(1R,3R)-3-acetyl-6-hydroxy-1-methoxy-3,4-dihydro-1H-naphtho[2,3-g]isochromene-5,12-dione

C20H16O6 — CID 67721468

IUPAC(1R,3R)-3-acetyl-6-hydroxy-1-methoxy-3,4-dihydro-1H-naphtho[2,3-g]isochromene-5,12-dione
SMILESCO[C@@H]1O[C@@H](C(C)=O)CC2=C1C(=O)c1cc3ccccc3c(O)c1C2=O
InChIInChI=1S/C20H16O6/c1-9(21)14-8-13-16(20(25-2)26-14)19(24)12-7-10-5-3-4-6-11(10)17(22)15(12)18(13)23/h3-7,14,20,22H,8H2,1-2H3/t14-,20-/m1/s1
InChIKeyZQPAOLJFMBMVLB-JLTOFOAXSA-N
MW352.34 g/mol
LogP2.57
Rot. Bonds2

About (1R,3R)-3-acetyl-6-hydroxy-1-methoxy-3,4-dihydro-1H-naphtho[2,3-g]isochromene-5,12-dione

(1R,3R)-3-acetyl-6-hydroxy-1-methoxy-3,4-dihydro-1H-naphtho[2,3-g]isochromene-5,12-dione (PubChem CID 67721468) has the molecular formula C20H16O6 and a molecular weight of 352.34 g/mol. Its IUPAC name is (1R,3R)-3-acetyl-6-hydroxy-1-methoxy-3,4-dihydro-1H-naphtho[2,3-g]isochromene-5,12-dione.

Molecular Properties

Compound Name(1R,3R)-3-acetyl-6-hydroxy-1-methoxy-3,4-dihydro-1H-naphtho[2,3-g]isochromene-5,12-dione
PubChem CID67721468
Molecular FormulaC20H16O6
Molecular Weight352.34 g/mol
Exact Mass352.09
IUPAC Name(1R,3R)-3-acetyl-6-hydroxy-1-methoxy-3,4-dihydro-1H-naphtho[2,3-g]isochromene-5,12-dione
SMILESCO[C@@H]1O[C@@H](C(C)=O)CC2=C1C(=O)c1cc3ccccc3c(O)c1C2=O
InChIInChI=1S/C20H16O6/c1-9(21)14-8-13-16(20(25-2)26-14)19(24)12-7-10-5-3-4-6-11(10)17(22)15(12)18(13)23/h3-7,14,20,22H,8H2,1-2H3/t14-,20-/m1/s1
InChIKeyZQPAOLJFMBMVLB-JLTOFOAXSA-N
XLogP2.57
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3R)-3-acetyl-6-hydroxy-1-methoxy-3,4-dihydro-1H-naphtho[2,3-g]isochromene-5,12-dione?
The IUPAC name of (1R,3R)-3-acetyl-6-hydroxy-1-methoxy-3,4-dihydro-1H-naphtho[2,3-g]isochromene-5,12-dione (CID 67721468) is (1R,3R)-3-acetyl-6-hydroxy-1-methoxy-3,4-dihydro-1H-naphtho[2,3-g]isochromene-5,12-dione.
What is the SMILES notation for (1R,3R)-3-acetyl-6-hydroxy-1-methoxy-3,4-dihydro-1H-naphtho[2,3-g]isochromene-5,12-dione?
The canonical SMILES for (1R,3R)-3-acetyl-6-hydroxy-1-methoxy-3,4-dihydro-1H-naphtho[2,3-g]isochromene-5,12-dione is CO[C@@H]1O[C@@H](C(C)=O)CC2=C1C(=O)c1cc3ccccc3c(O)c1C2=O.
What is the InChIKey of (1R,3R)-3-acetyl-6-hydroxy-1-methoxy-3,4-dihydro-1H-naphtho[2,3-g]isochromene-5,12-dione?
The InChIKey is ZQPAOLJFMBMVLB-JLTOFOAXSA-N. The full InChI is InChI=1S/C20H16O6/c1-9(21)14-8-13-16(20(25-2)26-14)19(24)12-7-10-5-3-4-6-11(10)17(22)15(12)18(13)23/h3-7,14,20,22H,8H2,1-2H3/t14-,20-/m1/s1.
What are the key properties of (1R,3R)-3-acetyl-6-hydroxy-1-methoxy-3,4-dihydro-1H-naphtho[2,3-g]isochromene-5,12-dione?
(1R,3R)-3-acetyl-6-hydroxy-1-methoxy-3,4-dihydro-1H-naphtho[2,3-g]isochromene-5,12-dione has a molecular weight of 352.34 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-3-acetyl-6-hydroxy-1-methoxy-3,4-dihydro-1H-naphtho[2,3-g]isochromene-5,12-dione is sourced from PubChem (CID 67721468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).