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

C25H35NO — CID 56601868

IUPAC(1S,3aR,4S,6S)-9-[(2S)-butan-2-yl]-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazole
SMILESCC[C@H](C)c1nc2c(C)c3c4c(c2o1)[C@@H](C)CC[C@@H]4[C@@H](C)C[C@H]3C=C(C)C
InChIInChI=1S/C25H35NO/c1-8-14(4)25-26-23-17(7)21-18(11-13(2)3)12-16(6)19-10-9-15(5)20(22(19)21)24(23)27-25/h11,14-16,18-19H,8-10,12H2,1-7H3/t14-,15-,16-,18+,19+/m0/s1
InChIKeyVLFIFSPZLZAPBS-BEIYGRMHSA-N
MW365.56 g/mol
LogP7.72
Rot. Bonds3

About (1S,3aR,4S,6S)-9-[(2S)-butan-2-yl]-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,3aR,4S,6S)-9-[(2S)-butan-2-yl]-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 56601868) has the molecular formula C25H35NO and a molecular weight of 365.56 g/mol. Its IUPAC name is (1S,3aR,4S,6S)-9-[(2S)-butan-2-yl]-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,3aR,4S,6S)-9-[(2S)-butan-2-yl]-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 CID56601868
Molecular FormulaC25H35NO
Molecular Weight365.56 g/mol
Exact Mass365.27
IUPAC Name(1S,3aR,4S,6S)-9-[(2S)-butan-2-yl]-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazole
SMILESCC[C@H](C)c1nc2c(C)c3c4c(c2o1)[C@@H](C)CC[C@@H]4[C@@H](C)C[C@H]3C=C(C)C
InChIInChI=1S/C25H35NO/c1-8-14(4)25-26-23-17(7)21-18(11-13(2)3)12-16(6)19-10-9-15(5)20(22(19)21)24(23)27-25/h11,14-16,18-19H,8-10,12H2,1-7H3/t14-,15-,16-,18+,19+/m0/s1
InChIKeyVLFIFSPZLZAPBS-BEIYGRMHSA-N
XLogP7.72
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.56
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,3aR,4S,6S)-9-[(2S)-butan-2-yl]-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,3aR,4S,6S)-9-[(2S)-butan-2-yl]-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,3aR,4S,6S)-9-[(2S)-butan-2-yl]-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 56601868) is (1S,3aR,4S,6S)-9-[(2S)-butan-2-yl]-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,3aR,4S,6S)-9-[(2S)-butan-2-yl]-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,3aR,4S,6S)-9-[(2S)-butan-2-yl]-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 CC[C@H](C)c1nc2c(C)c3c4c(c2o1)[C@@H](C)CC[C@@H]4[C@@H](C)C[C@H]3C=C(C)C.
What is the InChIKey of (1S,3aR,4S,6S)-9-[(2S)-butan-2-yl]-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 VLFIFSPZLZAPBS-BEIYGRMHSA-N. The full InChI is InChI=1S/C25H35NO/c1-8-14(4)25-26-23-17(7)21-18(11-13(2)3)12-16(6)19-10-9-15(5)20(22(19)21)24(23)27-25/h11,14-16,18-19H,8-10,12H2,1-7H3/t14-,15-,16-,18+,19+/m0/s1.
What are the key properties of (1S,3aR,4S,6S)-9-[(2S)-butan-2-yl]-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,3aR,4S,6S)-9-[(2S)-butan-2-yl]-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 365.56 g/mol, XLogP of 7.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,4S,6S)-9-[(2S)-butan-2-yl]-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 56601868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).