4-[(2S,3R)-2-(hydroxymethyl)-3,9-dihydro-2H-pyrano[2,3-g][1,4]benzodioxin-3-yl]-2-methoxyphenol

C19H18O6 — CID 163098814

IUPAC4-[(2S,3R)-2-(hydroxymethyl)-3,9-dihydro-2H-pyrano[2,3-g][1,4]benzodioxin-3-yl]-2-methoxyphenol
SMILESCOc1cc([C@H]2Oc3cc4c(cc3O[C@H]2CO)CC=CO4)ccc1O
InChIInChI=1S/C19H18O6/c1-22-15-8-12(4-5-13(15)21)19-18(10-20)24-16-7-11-3-2-6-23-14(11)9-17(16)25-19/h2,4-9,18-21H,3,10H2,1H3/t18-,19+/m0/s1
InChIKeyYUZCLEKYIPCGQX-RBUKOAKNSA-N
MW342.35 g/mol
LogP2.72
Rot. Bonds3

About 4-[(2S,3R)-2-(hydroxymethyl)-3,9-dihydro-2H-pyrano[2,3-g][1,4]benzodioxin-3-yl]-2-methoxyphenol

4-[(2S,3R)-2-(hydroxymethyl)-3,9-dihydro-2H-pyrano[2,3-g][1,4]benzodioxin-3-yl]-2-methoxyphenol (PubChem CID 163098814) has the molecular formula C19H18O6 and a molecular weight of 342.35 g/mol. Its IUPAC name is 4-[(2S,3R)-2-(hydroxymethyl)-3,9-dihydro-2H-pyrano[2,3-g][1,4]benzodioxin-3-yl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[(2S,3R)-2-(hydroxymethyl)-3,9-dihydro-2H-pyrano[2,3-g][1,4]benzodioxin-3-yl]-2-methoxyphenol
PubChem CID163098814
Molecular FormulaC19H18O6
Molecular Weight342.35 g/mol
Exact Mass342.11
IUPAC Name4-[(2S,3R)-2-(hydroxymethyl)-3,9-dihydro-2H-pyrano[2,3-g][1,4]benzodioxin-3-yl]-2-methoxyphenol
SMILESCOc1cc([C@H]2Oc3cc4c(cc3O[C@H]2CO)CC=CO4)ccc1O
InChIInChI=1S/C19H18O6/c1-22-15-8-12(4-5-13(15)21)19-18(10-20)24-16-7-11-3-2-6-23-14(11)9-17(16)25-19/h2,4-9,18-21H,3,10H2,1H3/t18-,19+/m0/s1
InChIKeyYUZCLEKYIPCGQX-RBUKOAKNSA-N
XLogP2.72
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-[1,4]dioxino[2,3-b]xanthen-11-one
CID 10046908
5,7-dihydroxy-2-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one
CID 11145070
4,5,7-trihydroxy-2-[(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4H-chromen-3-one
CID 91079214
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
(2S,3S)-3,5,7-trihydroxy-2-[(2S,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one
CID 7073226
(3S)-3,5,7-trihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one
CID 131632597
3,5,7-trihydroxy-2-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one
CID 18604928
(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
(2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one
CID 102508666
5,7-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one
CID 10389701
2,4,6-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1-benzofuran-3-one
CID 102497252

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R)-2-(hydroxymethyl)-3,9-dihydro-2H-pyrano[2,3-g][1,4]benzodioxin-3-yl]-2-methoxyphenol?
The IUPAC name of 4-[(2S,3R)-2-(hydroxymethyl)-3,9-dihydro-2H-pyrano[2,3-g][1,4]benzodioxin-3-yl]-2-methoxyphenol (CID 163098814) is 4-[(2S,3R)-2-(hydroxymethyl)-3,9-dihydro-2H-pyrano[2,3-g][1,4]benzodioxin-3-yl]-2-methoxyphenol.
What is the SMILES notation for 4-[(2S,3R)-2-(hydroxymethyl)-3,9-dihydro-2H-pyrano[2,3-g][1,4]benzodioxin-3-yl]-2-methoxyphenol?
The canonical SMILES for 4-[(2S,3R)-2-(hydroxymethyl)-3,9-dihydro-2H-pyrano[2,3-g][1,4]benzodioxin-3-yl]-2-methoxyphenol is COc1cc([C@H]2Oc3cc4c(cc3O[C@H]2CO)CC=CO4)ccc1O.
What is the InChIKey of 4-[(2S,3R)-2-(hydroxymethyl)-3,9-dihydro-2H-pyrano[2,3-g][1,4]benzodioxin-3-yl]-2-methoxyphenol?
The InChIKey is YUZCLEKYIPCGQX-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H18O6/c1-22-15-8-12(4-5-13(15)21)19-18(10-20)24-16-7-11-3-2-6-23-14(11)9-17(16)25-19/h2,4-9,18-21H,3,10H2,1H3/t18-,19+/m0/s1.
What are the key properties of 4-[(2S,3R)-2-(hydroxymethyl)-3,9-dihydro-2H-pyrano[2,3-g][1,4]benzodioxin-3-yl]-2-methoxyphenol?
4-[(2S,3R)-2-(hydroxymethyl)-3,9-dihydro-2H-pyrano[2,3-g][1,4]benzodioxin-3-yl]-2-methoxyphenol has a molecular weight of 342.35 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R)-2-(hydroxymethyl)-3,9-dihydro-2H-pyrano[2,3-g][1,4]benzodioxin-3-yl]-2-methoxyphenol is sourced from PubChem (CID 163098814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).