2-[(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]acetamide

C23H30N2O2 — CID 56597488

IUPAC2-[(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]acetamide
SMILESCC(C)=C[C@@H]1C[C@H](C)[C@H]2CC[C@H](C)c3c2c1c(C)c1nc(CC(N)=O)oc31
InChIInChI=1S/C23H30N2O2/c1-11(2)8-15-9-13(4)16-7-6-12(3)19-21(16)20(15)14(5)22-23(19)27-18(25-22)10-17(24)26/h8,12-13,15-16H,6-7,9-10H2,1-5H3,(H2,24,26)/t12-,13-,15+,16+/m0/s1
InChIKeyADSHTCDXJXKVFG-WMHQRMGPSA-N
MW366.51 g/mol
LogP5.23
Rot. Bonds3

About 2-[(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]acetamide

2-[(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]acetamide (PubChem CID 56597488) has the molecular formula C23H30N2O2 and a molecular weight of 366.51 g/mol. Its IUPAC name is 2-[(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]acetamide.

Molecular Properties

Compound Name2-[(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]acetamide
PubChem CID56597488
Molecular FormulaC23H30N2O2
Molecular Weight366.51 g/mol
Exact Mass366.23
IUPAC Name2-[(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]acetamide
SMILESCC(C)=C[C@@H]1C[C@H](C)[C@H]2CC[C@H](C)c3c2c1c(C)c1nc(CC(N)=O)oc31
InChIInChI=1S/C23H30N2O2/c1-11(2)8-15-9-13(4)16-7-6-12(3)19-21(16)20(15)14(5)22-23(19)27-18(25-22)10-17(24)26/h8,12-13,15-16H,6-7,9-10H2,1-5H3,(H2,24,26)/t12-,13-,15+,16+/m0/s1
InChIKeyADSHTCDXJXKVFG-WMHQRMGPSA-N
XLogP5.23
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.51
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[(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]acetamide?
The IUPAC name of 2-[(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]acetamide (CID 56597488) is 2-[(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]acetamide.
What is the SMILES notation for 2-[(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]acetamide?
The canonical SMILES for 2-[(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]acetamide is CC(C)=C[C@@H]1C[C@H](C)[C@H]2CC[C@H](C)c3c2c1c(C)c1nc(CC(N)=O)oc31.
What is the InChIKey of 2-[(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]acetamide?
The InChIKey is ADSHTCDXJXKVFG-WMHQRMGPSA-N. The full InChI is InChI=1S/C23H30N2O2/c1-11(2)8-15-9-13(4)16-7-6-12(3)19-21(16)20(15)14(5)22-23(19)27-18(25-22)10-17(24)26/h8,12-13,15-16H,6-7,9-10H2,1-5H3,(H2,24,26)/t12-,13-,15+,16+/m0/s1.
What are the key properties of 2-[(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]acetamide?
2-[(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]acetamide has a molecular weight of 366.51 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(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]acetamide is sourced from PubChem (CID 56597488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).