4-chloro-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one

C10H9ClO4 — CID 85100035

IUPAC4-chloro-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one
SMILESCC1OC(=O)c2c(O)cc(O)cc2C1Cl
InChIInChI=1S/C10H9ClO4/c1-4-9(11)6-2-5(12)3-7(13)8(6)10(14)15-4/h2-4,9,12-13H,1H3
InChIKeyWYUIOVYIGXNMKO-UHFFFAOYSA-N
MW228.63 g/mol
LogP1.94
Rot. Bonds

About 4-chloro-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one

4-chloro-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one (PubChem CID 85100035) has the molecular formula C10H9ClO4 and a molecular weight of 228.63 g/mol. Its IUPAC name is 4-chloro-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name4-chloro-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one
PubChem CID85100035
Molecular FormulaC10H9ClO4
Molecular Weight228.63 g/mol
Exact Mass228.02
IUPAC Name4-chloro-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one
SMILESCC1OC(=O)c2c(O)cc(O)cc2C1Cl
InChIInChI=1S/C10H9ClO4/c1-4-9(11)6-2-5(12)3-7(13)8(6)10(14)15-4/h2-4,9,12-13H,1H3
InChIKeyWYUIOVYIGXNMKO-UHFFFAOYSA-N
XLogP1.94
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.63
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(3S,4S)-4,8-dihydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one
CID 93061334
4-[(1R)-4,6-dihydroxy-3-oxo-1H-2-benzofuran-1-yl]-3,5-dihydroxybenzoic acid
CID 162964656
(3R,4S)-3,4,6,8-tetrahydroxy-3-methyl-4H-isochromen-1-one
CID 162878849
(3S,4R)-4-[2,4-dihydroxy-6-(2-oxopropyl)phenyl]-6,8-dihydroxy-7-methoxy-3-methyl-3,4-dihydroisochromen-1-one
CID 38358835
6,7,16,18-tetrahydroxy-12-methyl-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione
CID 73228823
(2R,4R,12S)-8,16,18-trihydroxy-12-methyl-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),16,18-triene-6,7,14-trione
CID 91238537
4,7,8-trihydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 133052579
14,16-dihydroxy-4,8-dimethyl-3,7-dioxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-2,6,10-trione
CID 163149872
(4S)-6-chloro-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
CID 91323550
6,8-dihydroxy-3-[(5-hydroxy-6-methyloxan-2-yl)methyl]-3,4-dihydroisochromen-1-one
CID 14598767
(2S,3R)-5,7-dihydroxy-3-methyl-2-pentyl-2,3-dihydroinden-1-one
CID 125481556
7-chloro-4,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 163069913

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one?
The IUPAC name of 4-chloro-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one (CID 85100035) is 4-chloro-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 4-chloro-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one?
The canonical SMILES for 4-chloro-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one is CC1OC(=O)c2c(O)cc(O)cc2C1Cl.
What is the InChIKey of 4-chloro-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one?
The InChIKey is WYUIOVYIGXNMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO4/c1-4-9(11)6-2-5(12)3-7(13)8(6)10(14)15-4/h2-4,9,12-13H,1H3.
What are the key properties of 4-chloro-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one?
4-chloro-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one has a molecular weight of 228.63 g/mol, XLogP of 1.94, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 85100035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).