(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-9-phenyl-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one

C25H20O7 — CID 10670365

IUPAC(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-9-phenyl-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one
SMILESCOc1cc([C@@H]2Oc3ccc4c(=O)cc(-c5ccccc5)oc4c3O[C@H]2CO)ccc1O
InChIInChI=1S/C25H20O7/c1-29-21-11-15(7-9-17(21)27)23-22(13-26)32-25-19(30-23)10-8-16-18(28)12-20(31-24(16)25)14-5-3-2-4-6-14/h2-12,22-23,26-27H,13H2,1H3/t22-,23-/m0/s1
InChIKeySFRWAQQYOKULLR-GOTSBHOMSA-N
MW432.43 g/mol
LogP4.05
Rot. Bonds4

About (2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-9-phenyl-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one

(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-9-phenyl-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one (PubChem CID 10670365) has the molecular formula C25H20O7 and a molecular weight of 432.43 g/mol. Its IUPAC name is (2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-9-phenyl-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one.

Molecular Properties

Compound Name(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-9-phenyl-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one
PubChem CID10670365
Molecular FormulaC25H20O7
Molecular Weight432.43 g/mol
Exact Mass432.12
IUPAC Name(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-9-phenyl-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one
SMILESCOc1cc([C@@H]2Oc3ccc4c(=O)cc(-c5ccccc5)oc4c3O[C@H]2CO)ccc1O
InChIInChI=1S/C25H20O7/c1-29-21-11-15(7-9-17(21)27)23-22(13-26)32-25-19(30-23)10-8-16-18(28)12-20(31-24(16)25)14-5-3-2-4-6-14/h2-12,22-23,26-27H,13H2,1H3/t22-,23-/m0/s1
InChIKeySFRWAQQYOKULLR-GOTSBHOMSA-N
XLogP4.05
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3R)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-8-phenyl-2,3-dihydropyrano[2,3-h][1,4]benzodioxin-10-one
CID 5467201
3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-8-(4-methoxyphenyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one
CID 162940614
(2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one
CID 102508666
(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one;xanthen-9-one
CID 70183638
5,7-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one
CID 10389701
(2S,3R)-8-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-10-methoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one
CID 162915863
(2R,3R)-8-(3,4-dihydroxyphenyl)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydropyrano[2,3-h][1,4]benzodioxin-10-one
CID 15071182
(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-[1,4]dioxino[2,3-b]xanthen-11-one
CID 10046908
(2S,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5,8-dimethoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one
CID 163047097
methyl (2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 11485689
methyl 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 175081115
4-[(2R,3S)-3-(hydroxymethyl)-5,6-dimethoxy-2,3-dihydro-[1]benzofuro[3,2-h][1,4]benzodioxin-2-yl]-2-methoxyphenol
CID 102202359

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-9-phenyl-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one?
The IUPAC name of (2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-9-phenyl-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one (CID 10670365) is (2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-9-phenyl-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one.
What is the SMILES notation for (2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-9-phenyl-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one?
The canonical SMILES for (2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-9-phenyl-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one is COc1cc([C@@H]2Oc3ccc4c(=O)cc(-c5ccccc5)oc4c3O[C@H]2CO)ccc1O.
What is the InChIKey of (2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-9-phenyl-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one?
The InChIKey is SFRWAQQYOKULLR-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H20O7/c1-29-21-11-15(7-9-17(21)27)23-22(13-26)32-25-19(30-23)10-8-16-18(28)12-20(31-24(16)25)14-5-3-2-4-6-14/h2-12,22-23,26-27H,13H2,1H3/t22-,23-/m0/s1.
What are the key properties of (2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-9-phenyl-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one?
(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-9-phenyl-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one has a molecular weight of 432.43 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-9-phenyl-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one is sourced from PubChem (CID 10670365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).