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

C21H27NO — CID 56597487

IUPAC(1S,3aR,4S,6S)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-phenaleno[1,2-d][1,3]oxazole
SMILESCC(C)=C[C@@H]1C[C@H](C)[C@H]2CC[C@H](C)c3c2c1c(C)c1ocnc31
InChIInChI=1S/C21H27NO/c1-11(2)8-15-9-13(4)16-7-6-12(3)17-19(16)18(15)14(5)21-20(17)22-10-23-21/h8,10,12-13,15-16H,6-7,9H2,1-5H3/t12-,13-,15+,16+/m0/s1
InChIKeyLNDXGBJPESTGLQ-WMHQRMGPSA-N
MW309.45 g/mol
LogP6.21
Rot. Bonds1

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

(1S,3aR,4S,6S)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-phenaleno[1,2-d][1,3]oxazole (PubChem CID 56597487) has the molecular formula C21H27NO and a molecular weight of 309.45 g/mol. Its IUPAC name is (1S,3aR,4S,6S)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-phenaleno[1,2-d][1,3]oxazole.

Molecular Properties

Compound Name(1S,3aR,4S,6S)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-phenaleno[1,2-d][1,3]oxazole
PubChem CID56597487
Molecular FormulaC21H27NO
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC Name(1S,3aR,4S,6S)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-phenaleno[1,2-d][1,3]oxazole
SMILESCC(C)=C[C@@H]1C[C@H](C)[C@H]2CC[C@H](C)c3c2c1c(C)c1ocnc31
InChIInChI=1S/C21H27NO/c1-11(2)8-15-9-13(4)16-7-6-12(3)17-19(16)18(15)14(5)21-20(17)22-10-23-21/h8,10,12-13,15-16H,6-7,9H2,1-5H3/t12-,13-,15+,16+/m0/s1
InChIKeyLNDXGBJPESTGLQ-WMHQRMGPSA-N
XLogP6.21
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.45
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (1S,3aR,4S,6S)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-phenaleno[1,2-d][1,3]oxazole?
The IUPAC name of (1S,3aR,4S,6S)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-phenaleno[1,2-d][1,3]oxazole (CID 56597487) is (1S,3aR,4S,6S)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-phenaleno[1,2-d][1,3]oxazole.
What is the SMILES notation for (1S,3aR,4S,6S)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-phenaleno[1,2-d][1,3]oxazole?
The canonical SMILES for (1S,3aR,4S,6S)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-phenaleno[1,2-d][1,3]oxazole is CC(C)=C[C@@H]1C[C@H](C)[C@H]2CC[C@H](C)c3c2c1c(C)c1ocnc31.
What is the InChIKey of (1S,3aR,4S,6S)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-phenaleno[1,2-d][1,3]oxazole?
The InChIKey is LNDXGBJPESTGLQ-WMHQRMGPSA-N. The full InChI is InChI=1S/C21H27NO/c1-11(2)8-15-9-13(4)16-7-6-12(3)17-19(16)18(15)14(5)21-20(17)22-10-23-21/h8,10,12-13,15-16H,6-7,9H2,1-5H3/t12-,13-,15+,16+/m0/s1.
What are the key properties of (1S,3aR,4S,6S)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-phenaleno[1,2-d][1,3]oxazole?
(1S,3aR,4S,6S)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-phenaleno[1,2-d][1,3]oxazole has a molecular weight of 309.45 g/mol, XLogP of 6.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,4S,6S)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-phenaleno[1,2-d][1,3]oxazole is sourced from PubChem (CID 56597487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).