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

C27H30FNO — CID 56602075

IUPAC(1S,3aR,4S,6S)-9-(4-fluorophenyl)-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)=C[C@@H]1C[C@H](C)[C@H]2CC[C@H](C)c3c2c1c(C)c1nc(-c2ccc(F)cc2)oc31
InChIInChI=1S/C27H30FNO/c1-14(2)12-19-13-16(4)21-11-6-15(3)22-24(21)23(19)17(5)25-26(22)30-27(29-25)18-7-9-20(28)10-8-18/h7-10,12,15-16,19,21H,6,11,13H2,1-5H3/t15-,16-,19+,21+/m0/s1
InChIKeyMZMXWTCPKIXGRP-ZOGSBNJCSA-N
MW403.54 g/mol
LogP8.01
Rot. Bonds2

About (1S,3aR,4S,6S)-9-(4-fluorophenyl)-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-(4-fluorophenyl)-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 56602075) has the molecular formula C27H30FNO and a molecular weight of 403.54 g/mol. Its IUPAC name is (1S,3aR,4S,6S)-9-(4-fluorophenyl)-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-(4-fluorophenyl)-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 CID56602075
Molecular FormulaC27H30FNO
Molecular Weight403.54 g/mol
Exact Mass403.23
IUPAC Name(1S,3aR,4S,6S)-9-(4-fluorophenyl)-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)=C[C@@H]1C[C@H](C)[C@H]2CC[C@H](C)c3c2c1c(C)c1nc(-c2ccc(F)cc2)oc31
InChIInChI=1S/C27H30FNO/c1-14(2)12-19-13-16(4)21-11-6-15(3)22-24(21)23(19)17(5)25-26(22)30-27(29-25)18-7-9-20(28)10-8-18/h7-10,12,15-16,19,21H,6,11,13H2,1-5H3/t15-,16-,19+,21+/m0/s1
InChIKeyMZMXWTCPKIXGRP-ZOGSBNJCSA-N
XLogP8.01
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.54
LogP ≤ 58.01
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-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-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 56602075) is (1S,3aR,4S,6S)-9-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-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)=C[C@@H]1C[C@H](C)[C@H]2CC[C@H](C)c3c2c1c(C)c1nc(-c2ccc(F)cc2)oc31.
What is the InChIKey of (1S,3aR,4S,6S)-9-(4-fluorophenyl)-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 MZMXWTCPKIXGRP-ZOGSBNJCSA-N. The full InChI is InChI=1S/C27H30FNO/c1-14(2)12-19-13-16(4)21-11-6-15(3)22-24(21)23(19)17(5)25-26(22)30-27(29-25)18-7-9-20(28)10-8-18/h7-10,12,15-16,19,21H,6,11,13H2,1-5H3/t15-,16-,19+,21+/m0/s1.
What are the key properties of (1S,3aR,4S,6S)-9-(4-fluorophenyl)-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-(4-fluorophenyl)-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 403.54 g/mol, XLogP of 8.01, 2 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-(4-fluorophenyl)-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 56602075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).