(1R,3S)-1,7,9-trihydroxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione

C14H12O6 — CID 10333648

IUPAC(1R,3S)-1,7,9-trihydroxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
SMILESC[C@H]1CC2=C(C(=O)c3c(O)cc(O)cc3C2=O)[C@H](O)O1
InChIInChI=1S/C14H12O6/c1-5-2-7-11(14(19)20-5)13(18)10-8(12(7)17)3-6(15)4-9(10)16/h3-5,14-16,19H,2H2,1H3/t5-,14+/m0/s1
InChIKeyNNXPHSFVRRTOJM-OVZGEXIGSA-N
MW276.24 g/mol
LogP0.90
Rot. Bonds

About (1R,3S)-1,7,9-trihydroxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione

(1R,3S)-1,7,9-trihydroxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione (PubChem CID 10333648) has the molecular formula C14H12O6 and a molecular weight of 276.24 g/mol. Its IUPAC name is (1R,3S)-1,7,9-trihydroxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione.

Molecular Properties

Compound Name(1R,3S)-1,7,9-trihydroxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
PubChem CID10333648
Molecular FormulaC14H12O6
Molecular Weight276.24 g/mol
Exact Mass276.06
IUPAC Name(1R,3S)-1,7,9-trihydroxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
SMILESC[C@H]1CC2=C(C(=O)c3c(O)cc(O)cc3C2=O)[C@H](O)O1
InChIInChI=1S/C14H12O6/c1-5-2-7-11(14(19)20-5)13(18)10-8(12(7)17)3-6(15)4-9(10)16/h3-5,14-16,19H,2H2,1H3/t5-,14+/m0/s1
InChIKeyNNXPHSFVRRTOJM-OVZGEXIGSA-N
XLogP0.90
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 50.90
H-Bond Donors ≤ 53
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,3S)-1,7,9-trihydroxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione?
The IUPAC name of (1R,3S)-1,7,9-trihydroxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione (CID 10333648) is (1R,3S)-1,7,9-trihydroxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione.
What is the SMILES notation for (1R,3S)-1,7,9-trihydroxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione?
The canonical SMILES for (1R,3S)-1,7,9-trihydroxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione is C[C@H]1CC2=C(C(=O)c3c(O)cc(O)cc3C2=O)[C@H](O)O1.
What is the InChIKey of (1R,3S)-1,7,9-trihydroxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione?
The InChIKey is NNXPHSFVRRTOJM-OVZGEXIGSA-N. The full InChI is InChI=1S/C14H12O6/c1-5-2-7-11(14(19)20-5)13(18)10-8(12(7)17)3-6(15)4-9(10)16/h3-5,14-16,19H,2H2,1H3/t5-,14+/m0/s1.
What are the key properties of (1R,3S)-1,7,9-trihydroxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione?
(1R,3S)-1,7,9-trihydroxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione has a molecular weight of 276.24 g/mol, XLogP of 0.90, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-1,7,9-trihydroxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione is sourced from PubChem (CID 10333648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).