(4S)-6-methoxy-4,5-dimethyl-3-methylidene-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-isochromen-1-one

C19H24O9 — CID 162961806

IUPAC(4S)-6-methoxy-4,5-dimethyl-3-methylidene-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-isochromen-1-one
SMILESC=C1OC(=O)c2c(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc(OC)c(C)c2[C@@H]1C
InChIInChI=1S/C19H24O9/c1-7-9(3)26-18(24)14-11(5-10(25-4)8(2)13(7)14)27-19-17(23)16(22)15(21)12(6-20)28-19/h5,7,12,15-17,19-23H,3,6H2,1-2,4H3/t7-,12+,15+,16-,17+,19-/m1/s1
InChIKeyKLHPROQIMDYZHD-DKABUQCUSA-N
MW396.39 g/mol
LogP-0.03
Rot. Bonds4

About (4S)-6-methoxy-4,5-dimethyl-3-methylidene-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-isochromen-1-one

(4S)-6-methoxy-4,5-dimethyl-3-methylidene-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-isochromen-1-one (PubChem CID 162961806) has the molecular formula C19H24O9 and a molecular weight of 396.39 g/mol. Its IUPAC name is (4S)-6-methoxy-4,5-dimethyl-3-methylidene-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-isochromen-1-one.

Molecular Properties

Compound Name(4S)-6-methoxy-4,5-dimethyl-3-methylidene-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-isochromen-1-one
PubChem CID162961806
Molecular FormulaC19H24O9
Molecular Weight396.39 g/mol
Exact Mass396.14
IUPAC Name(4S)-6-methoxy-4,5-dimethyl-3-methylidene-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-isochromen-1-one
SMILESC=C1OC(=O)c2c(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc(OC)c(C)c2[C@@H]1C
InChIInChI=1S/C19H24O9/c1-7-9(3)26-18(24)14-11(5-10(25-4)8(2)13(7)14)27-19-17(23)16(22)15(21)12(6-20)28-19/h5,7,12,15-17,19-23H,3,6H2,1-2,4H3/t7-,12+,15+,16-,17+,19-/m1/s1
InChIKeyKLHPROQIMDYZHD-DKABUQCUSA-N
XLogP-0.03
TPSA134.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 5-0.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (4S)-6-methoxy-4,5-dimethyl-3-methylidene-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-isochromen-1-one with MolForge

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Related Compounds

(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 70179974
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 742489
(3S,4S)-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70943555
7-methoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 162876702
(2S,3R,4S,5S,6R)-2-(2,4-dimethoxy-3,6-diphenylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 139586295
3-(4-hydroxyphenyl)-6-methoxy-7-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 25320437
3-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 124933264
(2S,3S,4S,5S,6R)-2-[[(2S,3S,4S,5S,6S)-6-(2,4-dichloro-5-methoxy-3-methylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163040185
1-hydroxy-2,5-dimethoxy-7-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
CID 10699302
1-hydroxy-2-methoxy-7-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
CID 102147894
5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-2-benzofuran-1-one
CID 73352637
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575

Frequently Asked Questions

What is the IUPAC name of (4S)-6-methoxy-4,5-dimethyl-3-methylidene-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-isochromen-1-one?
The IUPAC name of (4S)-6-methoxy-4,5-dimethyl-3-methylidene-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-isochromen-1-one (CID 162961806) is (4S)-6-methoxy-4,5-dimethyl-3-methylidene-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-isochromen-1-one.
What is the SMILES notation for (4S)-6-methoxy-4,5-dimethyl-3-methylidene-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-isochromen-1-one?
The canonical SMILES for (4S)-6-methoxy-4,5-dimethyl-3-methylidene-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-isochromen-1-one is C=C1OC(=O)c2c(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc(OC)c(C)c2[C@@H]1C.
What is the InChIKey of (4S)-6-methoxy-4,5-dimethyl-3-methylidene-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-isochromen-1-one?
The InChIKey is KLHPROQIMDYZHD-DKABUQCUSA-N. The full InChI is InChI=1S/C19H24O9/c1-7-9(3)26-18(24)14-11(5-10(25-4)8(2)13(7)14)27-19-17(23)16(22)15(21)12(6-20)28-19/h5,7,12,15-17,19-23H,3,6H2,1-2,4H3/t7-,12+,15+,16-,17+,19-/m1/s1.
What are the key properties of (4S)-6-methoxy-4,5-dimethyl-3-methylidene-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-isochromen-1-one?
(4S)-6-methoxy-4,5-dimethyl-3-methylidene-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-isochromen-1-one has a molecular weight of 396.39 g/mol, XLogP of -0.03, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-methoxy-4,5-dimethyl-3-methylidene-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-isochromen-1-one is sourced from PubChem (CID 162961806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).