(3S)-5,9,10-trimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene

C₁₇H₂₀O₄ — CID 135023024

About (3S)-5,9,10-trimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene

(3S)-5,9,10-trimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene (PubChem CID 135023024) has the molecular formula C₁₇H₂₀O₄ and a molecular weight of 288.34 g/mol. Its IUPAC name is (3S)-5,9,10-trimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene.

Molecular Properties

• Compound Name: (3S)-5,9,10-trimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene
• PubChem CID: 135023024
• Molecular Formula: C₁₇H₂₀O₄
• Molecular Weight: 288.34 g/mol
• Exact Mass: 288.14
• IUPAC Name: (3S)-5,9,10-trimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene
• SMILES: COc1c2c(c(OC)c3c(OC)cccc13)CO[C@@H](C)C2
• InChI: InChI=1S/C17H20O4/c1-10-8-12-13(9-21-10)17(20-4)15-11(16(12)19-3)6-5-7-14(15)18-2/h5-7,10H,8-9H2,1-4H3/t10-/m0/s1
• InChIKey: OLRPFBUCBNIBEY-JTQLQIEISA-N
• XLogP: 3.33
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	288.34
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-5,9,10-trimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene?

The IUPAC name of (3S)-5,9,10-trimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene (CID 135023024) is (3S)-5,9,10-trimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene.

What is the SMILES notation for (3S)-5,9,10-trimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene?

The canonical SMILES for (3S)-5,9,10-trimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene is COc1c2c(c(OC)c3c(OC)cccc13)CO[C@@H](C)C2.

What is the InChIKey of (3S)-5,9,10-trimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene?

The InChIKey is OLRPFBUCBNIBEY-JTQLQIEISA-N. The full InChI is InChI=1S/C17H20O4/c1-10-8-12-13(9-21-10)17(20-4)15-11(16(12)19-3)6-5-7-14(15)18-2/h5-7,10H,8-9H2,1-4H3/t10-/m0/s1.

What are the key properties of (3S)-5,9,10-trimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene?

(3S)-5,9,10-trimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene has a molecular weight of 288.34 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5,9,10-trimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene is sourced from PubChem (CID 135023024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135023024 — identifiers, structure, computed properties (public domain)

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