(3S,4R)-6,8-dihydroxy-7-methoxy-3-methyl-4-(2-methyl-6-oxopyran-4-yl)oxy-3,4-dihydroisochromen-1-one

C17H16O8 — CID 38362257

IUPAC(3S,4R)-6,8-dihydroxy-7-methoxy-3-methyl-4-(2-methyl-6-oxopyran-4-yl)oxy-3,4-dihydroisochromen-1-one
SMILESCOc1c(O)cc2c(c1O)C(=O)O[C@@H](C)[C@@H]2Oc1cc(C)oc(=O)c1
InChIInChI=1S/C17H16O8/c1-7-4-9(5-12(19)23-7)25-15-8(2)24-17(21)13-10(15)6-11(18)16(22-3)14(13)20/h4-6,8,15,18,20H,1-3H3/t8-,15-/m0/s1
InChIKeySNJTUAZUAHBUTI-AYVTZFPOSA-N
MW348.31 g/mol
LogP2.05
Rot. Bonds3

About (3S,4R)-6,8-dihydroxy-7-methoxy-3-methyl-4-(2-methyl-6-oxopyran-4-yl)oxy-3,4-dihydroisochromen-1-one

(3S,4R)-6,8-dihydroxy-7-methoxy-3-methyl-4-(2-methyl-6-oxopyran-4-yl)oxy-3,4-dihydroisochromen-1-one (PubChem CID 38362257) has the molecular formula C17H16O8 and a molecular weight of 348.31 g/mol. Its IUPAC name is (3S,4R)-6,8-dihydroxy-7-methoxy-3-methyl-4-(2-methyl-6-oxopyran-4-yl)oxy-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name(3S,4R)-6,8-dihydroxy-7-methoxy-3-methyl-4-(2-methyl-6-oxopyran-4-yl)oxy-3,4-dihydroisochromen-1-one
PubChem CID38362257
Molecular FormulaC17H16O8
Molecular Weight348.31 g/mol
Exact Mass348.08
IUPAC Name(3S,4R)-6,8-dihydroxy-7-methoxy-3-methyl-4-(2-methyl-6-oxopyran-4-yl)oxy-3,4-dihydroisochromen-1-one
SMILESCOc1c(O)cc2c(c1O)C(=O)O[C@@H](C)[C@@H]2Oc1cc(C)oc(=O)c1
InChIInChI=1S/C17H16O8/c1-7-4-9(5-12(19)23-7)25-15-8(2)24-17(21)13-10(15)6-11(18)16(22-3)14(13)20/h4-6,8,15,18,20H,1-3H3/t8-,15-/m0/s1
InChIKeySNJTUAZUAHBUTI-AYVTZFPOSA-N
XLogP2.05
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(3S,4R)-4-[2,4-dihydroxy-6-(2-oxopropyl)phenyl]-6,8-dihydroxy-7-methoxy-3-methyl-3,4-dihydroisochromen-1-one
CID 38358835
(3R,4S)-5,8-dihydroxy-4-methoxy-3,7-dimethyl-3,4-dihydroisochromen-1-one
CID 155937314
(3S,4S)-4,8-dihydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one
CID 93061334
4,7,8-trihydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 133052579
7-hydroxy-8-methoxy-3,5-dimethyl-3,4-dihydroisochromen-1-one
CID 163116437
methyl (E)-3-(2-methyl-6-oxopyran-4-yl)oxyprop-2-enoate
CID 102368728
(3S,4S)-3,4,6,8-tetrahydroxy-7-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 132512649
(2-methyl-6-oxopyran-4-yl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 67979099
5,7-dihydroxy-6-methoxy-3H-2-benzofuran-1-one
CID 102295970
(2R)-6,8-dihydroxy-7-methoxy-2,3,3-trimethyl-2H-benzo[f][1]benzofuran-4,9-dione
CID 11208908
[5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate
CID 3512642
5,7-dihydroxy-3,8-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one
CID 24868417

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-6,8-dihydroxy-7-methoxy-3-methyl-4-(2-methyl-6-oxopyran-4-yl)oxy-3,4-dihydroisochromen-1-one?
The IUPAC name of (3S,4R)-6,8-dihydroxy-7-methoxy-3-methyl-4-(2-methyl-6-oxopyran-4-yl)oxy-3,4-dihydroisochromen-1-one (CID 38362257) is (3S,4R)-6,8-dihydroxy-7-methoxy-3-methyl-4-(2-methyl-6-oxopyran-4-yl)oxy-3,4-dihydroisochromen-1-one.
What is the SMILES notation for (3S,4R)-6,8-dihydroxy-7-methoxy-3-methyl-4-(2-methyl-6-oxopyran-4-yl)oxy-3,4-dihydroisochromen-1-one?
The canonical SMILES for (3S,4R)-6,8-dihydroxy-7-methoxy-3-methyl-4-(2-methyl-6-oxopyran-4-yl)oxy-3,4-dihydroisochromen-1-one is COc1c(O)cc2c(c1O)C(=O)O[C@@H](C)[C@@H]2Oc1cc(C)oc(=O)c1.
What is the InChIKey of (3S,4R)-6,8-dihydroxy-7-methoxy-3-methyl-4-(2-methyl-6-oxopyran-4-yl)oxy-3,4-dihydroisochromen-1-one?
The InChIKey is SNJTUAZUAHBUTI-AYVTZFPOSA-N. The full InChI is InChI=1S/C17H16O8/c1-7-4-9(5-12(19)23-7)25-15-8(2)24-17(21)13-10(15)6-11(18)16(22-3)14(13)20/h4-6,8,15,18,20H,1-3H3/t8-,15-/m0/s1.
What are the key properties of (3S,4R)-6,8-dihydroxy-7-methoxy-3-methyl-4-(2-methyl-6-oxopyran-4-yl)oxy-3,4-dihydroisochromen-1-one?
(3S,4R)-6,8-dihydroxy-7-methoxy-3-methyl-4-(2-methyl-6-oxopyran-4-yl)oxy-3,4-dihydroisochromen-1-one has a molecular weight of 348.31 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-6,8-dihydroxy-7-methoxy-3-methyl-4-(2-methyl-6-oxopyran-4-yl)oxy-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 38362257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).