(1R,3S)-1,9-dimethoxy-3-methyl-7-propan-2-yloxy-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione

C19H22O6 — CID 154709448

IUPAC(1R,3S)-1,9-dimethoxy-3-methyl-7-propan-2-yloxy-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
SMILESCOc1cc(OC(C)C)cc2c1C(=O)C1=C(C[C@H](C)O[C@H]1OC)C2=O
InChIInChI=1S/C19H22O6/c1-9(2)24-11-7-13-15(14(8-11)22-4)18(21)16-12(17(13)20)6-10(3)25-19(16)23-5/h7-10,19H,6H2,1-5H3/t10-,19+/m0/s1
InChIKeyWGQVOAZBMWZALS-APBUJDDRSA-N
MW346.38 g/mol
LogP2.94
Rot. Bonds4

About (1R,3S)-1,9-dimethoxy-3-methyl-7-propan-2-yloxy-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione

(1R,3S)-1,9-dimethoxy-3-methyl-7-propan-2-yloxy-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione (PubChem CID 154709448) has the molecular formula C19H22O6 and a molecular weight of 346.38 g/mol. Its IUPAC name is (1R,3S)-1,9-dimethoxy-3-methyl-7-propan-2-yloxy-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione.

Molecular Properties

Compound Name(1R,3S)-1,9-dimethoxy-3-methyl-7-propan-2-yloxy-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
PubChem CID154709448
Molecular FormulaC19H22O6
Molecular Weight346.38 g/mol
Exact Mass346.14
IUPAC Name(1R,3S)-1,9-dimethoxy-3-methyl-7-propan-2-yloxy-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
SMILESCOc1cc(OC(C)C)cc2c1C(=O)C1=C(C[C@H](C)O[C@H]1OC)C2=O
InChIInChI=1S/C19H22O6/c1-9(2)24-11-7-13-15(14(8-11)22-4)18(21)16-12(17(13)20)6-10(3)25-19(16)23-5/h7-10,19H,6H2,1-5H3/t10-,19+/m0/s1
InChIKeyWGQVOAZBMWZALS-APBUJDDRSA-N
XLogP2.94
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.94
H-Bond Donors ≤ 50
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)-1,9-dimethoxy-3-methyl-7-propan-2-yloxy-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione?
The IUPAC name of (1R,3S)-1,9-dimethoxy-3-methyl-7-propan-2-yloxy-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione (CID 154709448) is (1R,3S)-1,9-dimethoxy-3-methyl-7-propan-2-yloxy-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione.
What is the SMILES notation for (1R,3S)-1,9-dimethoxy-3-methyl-7-propan-2-yloxy-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione?
The canonical SMILES for (1R,3S)-1,9-dimethoxy-3-methyl-7-propan-2-yloxy-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione is COc1cc(OC(C)C)cc2c1C(=O)C1=C(C[C@H](C)O[C@H]1OC)C2=O.
What is the InChIKey of (1R,3S)-1,9-dimethoxy-3-methyl-7-propan-2-yloxy-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione?
The InChIKey is WGQVOAZBMWZALS-APBUJDDRSA-N. The full InChI is InChI=1S/C19H22O6/c1-9(2)24-11-7-13-15(14(8-11)22-4)18(21)16-12(17(13)20)6-10(3)25-19(16)23-5/h7-10,19H,6H2,1-5H3/t10-,19+/m0/s1.
What are the key properties of (1R,3S)-1,9-dimethoxy-3-methyl-7-propan-2-yloxy-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione?
(1R,3S)-1,9-dimethoxy-3-methyl-7-propan-2-yloxy-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione has a molecular weight of 346.38 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-1,9-dimethoxy-3-methyl-7-propan-2-yloxy-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione is sourced from PubChem (CID 154709448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).