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

C19H20O6 — CID 100978986

IUPACmethyl 2-[(1R,3R)-9-hydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
SMILESCCC[C@H]1O[C@@H](CC(=O)OC)CC2=C1C(=O)c1c(O)cccc1C2=O
InChIInChI=1S/C19H20O6/c1-3-5-14-17-12(8-10(25-14)9-15(21)24-2)18(22)11-6-4-7-13(20)16(11)19(17)23/h4,6-7,10,14,20H,3,5,8-9H2,1-2H3/t10-,14-/m1/s1
InChIKeyWBMODGJRMQELTN-QMTHXVAHSA-N
MW344.36 g/mol
LogP2.59
Rot. Bonds4

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

methyl 2-[(1R,3R)-9-hydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate (PubChem CID 100978986) has the molecular formula C19H20O6 and a molecular weight of 344.36 g/mol. Its IUPAC name is methyl 2-[(1R,3R)-9-hydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,3R)-9-hydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
PubChem CID100978986
Molecular FormulaC19H20O6
Molecular Weight344.36 g/mol
Exact Mass344.13
IUPAC Namemethyl 2-[(1R,3R)-9-hydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
SMILESCCC[C@H]1O[C@@H](CC(=O)OC)CC2=C1C(=O)c1c(O)cccc1C2=O
InChIInChI=1S/C19H20O6/c1-3-5-14-17-12(8-10(25-14)9-15(21)24-2)18(22)11-6-4-7-13(20)16(11)19(17)23/h4,6-7,10,14,20H,3,5,8-9H2,1-2H3/t10-,14-/m1/s1
InChIKeyWBMODGJRMQELTN-QMTHXVAHSA-N
XLogP2.59
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze methyl 2-[(1R,3R)-9-hydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate with MolForge

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Related Compounds

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-(4,9-dihydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetate
CID 85040553
2-[(1S,3S)-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
CID 42624507
2-[(1R,3S)-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
CID 42624573
methyl 2-[(1S,3R)-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
CID 14059023
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
2-(1-methyl-9-nitroso-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetic acid
CID 134503208
methyl 2-[(6R,8R)-3-hydroxy-6-methyl-5,10-dioxo-8,9-dihydro-6H-pyrano[3,4-g]quinolin-8-yl]acetate
CID 10639170
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
(12R,14S,15R)-4,15-dihydroxy-14-methyl-13-oxatetracyclo[8.5.0.03,8.012,14]pentadeca-1(10),3(8),4,6-tetraene-2,9-dione
CID 95931194
methyl 2-[(1S,3S,4aR,10aS)-4a-[[(1S,3S,4aS,10aS)-9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-4a-yl]sulfanyl]-9,10a-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
CID 162895162

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,3R)-9-hydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate?
The IUPAC name of methyl 2-[(1R,3R)-9-hydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate (CID 100978986) is methyl 2-[(1R,3R)-9-hydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,3R)-9-hydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate?
The canonical SMILES for methyl 2-[(1R,3R)-9-hydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate is CCC[C@H]1O[C@@H](CC(=O)OC)CC2=C1C(=O)c1c(O)cccc1C2=O.
What is the InChIKey of methyl 2-[(1R,3R)-9-hydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate?
The InChIKey is WBMODGJRMQELTN-QMTHXVAHSA-N. The full InChI is InChI=1S/C19H20O6/c1-3-5-14-17-12(8-10(25-14)9-15(21)24-2)18(22)11-6-4-7-13(20)16(11)19(17)23/h4,6-7,10,14,20H,3,5,8-9H2,1-2H3/t10-,14-/m1/s1.
What are the key properties of methyl 2-[(1R,3R)-9-hydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate?
methyl 2-[(1R,3R)-9-hydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate has a molecular weight of 344.36 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,3R)-9-hydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate is sourced from PubChem (CID 100978986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).