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

C21H22O5 — CID 15735803

IUPAC10-hydroxy-7-methoxy-3-[(E)-4-methylhex-2-en-2-yl]-1H-benzo[g]isochromene-8,9-dione
SMILESCCC(C)/C=C(\C)C1=Cc2cc3c(c(O)c2CO1)C(=O)C(=O)C(OC)=C3
InChIInChI=1S/C21H22O5/c1-5-11(2)6-12(3)16-8-13-7-14-9-17(25-4)20(23)21(24)18(14)19(22)15(13)10-26-16/h6-9,11,22H,5,10H2,1-4H3/b12-6+
InChIKeyYIEXBFWEBRLCNL-WUXMJOGZSA-N
MW354.40 g/mol
LogP4.01
Rot. Bonds4

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

10-hydroxy-7-methoxy-3-[(E)-4-methylhex-2-en-2-yl]-1H-benzo[g]isochromene-8,9-dione (PubChem CID 15735803) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is 10-hydroxy-7-methoxy-3-[(E)-4-methylhex-2-en-2-yl]-1H-benzo[g]isochromene-8,9-dione.

Molecular Properties

Compound Name10-hydroxy-7-methoxy-3-[(E)-4-methylhex-2-en-2-yl]-1H-benzo[g]isochromene-8,9-dione
PubChem CID15735803
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name10-hydroxy-7-methoxy-3-[(E)-4-methylhex-2-en-2-yl]-1H-benzo[g]isochromene-8,9-dione
SMILESCCC(C)/C=C(\C)C1=Cc2cc3c(c(O)c2CO1)C(=O)C(=O)C(OC)=C3
InChIInChI=1S/C21H22O5/c1-5-11(2)6-12(3)16-8-13-7-14-9-17(25-4)20(23)21(24)18(14)19(22)15(13)10-26-16/h6-9,11,22H,5,10H2,1-4H3/b12-6+
InChIKeyYIEXBFWEBRLCNL-WUXMJOGZSA-N
XLogP4.01
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 10-hydroxy-7-methoxy-3-[(E)-4-methylhex-2-en-2-yl]-1H-benzo[g]isochromene-8,9-dione?
The IUPAC name of 10-hydroxy-7-methoxy-3-[(E)-4-methylhex-2-en-2-yl]-1H-benzo[g]isochromene-8,9-dione (CID 15735803) is 10-hydroxy-7-methoxy-3-[(E)-4-methylhex-2-en-2-yl]-1H-benzo[g]isochromene-8,9-dione.
What is the SMILES notation for 10-hydroxy-7-methoxy-3-[(E)-4-methylhex-2-en-2-yl]-1H-benzo[g]isochromene-8,9-dione?
The canonical SMILES for 10-hydroxy-7-methoxy-3-[(E)-4-methylhex-2-en-2-yl]-1H-benzo[g]isochromene-8,9-dione is CCC(C)/C=C(\C)C1=Cc2cc3c(c(O)c2CO1)C(=O)C(=O)C(OC)=C3.
What is the InChIKey of 10-hydroxy-7-methoxy-3-[(E)-4-methylhex-2-en-2-yl]-1H-benzo[g]isochromene-8,9-dione?
The InChIKey is YIEXBFWEBRLCNL-WUXMJOGZSA-N. The full InChI is InChI=1S/C21H22O5/c1-5-11(2)6-12(3)16-8-13-7-14-9-17(25-4)20(23)21(24)18(14)19(22)15(13)10-26-16/h6-9,11,22H,5,10H2,1-4H3/b12-6+.
What are the key properties of 10-hydroxy-7-methoxy-3-[(E)-4-methylhex-2-en-2-yl]-1H-benzo[g]isochromene-8,9-dione?
10-hydroxy-7-methoxy-3-[(E)-4-methylhex-2-en-2-yl]-1H-benzo[g]isochromene-8,9-dione has a molecular weight of 354.40 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-hydroxy-7-methoxy-3-[(E)-4-methylhex-2-en-2-yl]-1H-benzo[g]isochromene-8,9-dione is sourced from PubChem (CID 15735803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).