(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(8,8-dideuterio-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methyl]-2-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C22H25ClO6 — CID 153285744

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(8,8-dideuterio-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methyl]-2-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES[2H]C1([2H])Cc2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)cc3Cl)cc21
InChIInChI=1S/C22H25ClO6/c1-28-17-9-16(23)14(7-11-2-3-12-4-5-13(12)6-11)8-15(17)22-21(27)20(26)19(25)18(10-24)29-22/h2-3,6,8-9,18-22,24-27H,4-5,7,10H2,1H3/t18-,19-,20+,21-,22+/m1/s1/i5D2
InChIKeyWDOGUZLOANEPGD-HMFQWXRBSA-N
MW422.90 g/mol
LogP1.55
Rot. Bonds5

About (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(8,8-dideuterio-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methyl]-2-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(8,8-dideuterio-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methyl]-2-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 153285744) has the molecular formula C22H25ClO6 and a molecular weight of 422.90 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(8,8-dideuterio-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methyl]-2-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(8,8-dideuterio-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methyl]-2-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID153285744
Molecular FormulaC22H25ClO6
Molecular Weight422.90 g/mol
Exact Mass422.15
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(8,8-dideuterio-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methyl]-2-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES[2H]C1([2H])Cc2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)cc3Cl)cc21
InChIInChI=1S/C22H25ClO6/c1-28-17-9-16(23)14(7-11-2-3-12-4-5-13(12)6-11)8-15(17)22-21(27)20(26)19(25)18(10-24)29-22/h2-3,6,8-9,18-22,24-27H,4-5,7,10H2,1H3/t18-,19-,20+,21-,22+/m1/s1/i5D2
InChIKeyWDOGUZLOANEPGD-HMFQWXRBSA-N
XLogP1.55
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.90
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(8,8-dideuterio-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methyl]-2-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,4R,5S,6R)-2-[5-[3-bicyclo[4.2.0]octa-1(6),2,4-trienyl(dideuterio)methyl]-4-chloro-2-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 153285738
(2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-ethyl-2-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134498374
(2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-methoxy-2-(trifluoromethoxy)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134498876
(2S,3R,4R,5S,6R)-2-[3-[(8,8-dideuterio-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 153285745
(2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-ethyl-2-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134498644
(2S,3R,4R,5S,6R)-2-[4-chloro-2-(2-cyclopentyloxyethoxy)-5-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 25169246
2-[7-chloro-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78002969
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-methoxy-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethyl)phenyl]oxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 160635908
(2R,3S,4S,5R,6S)-2-[7-bromo-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134137643
(2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[3-[(4-methoxyphenyl)methyl]-4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxane-3,4,5-triol
CID 85473067
(3S)-6-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methoxyphenyl]-2-(hydroxymethyl)oxane-3,4-diol
CID 145042064
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[7-[(4-methoxyphenyl)methyl]-4-methyl-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol
CID 130226072

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(8,8-dideuterio-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methyl]-2-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(8,8-dideuterio-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methyl]-2-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 153285744) is (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(8,8-dideuterio-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methyl]-2-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(8,8-dideuterio-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methyl]-2-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(8,8-dideuterio-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methyl]-2-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is [2H]C1([2H])Cc2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)cc3Cl)cc21.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(8,8-dideuterio-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methyl]-2-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is WDOGUZLOANEPGD-HMFQWXRBSA-N. The full InChI is InChI=1S/C22H25ClO6/c1-28-17-9-16(23)14(7-11-2-3-12-4-5-13(12)6-11)8-15(17)22-21(27)20(26)19(25)18(10-24)29-22/h2-3,6,8-9,18-22,24-27H,4-5,7,10H2,1H3/t18-,19-,20+,21-,22+/m1/s1/i5D2.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(8,8-dideuterio-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methyl]-2-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(8,8-dideuterio-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methyl]-2-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 422.90 g/mol, XLogP of 1.55, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(8,8-dideuterio-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methyl]-2-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 153285744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).