5,7-dichloro-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one

C10H8Cl2O4 — CID 101281145

IUPAC5,7-dichloro-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one
SMILESCC1Cc2c(Cl)c(O)c(Cl)c(O)c2C(=O)O1
InChIInChI=1S/C10H8Cl2O4/c1-3-2-4-5(10(15)16-3)8(13)7(12)9(14)6(4)11/h3,13-14H,2H2,1H3
InChIKeyOIFHVJVDVULOQO-UHFFFAOYSA-N
MW263.08 g/mol
LogP2.51
Rot. Bonds

About 5,7-dichloro-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one

5,7-dichloro-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one (PubChem CID 101281145) has the molecular formula C10H8Cl2O4 and a molecular weight of 263.08 g/mol. Its IUPAC name is 5,7-dichloro-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name5,7-dichloro-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one
PubChem CID101281145
Molecular FormulaC10H8Cl2O4
Molecular Weight263.08 g/mol
Exact Mass261.98
IUPAC Name5,7-dichloro-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one
SMILESCC1Cc2c(Cl)c(O)c(Cl)c(O)c2C(=O)O1
InChIInChI=1S/C10H8Cl2O4/c1-3-2-4-5(10(15)16-3)8(13)7(12)9(14)6(4)11/h3,13-14H,2H2,1H3
InChIKeyOIFHVJVDVULOQO-UHFFFAOYSA-N
XLogP2.51
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.08
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-5-chloro-8-methoxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carboxylic acid
CID 71561208
2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]butanedioic acid
CID 175389818
11-chloro-10,15-dihydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,9,11-triene-8,19-dione
CID 162815906
(3S)-5-bromo-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 164517324
5-bromo-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 11687510
4-chloro-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-ol
CID 115010479
7-hydroxy-8-methoxy-3,5-dimethyl-3,4-dihydroisochromen-1-one
CID 163116437
8-hydroxy-5,6-dimethoxy-3-methyl-3,4-dihydroisochromen-1-one
CID 15677559
(5R)-14,16-dichloro-13,15-dihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione
CID 640150
11,20,21-trichloro-10,15-dihydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,9,11-triene-8,19-dione
CID 163111675
(3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-5-carbaldehyde
CID 44577733
(3R)-8-hydroxy-5-(hydroxymethyl)-3-methyl-3,4-dihydroisochromen-1-one
CID 14807793

Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one?
The IUPAC name of 5,7-dichloro-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one (CID 101281145) is 5,7-dichloro-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 5,7-dichloro-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one?
The canonical SMILES for 5,7-dichloro-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one is CC1Cc2c(Cl)c(O)c(Cl)c(O)c2C(=O)O1.
What is the InChIKey of 5,7-dichloro-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one?
The InChIKey is OIFHVJVDVULOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2O4/c1-3-2-4-5(10(15)16-3)8(13)7(12)9(14)6(4)11/h3,13-14H,2H2,1H3.
What are the key properties of 5,7-dichloro-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one?
5,7-dichloro-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one has a molecular weight of 263.08 g/mol, XLogP of 2.51, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 101281145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).