2-[4-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol

C22H25ClO6 — CID 144801648

IUPAC2-[4-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol
SMILESCOC1(c2ccc(Cl)c(Cc3ccc4c(c3)OCCO4)c2)CC(O)CC(CO)O1
InChIInChI=1S/C22H25ClO6/c1-26-22(12-17(25)11-18(13-24)29-22)16-3-4-19(23)15(10-16)8-14-2-5-20-21(9-14)28-7-6-27-20/h2-5,9-10,17-18,24-25H,6-8,11-13H2,1H3
InChIKeyHYSILDCKAWIWKK-UHFFFAOYSA-N
MW420.89 g/mol
LogP3.03
Rot. Bonds5

About 2-[4-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol

2-[4-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol (PubChem CID 144801648) has the molecular formula C22H25ClO6 and a molecular weight of 420.89 g/mol. Its IUPAC name is 2-[4-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol.

Molecular Properties

Compound Name2-[4-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol
PubChem CID144801648
Molecular FormulaC22H25ClO6
Molecular Weight420.89 g/mol
Exact Mass420.13
IUPAC Name2-[4-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol
SMILESCOC1(c2ccc(Cl)c(Cc3ccc4c(c3)OCCO4)c2)CC(O)CC(CO)O1
InChIInChI=1S/C22H25ClO6/c1-26-22(12-17(25)11-18(13-24)29-22)16-3-4-19(23)15(10-16)8-14-2-5-20-21(9-14)28-7-6-27-20/h2-5,9-10,17-18,24-25H,6-8,11-13H2,1H3
InChIKeyHYSILDCKAWIWKK-UHFFFAOYSA-N
XLogP3.03
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.89
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol with MolForge

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Related Compounds

2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol
CID 123355287
(2R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol;ethane
CID 144812962
(2R)-2-[4-chloro-3-[(2,3-difluoro-4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol;ethane
CID 144812914
2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol;ethane;methoxymethane
CID 144801640
[(3S,4S,5R)-6-[4-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-2-(hydroxymethyl)-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol
CID 122451109
2-[4-bromo-3-(phenoxymethyl)phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol
CID 135244751
5-[4-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 122439140
6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propylphenyl]-2,2-bis(hydroxymethyl)oxan-4-ol
CID 155131425
(3aS,5S,6R,6aS)-5-[[4-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-hydroxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 90073688
(2R,3S,4R,6R)-6-[4-chloro-3-[[4-[(1-ethylcyclobutyl)methoxy]phenyl]methyl]phenyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 66584508
(2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methoxyphenyl]-2-methoxyoxane-3,4,5-triol
CID 159837773
(3R,4S,5S,6R)-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 90127754

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol?
The IUPAC name of 2-[4-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol (CID 144801648) is 2-[4-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol.
What is the SMILES notation for 2-[4-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol?
The canonical SMILES for 2-[4-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol is COC1(c2ccc(Cl)c(Cc3ccc4c(c3)OCCO4)c2)CC(O)CC(CO)O1.
What is the InChIKey of 2-[4-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol?
The InChIKey is HYSILDCKAWIWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClO6/c1-26-22(12-17(25)11-18(13-24)29-22)16-3-4-19(23)15(10-16)8-14-2-5-20-21(9-14)28-7-6-27-20/h2-5,9-10,17-18,24-25H,6-8,11-13H2,1H3.
What are the key properties of 2-[4-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol?
2-[4-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol has a molecular weight of 420.89 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol is sourced from PubChem (CID 144801648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).