(6aR,12aR)-8-hydroxy-2,3,10-trimethoxy-6a,12a-dihydro-5H-isochromeno[4,3-b]chromen-7-one

C19H18O7 — CID 162925371

IUPAC(6aR,12aR)-8-hydroxy-2,3,10-trimethoxy-6a,12a-dihydro-5H-isochromeno[4,3-b]chromen-7-one
SMILESCOc1cc(O)c2c(c1)O[C@@H]1c3cc(OC)c(OC)cc3CO[C@H]1C2=O
InChIInChI=1S/C19H18O7/c1-22-10-5-12(20)16-15(6-10)26-18-11-7-14(24-3)13(23-2)4-9(11)8-25-19(18)17(16)21/h4-7,18-20H,8H2,1-3H3/t18-,19+/m1/s1
InChIKeyURESVQATQYONNI-MOPGFXCFSA-N
MW358.35 g/mol
LogP2.63
Rot. Bonds3

About (6aR,12aR)-8-hydroxy-2,3,10-trimethoxy-6a,12a-dihydro-5H-isochromeno[4,3-b]chromen-7-one

(6aR,12aR)-8-hydroxy-2,3,10-trimethoxy-6a,12a-dihydro-5H-isochromeno[4,3-b]chromen-7-one (PubChem CID 162925371) has the molecular formula C19H18O7 and a molecular weight of 358.35 g/mol. Its IUPAC name is (6aR,12aR)-8-hydroxy-2,3,10-trimethoxy-6a,12a-dihydro-5H-isochromeno[4,3-b]chromen-7-one.

Molecular Properties

Compound Name(6aR,12aR)-8-hydroxy-2,3,10-trimethoxy-6a,12a-dihydro-5H-isochromeno[4,3-b]chromen-7-one
PubChem CID162925371
Molecular FormulaC19H18O7
Molecular Weight358.35 g/mol
Exact Mass358.11
IUPAC Name(6aR,12aR)-8-hydroxy-2,3,10-trimethoxy-6a,12a-dihydro-5H-isochromeno[4,3-b]chromen-7-one
SMILESCOc1cc(O)c2c(c1)O[C@@H]1c3cc(OC)c(OC)cc3CO[C@H]1C2=O
InChIInChI=1S/C19H18O7/c1-22-10-5-12(20)16-15(6-10)26-18-11-7-14(24-3)13(23-2)4-9(11)8-25-19(18)17(16)21/h4-7,18-20H,8H2,1-3H3/t18-,19+/m1/s1
InChIKeyURESVQATQYONNI-MOPGFXCFSA-N
XLogP2.63
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3,4-dihydroxy-5-methoxyphenyl)-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one
CID 166704137
2-(2,3-dimethoxyphenyl)-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one
CID 85087212
(2S,3S)-3-hydroxy-2-(4-hydroxyphenyl)-5,7-dimethoxy-2,3-dihydrochromen-4-one
CID 154496184
(2R,3R)-3-hydroxy-2-(4-hydroxyphenyl)-5,7-dimethoxy-2,3-dihydrochromen-4-one
CID 10403456
(2R,3R)-2-[(2S,3S)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one
CID 71524029
[(2S,3S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate
CID 162860029
(2S,3R)-3,5,7-trihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 162915885
(2R,3S)-3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydrochromen-4-one
CID 101034223
[2-(3,4-diacetyloxyphenyl)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate
CID 11259330
(2S,3R)-3-[(2R,3R)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 124870899
(2R)-3,5-dihydroxy-2-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-7-methoxy-2,3-dihydrochromen-4-one
CID 145053407
(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 (6aR,12aR)-8-hydroxy-2,3,10-trimethoxy-6a,12a-dihydro-5H-isochromeno[4,3-b]chromen-7-one?
The IUPAC name of (6aR,12aR)-8-hydroxy-2,3,10-trimethoxy-6a,12a-dihydro-5H-isochromeno[4,3-b]chromen-7-one (CID 162925371) is (6aR,12aR)-8-hydroxy-2,3,10-trimethoxy-6a,12a-dihydro-5H-isochromeno[4,3-b]chromen-7-one.
What is the SMILES notation for (6aR,12aR)-8-hydroxy-2,3,10-trimethoxy-6a,12a-dihydro-5H-isochromeno[4,3-b]chromen-7-one?
The canonical SMILES for (6aR,12aR)-8-hydroxy-2,3,10-trimethoxy-6a,12a-dihydro-5H-isochromeno[4,3-b]chromen-7-one is COc1cc(O)c2c(c1)O[C@@H]1c3cc(OC)c(OC)cc3CO[C@H]1C2=O.
What is the InChIKey of (6aR,12aR)-8-hydroxy-2,3,10-trimethoxy-6a,12a-dihydro-5H-isochromeno[4,3-b]chromen-7-one?
The InChIKey is URESVQATQYONNI-MOPGFXCFSA-N. The full InChI is InChI=1S/C19H18O7/c1-22-10-5-12(20)16-15(6-10)26-18-11-7-14(24-3)13(23-2)4-9(11)8-25-19(18)17(16)21/h4-7,18-20H,8H2,1-3H3/t18-,19+/m1/s1.
What are the key properties of (6aR,12aR)-8-hydroxy-2,3,10-trimethoxy-6a,12a-dihydro-5H-isochromeno[4,3-b]chromen-7-one?
(6aR,12aR)-8-hydroxy-2,3,10-trimethoxy-6a,12a-dihydro-5H-isochromeno[4,3-b]chromen-7-one has a molecular weight of 358.35 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,12aR)-8-hydroxy-2,3,10-trimethoxy-6a,12a-dihydro-5H-isochromeno[4,3-b]chromen-7-one is sourced from PubChem (CID 162925371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).