(3S)-7,9-dimethoxy-3,6-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione

C17H18O5 — CID 170989882

IUPAC(3S)-7,9-dimethoxy-3,6-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
SMILESCOc1cc(OC)c2c(c1C)C(=O)C1=C(CO[C@@H](C)C1)C2=O
InChIInChI=1S/C17H18O5/c1-8-5-10-11(7-22-8)17(19)15-13(21-4)6-12(20-3)9(2)14(15)16(10)18/h6,8H,5,7H2,1-4H3/t8-/m0/s1
InChIKeyMFVJRKPCNNWJQZ-QMMMGPOBSA-N
MW302.33 g/mol
LogP2.50
Rot. Bonds2

About (3S)-7,9-dimethoxy-3,6-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione

(3S)-7,9-dimethoxy-3,6-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione (PubChem CID 170989882) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is (3S)-7,9-dimethoxy-3,6-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione.

Molecular Properties

Compound Name(3S)-7,9-dimethoxy-3,6-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
PubChem CID170989882
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Name(3S)-7,9-dimethoxy-3,6-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
SMILESCOc1cc(OC)c2c(c1C)C(=O)C1=C(CO[C@@H](C)C1)C2=O
InChIInChI=1S/C17H18O5/c1-8-5-10-11(7-22-8)17(19)15-13(21-4)6-12(20-3)9(2)14(15)16(10)18/h6,8H,5,7H2,1-4H3/t8-/m0/s1
InChIKeyMFVJRKPCNNWJQZ-QMMMGPOBSA-N
XLogP2.50
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (3S)-7,9-dimethoxy-3,6-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione?
The IUPAC name of (3S)-7,9-dimethoxy-3,6-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione (CID 170989882) is (3S)-7,9-dimethoxy-3,6-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione.
What is the SMILES notation for (3S)-7,9-dimethoxy-3,6-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione?
The canonical SMILES for (3S)-7,9-dimethoxy-3,6-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione is COc1cc(OC)c2c(c1C)C(=O)C1=C(CO[C@@H](C)C1)C2=O.
What is the InChIKey of (3S)-7,9-dimethoxy-3,6-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione?
The InChIKey is MFVJRKPCNNWJQZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C17H18O5/c1-8-5-10-11(7-22-8)17(19)15-13(21-4)6-12(20-3)9(2)14(15)16(10)18/h6,8H,5,7H2,1-4H3/t8-/m0/s1.
What are the key properties of (3S)-7,9-dimethoxy-3,6-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione?
(3S)-7,9-dimethoxy-3,6-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione has a molecular weight of 302.33 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7,9-dimethoxy-3,6-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione is sourced from PubChem (CID 170989882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).