3-acetyl-5,12-dihydroxy-3,4-dihydro-1H-naphtho[2,3-g]isochromene-6,11-dione

C19H14O6 — CID 23356072

IUPAC3-acetyl-5,12-dihydroxy-3,4-dihydro-1H-naphtho[2,3-g]isochromene-6,11-dione
SMILESCC(=O)C1Cc2c(O)c3c(c(O)c2CO1)C(=O)c1ccccc1C3=O
InChIInChI=1S/C19H14O6/c1-8(20)13-6-11-12(7-25-13)19(24)15-14(18(11)23)16(21)9-4-2-3-5-10(9)17(15)22/h2-5,13,23-24H,6-7H2,1H3
InChIKeyWCYUJTICJCMJNQ-UHFFFAOYSA-N
MW338.32 g/mol
LogP1.90
Rot. Bonds1

About 3-acetyl-5,12-dihydroxy-3,4-dihydro-1H-naphtho[2,3-g]isochromene-6,11-dione

3-acetyl-5,12-dihydroxy-3,4-dihydro-1H-naphtho[2,3-g]isochromene-6,11-dione (PubChem CID 23356072) has the molecular formula C19H14O6 and a molecular weight of 338.32 g/mol. Its IUPAC name is 3-acetyl-5,12-dihydroxy-3,4-dihydro-1H-naphtho[2,3-g]isochromene-6,11-dione.

Molecular Properties

Compound Name3-acetyl-5,12-dihydroxy-3,4-dihydro-1H-naphtho[2,3-g]isochromene-6,11-dione
PubChem CID23356072
Molecular FormulaC19H14O6
Molecular Weight338.32 g/mol
Exact Mass338.08
IUPAC Name3-acetyl-5,12-dihydroxy-3,4-dihydro-1H-naphtho[2,3-g]isochromene-6,11-dione
SMILESCC(=O)C1Cc2c(O)c3c(c(O)c2CO1)C(=O)c1ccccc1C3=O
InChIInChI=1S/C19H14O6/c1-8(20)13-6-11-12(7-25-13)19(24)15-14(18(11)23)16(21)9-4-2-3-5-10(9)17(15)22/h2-5,13,23-24H,6-7H2,1H3
InChIKeyWCYUJTICJCMJNQ-UHFFFAOYSA-N
XLogP1.90
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5,12-dihydroxy-3,4-dihydro-1H-naphtho[2,3-g]isochromene-6,11-dione?
The IUPAC name of 3-acetyl-5,12-dihydroxy-3,4-dihydro-1H-naphtho[2,3-g]isochromene-6,11-dione (CID 23356072) is 3-acetyl-5,12-dihydroxy-3,4-dihydro-1H-naphtho[2,3-g]isochromene-6,11-dione.
What is the SMILES notation for 3-acetyl-5,12-dihydroxy-3,4-dihydro-1H-naphtho[2,3-g]isochromene-6,11-dione?
The canonical SMILES for 3-acetyl-5,12-dihydroxy-3,4-dihydro-1H-naphtho[2,3-g]isochromene-6,11-dione is CC(=O)C1Cc2c(O)c3c(c(O)c2CO1)C(=O)c1ccccc1C3=O.
What is the InChIKey of 3-acetyl-5,12-dihydroxy-3,4-dihydro-1H-naphtho[2,3-g]isochromene-6,11-dione?
The InChIKey is WCYUJTICJCMJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O6/c1-8(20)13-6-11-12(7-25-13)19(24)15-14(18(11)23)16(21)9-4-2-3-5-10(9)17(15)22/h2-5,13,23-24H,6-7H2,1H3.
What are the key properties of 3-acetyl-5,12-dihydroxy-3,4-dihydro-1H-naphtho[2,3-g]isochromene-6,11-dione?
3-acetyl-5,12-dihydroxy-3,4-dihydro-1H-naphtho[2,3-g]isochromene-6,11-dione has a molecular weight of 338.32 g/mol, XLogP of 1.90, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5,12-dihydroxy-3,4-dihydro-1H-naphtho[2,3-g]isochromene-6,11-dione is sourced from PubChem (CID 23356072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).