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

C16H14O5 — CID 45257251

IUPAC2-[(1R,3R)-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
SMILESC[C@H]1O[C@@H](CC(=O)O)CC2=C1C(=O)c1ccccc1C2=O
InChIInChI=1S/C16H14O5/c1-8-14-12(6-9(21-8)7-13(17)18)15(19)10-4-2-3-5-11(10)16(14)20/h2-5,8-9H,6-7H2,1H3,(H,17,18)/t8-,9-/m1/s1
InChIKeyVFSMYOQTRVFZER-RKDXNWHRSA-N
MW286.28 g/mol
LogP2.01
Rot. Bonds2

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

2-[(1R,3R)-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid (PubChem CID 45257251) has the molecular formula C16H14O5 and a molecular weight of 286.28 g/mol. Its IUPAC name is 2-[(1R,3R)-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,3R)-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
PubChem CID45257251
Molecular FormulaC16H14O5
Molecular Weight286.28 g/mol
Exact Mass286.08
IUPAC Name2-[(1R,3R)-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
SMILESC[C@H]1O[C@@H](CC(=O)O)CC2=C1C(=O)c1ccccc1C2=O
InChIInChI=1S/C16H14O5/c1-8-14-12(6-9(21-8)7-13(17)18)15(19)10-4-2-3-5-11(10)16(14)20/h2-5,8-9H,6-7H2,1H3,(H,17,18)/t8-,9-/m1/s1
InChIKeyVFSMYOQTRVFZER-RKDXNWHRSA-N
XLogP2.01
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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,3R)-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid?
The IUPAC name of 2-[(1R,3R)-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid (CID 45257251) is 2-[(1R,3R)-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid.
What is the SMILES notation for 2-[(1R,3R)-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid?
The canonical SMILES for 2-[(1R,3R)-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid is C[C@H]1O[C@@H](CC(=O)O)CC2=C1C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-[(1R,3R)-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid?
The InChIKey is VFSMYOQTRVFZER-RKDXNWHRSA-N. The full InChI is InChI=1S/C16H14O5/c1-8-14-12(6-9(21-8)7-13(17)18)15(19)10-4-2-3-5-11(10)16(14)20/h2-5,8-9H,6-7H2,1H3,(H,17,18)/t8-,9-/m1/s1.
What are the key properties of 2-[(1R,3R)-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid?
2-[(1R,3R)-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid has a molecular weight of 286.28 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3R)-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid is sourced from PubChem (CID 45257251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).