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

C28H33NO — CID 71594043

IUPAC(1S,4S,6S)-9-benzyl-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)C2CC[C@H](C)c3c2c1c(C)c1nc(Cc2ccccc2)oc31
InChIInChI=1S/C28H33NO/c1-16(2)13-21-14-18(4)22-12-11-17(3)24-26(22)25(21)19(5)27-28(24)30-23(29-27)15-20-9-7-6-8-10-20/h6-10,13,17-18,21-22H,11-12,14-15H2,1-5H3/t17-,18-,21+,22?/m0/s1
InChIKeyZVPPNJRHWYAKLA-WUZAXQHHSA-N
MW399.58 g/mol
LogP7.80
Rot. Bonds3

About (1S,4S,6S)-9-benzyl-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,4S,6S)-9-benzyl-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 71594043) has the molecular formula C28H33NO and a molecular weight of 399.58 g/mol. Its IUPAC name is (1S,4S,6S)-9-benzyl-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,4S,6S)-9-benzyl-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 CID71594043
Molecular FormulaC28H33NO
Molecular Weight399.58 g/mol
Exact Mass399.26
IUPAC Name(1S,4S,6S)-9-benzyl-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)C2CC[C@H](C)c3c2c1c(C)c1nc(Cc2ccccc2)oc31
InChIInChI=1S/C28H33NO/c1-16(2)13-21-14-18(4)22-12-11-17(3)24-26(22)25(21)19(5)27-28(24)30-23(29-27)15-20-9-7-6-8-10-20/h6-10,13,17-18,21-22H,11-12,14-15H2,1-5H3/t17-,18-,21+,22?/m0/s1
InChIKeyZVPPNJRHWYAKLA-WUZAXQHHSA-N
XLogP7.80
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.58
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,4S,6S)-9-benzyl-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzoxazole, 2-methyl-5-phenyl-
CID 112786
Fluorescent brightener 367
CID 78769
2-(4-Biphenyl)-6-phenylbenzoxazole
CID 86930
Benzoxazole, 5-methyl-2-(4-methylphenyl)-
CID 85307
Naphth[1,2-d]oxazole, 2-methyl-
CID 66555
2,5,6-Trimethylbenzoxazole
CID 87965
4-(5-Isopropylbenzo[d]oxazol-2-yl)aniline
CID 772857
6-[5-(Hydroxymethyl)-1,3-benzoxazol-2-yl]naphthalen-2-ol
CID 142739914
Homopseudopteroxazole
CID 3003592
Benzoxazole, 2-(4-(2-(1,1'-biphenyl)-4-ylethenyl)phenyl)-5-(1,1-dimethylethyl)-
CID 85966
Benzoxazole, 2-(4-(2-(4-(2-benzoxazolyl)phenyl)ethenyl)phenyl)-5-methyl-
CID 5761588
4,4'-Bis(5-methyl-2-benzoxazolyl)stilbene
CID 6436901

Frequently Asked Questions

What is the IUPAC name of (1S,4S,6S)-9-benzyl-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,4S,6S)-9-benzyl-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 71594043) is (1S,4S,6S)-9-benzyl-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,4S,6S)-9-benzyl-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,4S,6S)-9-benzyl-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)C2CC[C@H](C)c3c2c1c(C)c1nc(Cc2ccccc2)oc31.
What is the InChIKey of (1S,4S,6S)-9-benzyl-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 ZVPPNJRHWYAKLA-WUZAXQHHSA-N. The full InChI is InChI=1S/C28H33NO/c1-16(2)13-21-14-18(4)22-12-11-17(3)24-26(22)25(21)19(5)27-28(24)30-23(29-27)15-20-9-7-6-8-10-20/h6-10,13,17-18,21-22H,11-12,14-15H2,1-5H3/t17-,18-,21+,22?/m0/s1.
What are the key properties of (1S,4S,6S)-9-benzyl-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,4S,6S)-9-benzyl-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 399.58 g/mol, XLogP of 7.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6S)-9-benzyl-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 71594043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).