(7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl)methyl formate

C21H32O2 — CID 163061513

About (7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl)methyl formate

(7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl)methyl formate (PubChem CID 163061513) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is (7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl)methyl formate.

Molecular Properties

• Compound Name: (7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl)methyl formate
• PubChem CID: 163061513
• Molecular Formula: C21H32O2
• Molecular Weight: 316.49 g/mol
• Exact Mass: 316.24
• IUPAC Name: (7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl)methyl formate
• SMILES: C=CC1(C)C=C2CCC3C(C)(COC=O)CCCC3(C)C2CC1
• InChI: InChI=1S/C21H32O2/c1-5-19(2)12-9-17-16(13-19)7-8-18-20(3,14-23-15-22)10-6-11-21(17,18)4/h5,13,15,17-18H,1,6-12,14H2,2-4H3
• InChIKey: WBFBLWFBUSYBFM-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	316.49
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl)methyl formate?

The IUPAC name of (7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl)methyl formate (CID 163061513) is (7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl)methyl formate.

What is the SMILES notation for (7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl)methyl formate?

The canonical SMILES for (7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl)methyl formate is C=CC1(C)C=C2CCC3C(C)(COC=O)CCCC3(C)C2CC1.

What is the InChIKey of (7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl)methyl formate?

The InChIKey is WBFBLWFBUSYBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O2/c1-5-19(2)12-9-17-16(13-19)7-8-18-20(3,14-23-15-22)10-6-11-21(17,18)4/h5,13,15,17-18H,1,6-12,14H2,2-4H3.

What are the key properties of (7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl)methyl formate?

(7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl)methyl formate has a molecular weight of 316.49 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl)methyl formate is sourced from PubChem (CID 163061513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).