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

C23H31NO2 — CID 56602071

IUPAC(1R)-1-[(1S,3aR,4S,6S)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazol-9-yl]ethanol
SMILESCC(C)=C[C@@H]1C[C@H](C)[C@H]2CC[C@H](C)c3c2c1c(C)c1nc([C@@H](C)O)oc31
InChIInChI=1S/C23H31NO2/c1-11(2)9-16-10-13(4)17-8-7-12(3)18-20(17)19(16)14(5)21-22(18)26-23(24-21)15(6)25/h9,12-13,15-17,25H,7-8,10H2,1-6H3/t12-,13-,15+,16+,17+/m0/s1
InChIKeyQWRZRUWNANXFQJ-UQFXTHDASA-N
MW353.51 g/mol
LogP6.26
Rot. Bonds2

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

(1R)-1-[(1S,3aR,4S,6S)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazol-9-yl]ethanol (PubChem CID 56602071) has the molecular formula C23H31NO2 and a molecular weight of 353.51 g/mol. Its IUPAC name is (1R)-1-[(1S,3aR,4S,6S)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazol-9-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-[(1S,3aR,4S,6S)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazol-9-yl]ethanol
PubChem CID56602071
Molecular FormulaC23H31NO2
Molecular Weight353.51 g/mol
Exact Mass353.24
IUPAC Name(1R)-1-[(1S,3aR,4S,6S)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazol-9-yl]ethanol
SMILESCC(C)=C[C@@H]1C[C@H](C)[C@H]2CC[C@H](C)c3c2c1c(C)c1nc([C@@H](C)O)oc31
InChIInChI=1S/C23H31NO2/c1-11(2)9-16-10-13(4)17-8-7-12(3)18-20(17)19(16)14(5)21-22(18)26-23(24-21)15(6)25/h9,12-13,15-17,25H,7-8,10H2,1-6H3/t12-,13-,15+,16+,17+/m0/s1
InChIKeyQWRZRUWNANXFQJ-UQFXTHDASA-N
XLogP6.26
TPSA46.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.51
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R)-1-[(1S,3aR,4S,6S)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazol-9-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(1S,3aR,4S,6S)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazol-9-yl]ethanol?
The IUPAC name of (1R)-1-[(1S,3aR,4S,6S)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazol-9-yl]ethanol (CID 56602071) is (1R)-1-[(1S,3aR,4S,6S)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazol-9-yl]ethanol.
What is the SMILES notation for (1R)-1-[(1S,3aR,4S,6S)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazol-9-yl]ethanol?
The canonical SMILES for (1R)-1-[(1S,3aR,4S,6S)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazol-9-yl]ethanol is CC(C)=C[C@@H]1C[C@H](C)[C@H]2CC[C@H](C)c3c2c1c(C)c1nc([C@@H](C)O)oc31.
What is the InChIKey of (1R)-1-[(1S,3aR,4S,6S)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazol-9-yl]ethanol?
The InChIKey is QWRZRUWNANXFQJ-UQFXTHDASA-N. The full InChI is InChI=1S/C23H31NO2/c1-11(2)9-16-10-13(4)17-8-7-12(3)18-20(17)19(16)14(5)21-22(18)26-23(24-21)15(6)25/h9,12-13,15-17,25H,7-8,10H2,1-6H3/t12-,13-,15+,16+,17+/m0/s1.
What are the key properties of (1R)-1-[(1S,3aR,4S,6S)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazol-9-yl]ethanol?
(1R)-1-[(1S,3aR,4S,6S)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazol-9-yl]ethanol has a molecular weight of 353.51 g/mol, XLogP of 6.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(1S,3aR,4S,6S)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazol-9-yl]ethanol is sourced from PubChem (CID 56602071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).