(3R,4S)-8-hydroxy-3-(hydroxymethyl)-6-methoxy-4,5-dimethyl-3,4-dihydroisochromen-1-one

C13H16O5 — CID 139590493

IUPAC(3R,4S)-8-hydroxy-3-(hydroxymethyl)-6-methoxy-4,5-dimethyl-3,4-dihydroisochromen-1-one
SMILESCOc1cc(O)c2c(c1C)[C@H](C)[C@H](CO)OC2=O
InChIInChI=1S/C13H16O5/c1-6-9(17-3)4-8(15)12-11(6)7(2)10(5-14)18-13(12)16/h4,7,10,14-15H,5H2,1-3H3/t7-,10+/m1/s1
InChIKeyVUCFYJGVEJZFMU-XCBNKYQSSA-N
MW252.27 g/mol
LogP1.34
Rot. Bonds2

About (3R,4S)-8-hydroxy-3-(hydroxymethyl)-6-methoxy-4,5-dimethyl-3,4-dihydroisochromen-1-one

(3R,4S)-8-hydroxy-3-(hydroxymethyl)-6-methoxy-4,5-dimethyl-3,4-dihydroisochromen-1-one (PubChem CID 139590493) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is (3R,4S)-8-hydroxy-3-(hydroxymethyl)-6-methoxy-4,5-dimethyl-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name(3R,4S)-8-hydroxy-3-(hydroxymethyl)-6-methoxy-4,5-dimethyl-3,4-dihydroisochromen-1-one
PubChem CID139590493
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name(3R,4S)-8-hydroxy-3-(hydroxymethyl)-6-methoxy-4,5-dimethyl-3,4-dihydroisochromen-1-one
SMILESCOc1cc(O)c2c(c1C)[C@H](C)[C@H](CO)OC2=O
InChIInChI=1S/C13H16O5/c1-6-9(17-3)4-8(15)12-11(6)7(2)10(5-14)18-13(12)16/h4,7,10,14-15H,5H2,1-3H3/t7-,10+/m1/s1
InChIKeyVUCFYJGVEJZFMU-XCBNKYQSSA-N
XLogP1.34
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

7-chloro-3,4-dihydroxy-6-methoxy-3H-2-benzofuran-1-one
CID 52937639
8-hydroxy-5,6-dimethoxy-3-methyl-3,4-dihydroisochromen-1-one
CID 15677559
(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
1-(2,4-dihydroxy-6-methoxy-3-methylphenyl)-2-hydroxyethanone
CID 91352605
(3R)-6-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 132850138
(2R,3S,4S,4aR,10bS)-3,4,7,8,9-pentahydroxy-2-(hydroxymethyl)-10-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
CID 101160774
(4S)-4,8-dihydroxy-6-methoxy-3,4,5-trimethylbenzo[f][1]benzofuran-9-one
CID 162924901
(2R,3R)-2,5,8-trihydroxy-7-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 162861221
(2R,3R)-7-methoxy-2-(4-methoxyphenyl)-3,4-dimethyl-2,3-dihydro-1-benzofuran-5-ol
CID 5314451
8-hydroxy-3,6-dimethoxy-5-methyl-3,4-dihydronaphthalene-1,2-dione
CID 86060896
(2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methyl-2,3-dihydrochromen-4-one
CID 141392806
3,5-dimethoxy-2,6-dimethylphenol
CID 25145990

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-8-hydroxy-3-(hydroxymethyl)-6-methoxy-4,5-dimethyl-3,4-dihydroisochromen-1-one?
The IUPAC name of (3R,4S)-8-hydroxy-3-(hydroxymethyl)-6-methoxy-4,5-dimethyl-3,4-dihydroisochromen-1-one (CID 139590493) is (3R,4S)-8-hydroxy-3-(hydroxymethyl)-6-methoxy-4,5-dimethyl-3,4-dihydroisochromen-1-one.
What is the SMILES notation for (3R,4S)-8-hydroxy-3-(hydroxymethyl)-6-methoxy-4,5-dimethyl-3,4-dihydroisochromen-1-one?
The canonical SMILES for (3R,4S)-8-hydroxy-3-(hydroxymethyl)-6-methoxy-4,5-dimethyl-3,4-dihydroisochromen-1-one is COc1cc(O)c2c(c1C)[C@H](C)[C@H](CO)OC2=O.
What is the InChIKey of (3R,4S)-8-hydroxy-3-(hydroxymethyl)-6-methoxy-4,5-dimethyl-3,4-dihydroisochromen-1-one?
The InChIKey is VUCFYJGVEJZFMU-XCBNKYQSSA-N. The full InChI is InChI=1S/C13H16O5/c1-6-9(17-3)4-8(15)12-11(6)7(2)10(5-14)18-13(12)16/h4,7,10,14-15H,5H2,1-3H3/t7-,10+/m1/s1.
What are the key properties of (3R,4S)-8-hydroxy-3-(hydroxymethyl)-6-methoxy-4,5-dimethyl-3,4-dihydroisochromen-1-one?
(3R,4S)-8-hydroxy-3-(hydroxymethyl)-6-methoxy-4,5-dimethyl-3,4-dihydroisochromen-1-one has a molecular weight of 252.27 g/mol, XLogP of 1.34, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-8-hydroxy-3-(hydroxymethyl)-6-methoxy-4,5-dimethyl-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 139590493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).