2-[(1R,3S)-9-hydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid

C18H18O6 — CID 3084051

IUPAC2-[(1R,3S)-9-hydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
SMILESCCC[C@H]1O[C@H](CC(=O)O)CC2=C1C(=O)c1c(O)cccc1C2=O
InChIInChI=1S/C18H18O6/c1-2-4-13-16-11(7-9(24-13)8-14(20)21)17(22)10-5-3-6-12(19)15(10)18(16)23/h3,5-6,9,13,19H,2,4,7-8H2,1H3,(H,20,21)/t9-,13+/m0/s1
InChIKeyXWXZEYLPRXYHQC-TVQRCGJNSA-N
MW330.34 g/mol
LogP2.50
Rot. Bonds4

About 2-[(1R,3S)-9-hydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid

2-[(1R,3S)-9-hydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid (PubChem CID 3084051) has the molecular formula C18H18O6 and a molecular weight of 330.34 g/mol. Its IUPAC name is 2-[(1R,3S)-9-hydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,3S)-9-hydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
PubChem CID3084051
Molecular FormulaC18H18O6
Molecular Weight330.34 g/mol
Exact Mass330.11
IUPAC Name2-[(1R,3S)-9-hydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
SMILESCCC[C@H]1O[C@H](CC(=O)O)CC2=C1C(=O)c1c(O)cccc1C2=O
InChIInChI=1S/C18H18O6/c1-2-4-13-16-11(7-9(24-13)8-14(20)21)17(22)10-5-3-6-12(19)15(10)18(16)23/h3,5-6,9,13,19H,2,4,7-8H2,1H3,(H,20,21)/t9-,13+/m0/s1
InChIKeyXWXZEYLPRXYHQC-TVQRCGJNSA-N
XLogP2.50
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.50
H-Bond Donors ≤ 52
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 2-[(1R,3S)-9-hydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid?
The IUPAC name of 2-[(1R,3S)-9-hydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid (CID 3084051) is 2-[(1R,3S)-9-hydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid.
What is the SMILES notation for 2-[(1R,3S)-9-hydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid?
The canonical SMILES for 2-[(1R,3S)-9-hydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid is CCC[C@H]1O[C@H](CC(=O)O)CC2=C1C(=O)c1c(O)cccc1C2=O.
What is the InChIKey of 2-[(1R,3S)-9-hydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid?
The InChIKey is XWXZEYLPRXYHQC-TVQRCGJNSA-N. The full InChI is InChI=1S/C18H18O6/c1-2-4-13-16-11(7-9(24-13)8-14(20)21)17(22)10-5-3-6-12(19)15(10)18(16)23/h3,5-6,9,13,19H,2,4,7-8H2,1H3,(H,20,21)/t9-,13+/m0/s1.
What are the key properties of 2-[(1R,3S)-9-hydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid?
2-[(1R,3S)-9-hydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid has a molecular weight of 330.34 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S)-9-hydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid is sourced from PubChem (CID 3084051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).