(1S,4S,6S)-9-(2-methoxyphenyl)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazole

C28H33NO2 — CID 71594032

IUPAC(1S,4S,6S)-9-(2-methoxyphenyl)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazole
SMILESCOc1ccccc1-c1nc2c(C)c3c4c(c2o1)[C@@H](C)CCC4[C@@H](C)C[C@H]3C=C(C)C
InChIInChI=1S/C28H33NO2/c1-15(2)13-19-14-17(4)20-12-11-16(3)23-25(20)24(19)18(5)26-27(23)31-28(29-26)21-9-7-8-10-22(21)30-6/h7-10,13,16-17,19-20H,11-12,14H2,1-6H3/t16-,17-,19+,20?/m0/s1
InChIKeyIAMAJRYSKVVGGN-POIHQQSKSA-N
MW415.58 g/mol
LogP7.88
Rot. Bonds3

About (1S,4S,6S)-9-(2-methoxyphenyl)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazole

(1S,4S,6S)-9-(2-methoxyphenyl)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazole (PubChem CID 71594032) has the molecular formula C28H33NO2 and a molecular weight of 415.58 g/mol. Its IUPAC name is (1S,4S,6S)-9-(2-methoxyphenyl)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazole.

Molecular Properties

Compound Name(1S,4S,6S)-9-(2-methoxyphenyl)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazole
PubChem CID71594032
Molecular FormulaC28H33NO2
Molecular Weight415.58 g/mol
Exact Mass415.25
IUPAC Name(1S,4S,6S)-9-(2-methoxyphenyl)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazole
SMILESCOc1ccccc1-c1nc2c(C)c3c4c(c2o1)[C@@H](C)CCC4[C@@H](C)C[C@H]3C=C(C)C
InChIInChI=1S/C28H33NO2/c1-15(2)13-19-14-17(4)20-12-11-16(3)23-25(20)24(19)18(5)26-27(23)31-28(29-26)21-9-7-8-10-22(21)30-6/h7-10,13,16-17,19-20H,11-12,14H2,1-6H3/t16-,17-,19+,20?/m0/s1
InChIKeyIAMAJRYSKVVGGN-POIHQQSKSA-N
XLogP7.88
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.58
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,4S,6S)-9-(2-methoxyphenyl)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,6S)-9-(2-methoxyphenyl)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazole?
The IUPAC name of (1S,4S,6S)-9-(2-methoxyphenyl)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazole (CID 71594032) is (1S,4S,6S)-9-(2-methoxyphenyl)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazole.
What is the SMILES notation for (1S,4S,6S)-9-(2-methoxyphenyl)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazole?
The canonical SMILES for (1S,4S,6S)-9-(2-methoxyphenyl)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazole is COc1ccccc1-c1nc2c(C)c3c4c(c2o1)[C@@H](C)CCC4[C@@H](C)C[C@H]3C=C(C)C.
What is the InChIKey of (1S,4S,6S)-9-(2-methoxyphenyl)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazole?
The InChIKey is IAMAJRYSKVVGGN-POIHQQSKSA-N. The full InChI is InChI=1S/C28H33NO2/c1-15(2)13-19-14-17(4)20-12-11-16(3)23-25(20)24(19)18(5)26-27(23)31-28(29-26)21-9-7-8-10-22(21)30-6/h7-10,13,16-17,19-20H,11-12,14H2,1-6H3/t16-,17-,19+,20?/m0/s1.
What are the key properties of (1S,4S,6S)-9-(2-methoxyphenyl)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazole?
(1S,4S,6S)-9-(2-methoxyphenyl)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazole has a molecular weight of 415.58 g/mol, XLogP of 7.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6S)-9-(2-methoxyphenyl)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazole is sourced from PubChem (CID 71594032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).