(2R,6aS,10aS,10bR)-2-[(E)-but-2-en-2-yl]-7,7,10a-trimethyl-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]isochromen-4-one

C20H30O2 — CID 15867281

About (2R,6aS,10aS,10bR)-2-[(E)-but-2-en-2-yl]-7,7,10a-trimethyl-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]isochromen-4-one

(2R,6aS,10aS,10bR)-2-[(E)-but-2-en-2-yl]-7,7,10a-trimethyl-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]isochromen-4-one (PubChem CID 15867281) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (2R,6aS,10aS,10bR)-2-[(E)-but-2-en-2-yl]-7,7,10a-trimethyl-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]isochromen-4-one.

Molecular Properties

• Compound Name: (2R,6aS,10aS,10bR)-2-[(E)-but-2-en-2-yl]-7,7,10a-trimethyl-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]isochromen-4-one
• PubChem CID: 15867281
• Molecular Formula: C20H30O2
• Molecular Weight: 302.46 g/mol
• Exact Mass: 302.22
• IUPAC Name: (2R,6aS,10aS,10bR)-2-[(E)-but-2-en-2-yl]-7,7,10a-trimethyl-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]isochromen-4-one
• SMILES: C/C=C(\C)[C@H]1C[C@H]2C(=CC[C@H]3C(C)(C)CCC[C@]23C)C(=O)O1
• InChI: InChI=1S/C20H30O2/c1-6-13(2)16-12-15-14(18(21)22-16)8-9-17-19(3,4)10-7-11-20(15,17)5/h6,8,15-17H,7,9-12H2,1-5H3/b13-6+/t15-,16+,17-,20+/m0/s1
• InChIKey: ASEBSYWRZMWAJU-SVDHNGHYSA-N
• XLogP: 5.05
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	302.46
LogP ≤ 5	5.05
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 (2R,6aS,10aS,10bR)-2-[(E)-but-2-en-2-yl]-7,7,10a-trimethyl-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]isochromen-4-one?

The IUPAC name of (2R,6aS,10aS,10bR)-2-[(E)-but-2-en-2-yl]-7,7,10a-trimethyl-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]isochromen-4-one (CID 15867281) is (2R,6aS,10aS,10bR)-2-[(E)-but-2-en-2-yl]-7,7,10a-trimethyl-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]isochromen-4-one.

What is the SMILES notation for (2R,6aS,10aS,10bR)-2-[(E)-but-2-en-2-yl]-7,7,10a-trimethyl-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]isochromen-4-one?

The canonical SMILES for (2R,6aS,10aS,10bR)-2-[(E)-but-2-en-2-yl]-7,7,10a-trimethyl-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]isochromen-4-one is C/C=C(\C)[C@H]1C[C@H]2C(=CC[C@H]3C(C)(C)CCC[C@]23C)C(=O)O1.

What is the InChIKey of (2R,6aS,10aS,10bR)-2-[(E)-but-2-en-2-yl]-7,7,10a-trimethyl-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]isochromen-4-one?

The InChIKey is ASEBSYWRZMWAJU-SVDHNGHYSA-N. The full InChI is InChI=1S/C20H30O2/c1-6-13(2)16-12-15-14(18(21)22-16)8-9-17-19(3,4)10-7-11-20(15,17)5/h6,8,15-17H,7,9-12H2,1-5H3/b13-6+/t15-,16+,17-,20+/m0/s1.

What are the key properties of (2R,6aS,10aS,10bR)-2-[(E)-but-2-en-2-yl]-7,7,10a-trimethyl-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]isochromen-4-one?

(2R,6aS,10aS,10bR)-2-[(E)-but-2-en-2-yl]-7,7,10a-trimethyl-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]isochromen-4-one has a molecular weight of 302.46 g/mol, XLogP of 5.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,6aS,10aS,10bR)-2-[(E)-but-2-en-2-yl]-7,7,10a-trimethyl-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]isochromen-4-one is sourced from PubChem (CID 15867281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).