2-(4,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetic acid

C16H14O7 — CID 163056299

IUPAC2-(4,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetic acid
SMILESCC1OC(CC(=O)O)C(O)C2=C1C(=O)c1c(O)cccc1C2=O
InChIInChI=1S/C16H14O7/c1-6-11-13(15(21)9(23-6)5-10(18)19)14(20)7-3-2-4-8(17)12(7)16(11)22/h2-4,6,9,15,17,21H,5H2,1H3,(H,18,19)
InChIKeyPZJYPLSCPDKCRN-UHFFFAOYSA-N
MW318.28 g/mol
LogP0.69
Rot. Bonds2

About 2-(4,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetic acid

2-(4,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetic acid (PubChem CID 163056299) has the molecular formula C16H14O7 and a molecular weight of 318.28 g/mol. Its IUPAC name is 2-(4,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetic acid.

Molecular Properties

Compound Name2-(4,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetic acid
PubChem CID163056299
Molecular FormulaC16H14O7
Molecular Weight318.28 g/mol
Exact Mass318.07
IUPAC Name2-(4,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetic acid
SMILESCC1OC(CC(=O)O)C(O)C2=C1C(=O)c1c(O)cccc1C2=O
InChIInChI=1S/C16H14O7/c1-6-11-13(15(21)9(23-6)5-10(18)19)14(20)7-3-2-4-8(17)12(7)16(11)22/h2-4,6,9,15,17,21H,5H2,1H3,(H,18,19)
InChIKeyPZJYPLSCPDKCRN-UHFFFAOYSA-N
XLogP0.69
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 50.69
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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Related Compounds

2-[(1R,3R)-4,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
CID 163056300
2-[7-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4,6-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
CID 162888267
methyl 2-(4,9-dihydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetate
CID 85040553
1,2,3,4,5-pentahydroxy-1,2,3,4-tetrahydroanthracene-9,10-dione
CID 141286247
2-[(1S,3R)-9-hydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetamide
CID 12803370
methyl 2-[8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
CID 85096908
2-[(1R,3S)-9-hydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
CID 3084051
2-(1-methyl-9-nitroso-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetic acid
CID 134503208
2-[(1S,10R,11R,13R,14R)-7,14-dihydroxy-2,9-dioxo-11-propyl-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-13-yl]acetic acid
CID 102220230
methyl 2-[(1S,3S,3'R,4S,6'R)-3',4,9-trihydroxy-6'-methyl-4',5,10-trioxospiro[3,4-dihydrobenzo[g]isochromene-1,2'-oxane]-3-yl]acetate
CID 24770477
2-[(1S,3R,10aS)-9,10a-dihydroxy-1-methyl-5,10-dioxo-1,3,4,4a-tetrahydrobenzo[g]isochromen-3-yl]acetic acid
CID 162918404
2-[(1S,3R,4aS,10aR)-9,10a-dihydroxy-1-methyl-5,10-dioxo-1,3,4,4a-tetrahydrobenzo[g]isochromen-3-yl]acetic acid
CID 3055649

Frequently Asked Questions

What is the IUPAC name of 2-(4,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetic acid?
The IUPAC name of 2-(4,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetic acid (CID 163056299) is 2-(4,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetic acid.
What is the SMILES notation for 2-(4,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetic acid?
The canonical SMILES for 2-(4,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetic acid is CC1OC(CC(=O)O)C(O)C2=C1C(=O)c1c(O)cccc1C2=O.
What is the InChIKey of 2-(4,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetic acid?
The InChIKey is PZJYPLSCPDKCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O7/c1-6-11-13(15(21)9(23-6)5-10(18)19)14(20)7-3-2-4-8(17)12(7)16(11)22/h2-4,6,9,15,17,21H,5H2,1H3,(H,18,19).
What are the key properties of 2-(4,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetic acid?
2-(4,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetic acid has a molecular weight of 318.28 g/mol, XLogP of 0.69, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetic acid is sourced from PubChem (CID 163056299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).