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

C24H33NOS — CID 56601869

IUPAC(1S,3aR,4S,6S)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-9-(2-methylsulfanylethyl)-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazole
SMILESCSCCc1nc2c(C)c3c4c(c2o1)[C@@H](C)CC[C@@H]4[C@@H](C)C[C@H]3C=C(C)C
InChIInChI=1S/C24H33NOS/c1-13(2)11-17-12-15(4)18-8-7-14(3)20-22(18)21(17)16(5)23-24(20)26-19(25-23)9-10-27-6/h11,14-15,17-18H,7-10,12H2,1-6H3/t14-,15-,17+,18+/m0/s1
InChIKeyAHDIOVOPFAITIE-CWLKWCNXSA-N
MW383.60 g/mol
LogP7.11
Rot. Bonds4

About (1S,3aR,4S,6S)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-9-(2-methylsulfanylethyl)-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-(2-methylsulfanylethyl)-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazole (PubChem CID 56601869) has the molecular formula C24H33NOS and a molecular weight of 383.60 g/mol. Its IUPAC name is (1S,3aR,4S,6S)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-9-(2-methylsulfanylethyl)-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-(2-methylsulfanylethyl)-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazole
PubChem CID56601869
Molecular FormulaC24H33NOS
Molecular Weight383.60 g/mol
Exact Mass383.23
IUPAC Name(1S,3aR,4S,6S)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-9-(2-methylsulfanylethyl)-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazole
SMILESCSCCc1nc2c(C)c3c4c(c2o1)[C@@H](C)CC[C@@H]4[C@@H](C)C[C@H]3C=C(C)C
InChIInChI=1S/C24H33NOS/c1-13(2)11-17-12-15(4)18-8-7-14(3)20-22(18)21(17)16(5)23-24(20)26-19(25-23)9-10-27-6/h11,14-15,17-18H,7-10,12H2,1-6H3/t14-,15-,17+,18+/m0/s1
InChIKeyAHDIOVOPFAITIE-CWLKWCNXSA-N
XLogP7.11
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.60
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,3aR,4S,6S)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-9-(2-methylsulfanylethyl)-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-(2-methylsulfanylethyl)-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-(2-methylsulfanylethyl)-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazole (CID 56601869) is (1S,3aR,4S,6S)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-9-(2-methylsulfanylethyl)-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-(2-methylsulfanylethyl)-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-(2-methylsulfanylethyl)-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazole is CSCCc1nc2c(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-(2-methylsulfanylethyl)-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazole?
The InChIKey is AHDIOVOPFAITIE-CWLKWCNXSA-N. The full InChI is InChI=1S/C24H33NOS/c1-13(2)11-17-12-15(4)18-8-7-14(3)20-22(18)21(17)16(5)23-24(20)26-19(25-23)9-10-27-6/h11,14-15,17-18H,7-10,12H2,1-6H3/t14-,15-,17+,18+/m0/s1.
What are the key properties of (1S,3aR,4S,6S)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-9-(2-methylsulfanylethyl)-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-(2-methylsulfanylethyl)-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazole has a molecular weight of 383.60 g/mol, XLogP of 7.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 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-(2-methylsulfanylethyl)-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazole is sourced from PubChem (CID 56601869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).