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

C26H37NO — CID 3003592

IUPAC(1S,3aR,4S,6S)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-9-pentyl-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazole
SMILESCCCCCc1nc2c(C)c3c4c(c2o1)[C@@H](C)CC[C@@H]4[C@@H](C)C[C@H]3C=C(C)C
InChIInChI=1S/C26H37NO/c1-7-8-9-10-21-27-25-18(6)23-19(13-15(2)3)14-17(5)20-12-11-16(4)22(24(20)23)26(25)28-21/h13,16-17,19-20H,7-12,14H2,1-6H3/t16-,17-,19+,20+/m0/s1
InChIKeyOZVSXKKOLMOAHF-RAUXBKROSA-N
MW379.59 g/mol
LogP7.94
Rot. Bonds5

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

(1S,3aR,4S,6S)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-9-pentyl-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazole (PubChem CID 3003592) has the molecular formula C26H37NO and a molecular weight of 379.59 g/mol. Its IUPAC name is (1S,3aR,4S,6S)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-9-pentyl-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazole.

Molecular Properties

Compound Name(1S,3aR,4S,6S)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-9-pentyl-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazole
PubChem CID3003592
Molecular FormulaC26H37NO
Molecular Weight379.59 g/mol
Exact Mass379.29
IUPAC Name(1S,3aR,4S,6S)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-9-pentyl-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazole
SMILESCCCCCc1nc2c(C)c3c4c(c2o1)[C@@H](C)CC[C@@H]4[C@@H](C)C[C@H]3C=C(C)C
InChIInChI=1S/C26H37NO/c1-7-8-9-10-21-27-25-18(6)23-19(13-15(2)3)14-17(5)20-12-11-16(4)22(24(20)23)26(25)28-21/h13,16-17,19-20H,7-12,14H2,1-6H3/t16-,17-,19+,20+/m0/s1
InChIKeyOZVSXKKOLMOAHF-RAUXBKROSA-N
XLogP7.94
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.59
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,3aR,4S,6S)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-9-pentyl-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)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-9-pentyl-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazole?
The IUPAC name of (1S,3aR,4S,6S)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-9-pentyl-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazole (CID 3003592) is (1S,3aR,4S,6S)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-9-pentyl-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)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-9-pentyl-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazole?
The canonical SMILES for (1S,3aR,4S,6S)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-9-pentyl-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazole is CCCCCc1nc2c(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)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-9-pentyl-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazole?
The InChIKey is OZVSXKKOLMOAHF-RAUXBKROSA-N. The full InChI is InChI=1S/C26H37NO/c1-7-8-9-10-21-27-25-18(6)23-19(13-15(2)3)14-17(5)20-12-11-16(4)22(24(20)23)26(25)28-21/h13,16-17,19-20H,7-12,14H2,1-6H3/t16-,17-,19+,20+/m0/s1.
What are the key properties of (1S,3aR,4S,6S)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-9-pentyl-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazole?
(1S,3aR,4S,6S)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-9-pentyl-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazole has a molecular weight of 379.59 g/mol, XLogP of 7.94, 5 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)-9-pentyl-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazole is sourced from PubChem (CID 3003592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).