1-ethoxy-10-hydroxy-7-methoxy-3-(4-methylhex-2-en-2-yl)-1H-benzo[g]isochromene-8,9-dione

C23H26O6 — CID 85069859

IUPAC1-ethoxy-10-hydroxy-7-methoxy-3-(4-methylhex-2-en-2-yl)-1H-benzo[g]isochromene-8,9-dione
SMILESCCOC1OC(C(C)=CC(C)CC)=Cc2cc3c(c(O)c21)C(=O)C(=O)C(OC)=C3
InChIInChI=1S/C23H26O6/c1-6-12(3)8-13(4)16-10-15-9-14-11-17(27-5)20(24)22(26)18(14)21(25)19(15)23(29-16)28-7-2/h8-12,23,25H,6-7H2,1-5H3
InChIKeyUMMLLCGZZRNVRG-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.54
Rot. Bonds6

About 1-ethoxy-10-hydroxy-7-methoxy-3-(4-methylhex-2-en-2-yl)-1H-benzo[g]isochromene-8,9-dione

1-ethoxy-10-hydroxy-7-methoxy-3-(4-methylhex-2-en-2-yl)-1H-benzo[g]isochromene-8,9-dione (PubChem CID 85069859) has the molecular formula C23H26O6 and a molecular weight of 398.46 g/mol. Its IUPAC name is 1-ethoxy-10-hydroxy-7-methoxy-3-(4-methylhex-2-en-2-yl)-1H-benzo[g]isochromene-8,9-dione.

Molecular Properties

Compound Name1-ethoxy-10-hydroxy-7-methoxy-3-(4-methylhex-2-en-2-yl)-1H-benzo[g]isochromene-8,9-dione
PubChem CID85069859
Molecular FormulaC23H26O6
Molecular Weight398.46 g/mol
Exact Mass398.17
IUPAC Name1-ethoxy-10-hydroxy-7-methoxy-3-(4-methylhex-2-en-2-yl)-1H-benzo[g]isochromene-8,9-dione
SMILESCCOC1OC(C(C)=CC(C)CC)=Cc2cc3c(c(O)c21)C(=O)C(=O)C(OC)=C3
InChIInChI=1S/C23H26O6/c1-6-12(3)8-13(4)16-10-15-9-14-11-17(27-5)20(24)22(26)18(14)21(25)19(15)23(29-16)28-7-2/h8-12,23,25H,6-7H2,1-5H3
InChIKeyUMMLLCGZZRNVRG-UHFFFAOYSA-N
XLogP4.54
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-10-hydroxy-7-methoxy-3-(4-methylhex-2-en-2-yl)-1H-benzo[g]isochromene-8,9-dione?
The IUPAC name of 1-ethoxy-10-hydroxy-7-methoxy-3-(4-methylhex-2-en-2-yl)-1H-benzo[g]isochromene-8,9-dione (CID 85069859) is 1-ethoxy-10-hydroxy-7-methoxy-3-(4-methylhex-2-en-2-yl)-1H-benzo[g]isochromene-8,9-dione.
What is the SMILES notation for 1-ethoxy-10-hydroxy-7-methoxy-3-(4-methylhex-2-en-2-yl)-1H-benzo[g]isochromene-8,9-dione?
The canonical SMILES for 1-ethoxy-10-hydroxy-7-methoxy-3-(4-methylhex-2-en-2-yl)-1H-benzo[g]isochromene-8,9-dione is CCOC1OC(C(C)=CC(C)CC)=Cc2cc3c(c(O)c21)C(=O)C(=O)C(OC)=C3.
What is the InChIKey of 1-ethoxy-10-hydroxy-7-methoxy-3-(4-methylhex-2-en-2-yl)-1H-benzo[g]isochromene-8,9-dione?
The InChIKey is UMMLLCGZZRNVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O6/c1-6-12(3)8-13(4)16-10-15-9-14-11-17(27-5)20(24)22(26)18(14)21(25)19(15)23(29-16)28-7-2/h8-12,23,25H,6-7H2,1-5H3.
What are the key properties of 1-ethoxy-10-hydroxy-7-methoxy-3-(4-methylhex-2-en-2-yl)-1H-benzo[g]isochromene-8,9-dione?
1-ethoxy-10-hydroxy-7-methoxy-3-(4-methylhex-2-en-2-yl)-1H-benzo[g]isochromene-8,9-dione has a molecular weight of 398.46 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-10-hydroxy-7-methoxy-3-(4-methylhex-2-en-2-yl)-1H-benzo[g]isochromene-8,9-dione is sourced from PubChem (CID 85069859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).