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

C18H18O5 — CID 42624507

IUPAC2-[(1S,3S)-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)c1ccccc1C2=O
InChIInChI=1S/C18H18O5/c1-2-5-14-16-13(8-10(23-14)9-15(19)20)17(21)11-6-3-4-7-12(11)18(16)22/h3-4,6-7,10,14H,2,5,8-9H2,1H3,(H,19,20)/t10-,14-/m0/s1
InChIKeyINFIHDGKUKRWTC-HZMBPMFUSA-N
MW314.34 g/mol
LogP2.79
Rot. Bonds4

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

2-[(1S,3S)-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid (PubChem CID 42624507) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-[(1S,3S)-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,3S)-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
PubChem CID42624507
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name2-[(1S,3S)-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)c1ccccc1C2=O
InChIInChI=1S/C18H18O5/c1-2-5-14-16-13(8-10(23-14)9-15(19)20)17(21)11-6-3-4-7-12(11)18(16)22/h3-4,6-7,10,14H,2,5,8-9H2,1H3,(H,19,20)/t10-,14-/m0/s1
InChIKeyINFIHDGKUKRWTC-HZMBPMFUSA-N
XLogP2.79
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.79
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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Related Compounds

2-[(1R,3S)-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
CID 42624573
2-[(1R,3S)-9-hydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
CID 3084051
methyl 2-[(1R,3R)-9-hydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
CID 100978986
methyl 2-[(1S,3R)-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
CID 14059023
2-(1-methyl-9-nitroso-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetic acid
CID 134503208
2-[(1S,3R)-9-hydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetamide
CID 12803370
methyl 2-[(1R,3R)-6-methoxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
CID 10088004
(1R,3R)-1-methoxy-3-prop-1-en-2-yl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
CID 22870050
2-[(10R,11R,13S)-7-hydroxy-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 162864519
3-propyl-3,4-dihydroisochromen-1-one
CID 11116834
ethyl 2-[(3S)-5,10-dioxospiro[3,4-dihydrobenzo[g]isochromene-1,1'-cyclopentane]-3-yl]acetate
CID 44572634
methyl 2-(4,9-dihydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetate
CID 85040553

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3S)-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid?
The IUPAC name of 2-[(1S,3S)-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid (CID 42624507) is 2-[(1S,3S)-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid.
What is the SMILES notation for 2-[(1S,3S)-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid?
The canonical SMILES for 2-[(1S,3S)-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)c1ccccc1C2=O.
What is the InChIKey of 2-[(1S,3S)-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid?
The InChIKey is INFIHDGKUKRWTC-HZMBPMFUSA-N. The full InChI is InChI=1S/C18H18O5/c1-2-5-14-16-13(8-10(23-14)9-15(19)20)17(21)11-6-3-4-7-12(11)18(16)22/h3-4,6-7,10,14H,2,5,8-9H2,1H3,(H,19,20)/t10-,14-/m0/s1.
What are the key properties of 2-[(1S,3S)-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid?
2-[(1S,3S)-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid has a molecular weight of 314.34 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3S)-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid is sourced from PubChem (CID 42624507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).