(3R,4S)-3,4,6,8-tetrahydroxy-3-methyl-4H-isochromen-1-one

C10H10O6 — CID 162878849

IUPAC(3R,4S)-3,4,6,8-tetrahydroxy-3-methyl-4H-isochromen-1-one
SMILESC[C@@]1(O)OC(=O)c2c(O)cc(O)cc2[C@@H]1O
InChIInChI=1S/C10H10O6/c1-10(15)8(13)5-2-4(11)3-6(12)7(5)9(14)16-10/h2-3,8,11-13,15H,1H3/t8-,10+/m0/s1
InChIKeyGQRRJOCFFMMORD-WCBMZHEXSA-N
MW226.18 g/mol
LogP0.01
Rot. Bonds

About (3R,4S)-3,4,6,8-tetrahydroxy-3-methyl-4H-isochromen-1-one

(3R,4S)-3,4,6,8-tetrahydroxy-3-methyl-4H-isochromen-1-one (PubChem CID 162878849) has the molecular formula C10H10O6 and a molecular weight of 226.18 g/mol. Its IUPAC name is (3R,4S)-3,4,6,8-tetrahydroxy-3-methyl-4H-isochromen-1-one.

Molecular Properties

Compound Name(3R,4S)-3,4,6,8-tetrahydroxy-3-methyl-4H-isochromen-1-one
PubChem CID162878849
Molecular FormulaC10H10O6
Molecular Weight226.18 g/mol
Exact Mass226.05
IUPAC Name(3R,4S)-3,4,6,8-tetrahydroxy-3-methyl-4H-isochromen-1-one
SMILESC[C@@]1(O)OC(=O)c2c(O)cc(O)cc2[C@@H]1O
InChIInChI=1S/C10H10O6/c1-10(15)8(13)5-2-4(11)3-6(12)7(5)9(14)16-10/h2-3,8,11-13,15H,1H3/t8-,10+/m0/s1
InChIKeyGQRRJOCFFMMORD-WCBMZHEXSA-N
XLogP0.01
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.18
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 85100035
(2R,3R,4aS)-2,3,7,9-tetrahydroxy-4a-methyl-3,4-dihydro-2H-benzo[c]chromen-6-one
CID 51693001
(3aS)-6-hydroxy-8-methoxy-3a-methyl-3,9b-dihydrofuro[3,2-c]isochromene-2,5-dione
CID 71593227
3-hydroxy-3,4-dimethyl-4H-isochromen-1-one
CID 134855236
(11R,12S,13S,14S)-4,11,12,13,14-pentahydroxy-6-methoxy-12-methyl-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-triene-2,9-dione
CID 139585152
(10S,11S,12R,13R,14R)-4,11,12,13,14-pentahydroxy-6-methoxy-12-methyl-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-triene-2,9-dione
CID 162932372
4-[(1R)-4,6-dihydroxy-3-oxo-1H-2-benzofuran-1-yl]-3,5-dihydroxybenzoic acid
CID 162964656
benzene-1,2-diol;ethane;4,6,8-trihydroxy-3,4-dihydro-2H-1-benzoxepin-5-one
CID 142337135
3,6,7,9-tetrahydroxy-3-methyl-2H-benzo[f]chromen-1-one
CID 135563709
(2R,3R)-2-(3,4-dihydroxyphenyl)-2-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-3H-chromen-2-yl]-3,5,7-trihydroxy-3H-chromen-4-one
CID 175835485
2,4,5,7,9-pentahydroxy-2-methyl-3,4-dihydronaphtho[2,3-g]chromene-6,11-dione
CID 10642118
(3S,4S)-4,8-dihydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one
CID 93061334

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3,4,6,8-tetrahydroxy-3-methyl-4H-isochromen-1-one?
The IUPAC name of (3R,4S)-3,4,6,8-tetrahydroxy-3-methyl-4H-isochromen-1-one (CID 162878849) is (3R,4S)-3,4,6,8-tetrahydroxy-3-methyl-4H-isochromen-1-one.
What is the SMILES notation for (3R,4S)-3,4,6,8-tetrahydroxy-3-methyl-4H-isochromen-1-one?
The canonical SMILES for (3R,4S)-3,4,6,8-tetrahydroxy-3-methyl-4H-isochromen-1-one is C[C@@]1(O)OC(=O)c2c(O)cc(O)cc2[C@@H]1O.
What is the InChIKey of (3R,4S)-3,4,6,8-tetrahydroxy-3-methyl-4H-isochromen-1-one?
The InChIKey is GQRRJOCFFMMORD-WCBMZHEXSA-N. The full InChI is InChI=1S/C10H10O6/c1-10(15)8(13)5-2-4(11)3-6(12)7(5)9(14)16-10/h2-3,8,11-13,15H,1H3/t8-,10+/m0/s1.
What are the key properties of (3R,4S)-3,4,6,8-tetrahydroxy-3-methyl-4H-isochromen-1-one?
(3R,4S)-3,4,6,8-tetrahydroxy-3-methyl-4H-isochromen-1-one has a molecular weight of 226.18 g/mol, XLogP of 0.01, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3,4,6,8-tetrahydroxy-3-methyl-4H-isochromen-1-one is sourced from PubChem (CID 162878849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).