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

C22H31NO2 — CID 11484627

IUPAC[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(2-methylprop-2-enyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-phenylmethanone
SMILESC=C(C)CN1[C@H](C(=O)c2ccccc2)O[C@@H]2C[C@H](C)CC[C@H]2C1(C)C
InChIInChI=1S/C22H31NO2/c1-15(2)14-23-21(20(24)17-9-7-6-8-10-17)25-19-13-16(3)11-12-18(19)22(23,4)5/h6-10,16,18-19,21H,1,11-14H2,2-5H3/t16-,18-,19-,21+/m1/s1
InChIKeyTZWQLTPKIALFST-VELGLUOQSA-N
MW341.50 g/mol
LogP4.69
Rot. Bonds4

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

[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(2-methylprop-2-enyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-phenylmethanone (PubChem CID 11484627) has the molecular formula C22H31NO2 and a molecular weight of 341.50 g/mol. Its IUPAC name is [(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(2-methylprop-2-enyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(2-methylprop-2-enyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-phenylmethanone
PubChem CID11484627
Molecular FormulaC22H31NO2
Molecular Weight341.50 g/mol
Exact Mass341.24
IUPAC Name[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(2-methylprop-2-enyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-phenylmethanone
SMILESC=C(C)CN1[C@H](C(=O)c2ccccc2)O[C@@H]2C[C@H](C)CC[C@H]2C1(C)C
InChIInChI=1S/C22H31NO2/c1-15(2)14-23-21(20(24)17-9-7-6-8-10-17)25-19-13-16(3)11-12-18(19)22(23,4)5/h6-10,16,18-19,21H,1,11-14H2,2-5H3/t16-,18-,19-,21+/m1/s1
InChIKeyTZWQLTPKIALFST-VELGLUOQSA-N
XLogP4.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(2-methylprop-2-enyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-phenylmethanone?
The IUPAC name of [(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(2-methylprop-2-enyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-phenylmethanone (CID 11484627) is [(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(2-methylprop-2-enyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-phenylmethanone.
What is the SMILES notation for [(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(2-methylprop-2-enyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-phenylmethanone?
The canonical SMILES for [(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(2-methylprop-2-enyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-phenylmethanone is C=C(C)CN1[C@H](C(=O)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-(2-methylprop-2-enyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-phenylmethanone?
The InChIKey is TZWQLTPKIALFST-VELGLUOQSA-N. The full InChI is InChI=1S/C22H31NO2/c1-15(2)14-23-21(20(24)17-9-7-6-8-10-17)25-19-13-16(3)11-12-18(19)22(23,4)5/h6-10,16,18-19,21H,1,11-14H2,2-5H3/t16-,18-,19-,21+/m1/s1.
What are the key properties of [(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(2-methylprop-2-enyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-phenylmethanone?
[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(2-methylprop-2-enyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-phenylmethanone has a molecular weight of 341.50 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(2-methylprop-2-enyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-phenylmethanone is sourced from PubChem (CID 11484627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).