11991618
(1R,3S,4R,5S,9S,12R)-4-ethenyl-5,8,8,12-tetramethyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-6-one
CID 11346462
(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)-2-(2-bromophenyl)-4,4,7-trimethyl-3-(2-methylprop-2-enyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 12015489
(2S,7R)-2-(2-bromophenyl)-4,4,7-trimethyl-3-[(E)-3-phenylprop-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 135077366
1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-2-phenylethanone
CID 11723439
(3S,4R,5R,12R)-8,8,12-trimethyl-4-propan-2-yl-5-prop-1-en-2-yl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-4-ol
CID 102342869
(1R,3R,4R,5R,9R,12R)-8,8,12-trimethyl-4-propan-2-yl-5-prop-1-en-2-yl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-4-ol
CID 71483109
8,8,12-trimethyl-4-phenyl-5-propan-2-yl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-4-ol
CID 75299890

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylpropan-1-one (CID 11415150) is 1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylpropan-1-one is C=CCN1[C@H](C(=O)C(C)C)O[C@@H]2C[C@H](C)CC[C@H]2C1(C)C.
What is the InChIKey of 1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylpropan-1-one?
The InChIKey is QMOBFVPOLCYDLO-ANQUJSFKSA-N. The full InChI is InChI=1S/C18H31NO2/c1-7-10-19-17(16(20)12(2)3)21-15-11-13(4)8-9-14(15)18(19,5)6/h7,12-15,17H,1,8-11H2,2-6H3/t13-,14-,15-,17+/m1/s1.
What are the key properties of 1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylpropan-1-one?
1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylpropan-1-one has a molecular weight of 293.45 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylpropan-1-one is sourced from PubChem (CID 11415150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).