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

C22H23ClO8 — CID 122439140

IUPAC5-[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
SMILESOCC12COC(c3ccc(Cl)c(Cc4ccc5c(c4)OCCO5)c3)(O1)C(O)C(O)C2O
InChIInChI=1S/C22H23ClO8/c23-15-3-2-14(22-20(27)18(25)19(26)21(10-24,31-22)11-30-22)9-13(15)7-12-1-4-16-17(8-12)29-6-5-28-16/h1-4,8-9,18-20,24-27H,5-7,10-11H2
InChIKeyQRZMCTFJNNRUKJ-UHFFFAOYSA-N
MW450.87 g/mol
LogP0.73
Rot. Bonds4

About 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

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 (PubChem CID 122439140) has the molecular formula C22H23ClO8 and a molecular weight of 450.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID122439140
Molecular FormulaC22H23ClO8
Molecular Weight450.87 g/mol
Exact Mass450.11
IUPAC Name5-[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
SMILESOCC12COC(c3ccc(Cl)c(Cc4ccc5c(c4)OCCO5)c3)(O1)C(O)C(O)C2O
InChIInChI=1S/C22H23ClO8/c23-15-3-2-14(22-20(27)18(25)19(26)21(10-24,31-22)11-30-22)9-13(15)7-12-1-4-16-17(8-12)29-6-5-28-16/h1-4,8-9,18-20,24-27H,5-7,10-11H2
InChIKeyQRZMCTFJNNRUKJ-UHFFFAOYSA-N
XLogP0.73
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.87
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

5-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propylphenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 123630745
5-[4-chloro-3-[[4-(oxetan-3-yloxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 75164909
(2S,3S,4R)-5-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 140608278
(1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-[(E)-methoxyiminomethyl]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 90337116
(1R,2S,3S,4R,5R)-5-[4-chloro-3-[[3-fluoro-4-(1,1,2,2-tetradeuteriopropoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 158700762
1-(hydroxymethyl)-5-[4-methyl-3-[(4-methylphenyl)methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 91337986
(1S,2R,3S,4R,5R)-5-[4-chloro-3-[[4-[4-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenoxy]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 71534985
(1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-[4-[(Z)-methoxyiminomethyl]phenoxy]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 89451474
(1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-[(E)-C-ethyl-N-propan-2-yloxycarbonimidoyl]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 90337105
(1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 89451599
(1S,2S,3S,4R,5S)-5-[3-[(4-butylphenyl)methyl]-4-methylphenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 176777245
(1S,2S,3S,4S,5S)-5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(1S,2S,3S,4R,5S)-5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 159285886

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is OCC12COC(c3ccc(Cl)c(Cc4ccc5c(c4)OCCO5)c3)(O1)C(O)C(O)C2O.
What is the InChIKey of 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?
The InChIKey is QRZMCTFJNNRUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClO8/c23-15-3-2-14(22-20(27)18(25)19(26)21(10-24,31-22)11-30-22)9-13(15)7-12-1-4-16-17(8-12)29-6-5-28-16/h1-4,8-9,18-20,24-27H,5-7,10-11H2.
What are the key properties of 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?
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 has a molecular weight of 450.87 g/mol, XLogP of 0.73, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122439140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).