(6R,9R)-4,9-dimethyl-6-[(2S)-6-methylhept-5-en-2-yl]-6,7,8,9-tetrahydrobenzo[g][1,3]benzoxazole

C21H29NO — CID 10614977

About (6R,9R)-4,9-dimethyl-6-[(2S)-6-methylhept-5-en-2-yl]-6,7,8,9-tetrahydrobenzo[g][1,3]benzoxazole

(6R,9R)-4,9-dimethyl-6-[(2S)-6-methylhept-5-en-2-yl]-6,7,8,9-tetrahydrobenzo[g][1,3]benzoxazole (PubChem CID 10614977) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is (6R,9R)-4,9-dimethyl-6-[(2S)-6-methylhept-5-en-2-yl]-6,7,8,9-tetrahydrobenzo[g][1,3]benzoxazole.

Molecular Properties

• Compound Name: (6R,9R)-4,9-dimethyl-6-[(2S)-6-methylhept-5-en-2-yl]-6,7,8,9-tetrahydrobenzo[g][1,3]benzoxazole
• PubChem CID: 10614977
• Molecular Formula: C21H29NO
• Molecular Weight: 311.47 g/mol
• Exact Mass: 311.22
• IUPAC Name: (6R,9R)-4,9-dimethyl-6-[(2S)-6-methylhept-5-en-2-yl]-6,7,8,9-tetrahydrobenzo[g][1,3]benzoxazole
• SMILES: CC(C)=CCC[C@H](C)[C@H]1CC[C@@H](C)c2c1cc(C)c1ncoc21
• InChI: InChI=1S/C21H29NO/c1-13(2)7-6-8-14(3)17-10-9-15(4)19-18(17)11-16(5)20-21(19)23-12-22-20/h7,11-12,14-15,17H,6,8-10H2,1-5H3/t14-,15+,17+/m0/s1
• InChIKey: HXPRVILAXUEVFC-ZMSDIMECSA-N
• XLogP: 6.50
• TPSA: 26.03 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	311.47
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,9R)-4,9-dimethyl-6-[(2S)-6-methylhept-5-en-2-yl]-6,7,8,9-tetrahydrobenzo[g][1,3]benzoxazole?

The IUPAC name of (6R,9R)-4,9-dimethyl-6-[(2S)-6-methylhept-5-en-2-yl]-6,7,8,9-tetrahydrobenzo[g][1,3]benzoxazole (CID 10614977) is (6R,9R)-4,9-dimethyl-6-[(2S)-6-methylhept-5-en-2-yl]-6,7,8,9-tetrahydrobenzo[g][1,3]benzoxazole.

What is the SMILES notation for (6R,9R)-4,9-dimethyl-6-[(2S)-6-methylhept-5-en-2-yl]-6,7,8,9-tetrahydrobenzo[g][1,3]benzoxazole?

The canonical SMILES for (6R,9R)-4,9-dimethyl-6-[(2S)-6-methylhept-5-en-2-yl]-6,7,8,9-tetrahydrobenzo[g][1,3]benzoxazole is CC(C)=CCC[C@H](C)[C@H]1CC[C@@H](C)c2c1cc(C)c1ncoc21.

What is the InChIKey of (6R,9R)-4,9-dimethyl-6-[(2S)-6-methylhept-5-en-2-yl]-6,7,8,9-tetrahydrobenzo[g][1,3]benzoxazole?

The InChIKey is HXPRVILAXUEVFC-ZMSDIMECSA-N. The full InChI is InChI=1S/C21H29NO/c1-13(2)7-6-8-14(3)17-10-9-15(4)19-18(17)11-16(5)20-21(19)23-12-22-20/h7,11-12,14-15,17H,6,8-10H2,1-5H3/t14-,15+,17+/m0/s1.

What are the key properties of (6R,9R)-4,9-dimethyl-6-[(2S)-6-methylhept-5-en-2-yl]-6,7,8,9-tetrahydrobenzo[g][1,3]benzoxazole?

(6R,9R)-4,9-dimethyl-6-[(2S)-6-methylhept-5-en-2-yl]-6,7,8,9-tetrahydrobenzo[g][1,3]benzoxazole has a molecular weight of 311.47 g/mol, XLogP of 6.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,9R)-4,9-dimethyl-6-[(2S)-6-methylhept-5-en-2-yl]-6,7,8,9-tetrahydrobenzo[g][1,3]benzoxazole is sourced from PubChem (CID 10614977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).