(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]cyclohexa-2,4-dien-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C21H27ClO6 — CID 70810686

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]cyclohexa-2,4-dien-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCOc1ccc(CC2=CC([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC=C2Cl)cc1
InChIInChI=1S/C21H27ClO6/c1-2-27-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(26)19(25)18(24)17(11-23)28-21/h3-4,6-8,10,13,17-21,23-26H,2,5,9,11H2,1H3/t13?,17-,18-,19+,20-,21+/m1/s1
InChIKeyVYBIXGXMXJZJMQ-KHFDBEMRSA-N
MW410.89 g/mol
LogP1.54
Rot. Bonds6

About (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]cyclohexa-2,4-dien-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]cyclohexa-2,4-dien-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 70810686) has the molecular formula C21H27ClO6 and a molecular weight of 410.89 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]cyclohexa-2,4-dien-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]cyclohexa-2,4-dien-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID70810686
Molecular FormulaC21H27ClO6
Molecular Weight410.89 g/mol
Exact Mass410.15
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]cyclohexa-2,4-dien-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCOc1ccc(CC2=CC([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC=C2Cl)cc1
InChIInChI=1S/C21H27ClO6/c1-2-27-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(26)19(25)18(24)17(11-23)28-21/h3-4,6-8,10,13,17-21,23-26H,2,5,9,11H2,1H3/t13?,17-,18-,19+,20-,21+/m1/s1
InChIKeyVYBIXGXMXJZJMQ-KHFDBEMRSA-N
XLogP1.54
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.89
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]cyclohexa-2,4-dien-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

2-[4-chloro-3-[(4-ethoxyphenyl)methyl]cyclohexa-2,4-dien-1-yl]-6-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]oxane-3,4-diol
CID 90887923
2-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]methyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175393047
(3R,4R,5S)-2-[[5-chloro-6-[(4-ethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-8-yl]methyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163705361
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R)-propane-1,2-diol
CID 25032237
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;pentan-3-ol
CID 158595051
(3R,5S)-2-[5-[(4-ethylphenyl)methyl]-2,3-dihydrothiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71057553
2-[5-[(4-ethoxyphenyl)methyl]tetrazol-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 44814807
(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-3-hydroxy-2-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90086962
(2S,4R,5S)-2-[5-[(4-ethoxyphenyl)methyl]-2,4-dimethylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 122524640
(2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-ethoxyphenyl)methyl]-3-methyl-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71076982
2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78002372
(2S,3R,4R,5S)-2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 137410045

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]cyclohexa-2,4-dien-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]cyclohexa-2,4-dien-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 70810686) is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]cyclohexa-2,4-dien-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]cyclohexa-2,4-dien-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]cyclohexa-2,4-dien-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCOc1ccc(CC2=CC([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC=C2Cl)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]cyclohexa-2,4-dien-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is VYBIXGXMXJZJMQ-KHFDBEMRSA-N. The full InChI is InChI=1S/C21H27ClO6/c1-2-27-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(26)19(25)18(24)17(11-23)28-21/h3-4,6-8,10,13,17-21,23-26H,2,5,9,11H2,1H3/t13?,17-,18-,19+,20-,21+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]cyclohexa-2,4-dien-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]cyclohexa-2,4-dien-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 410.89 g/mol, XLogP of 1.54, 6 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-3-[(4-ethoxyphenyl)methyl]cyclohexa-2,4-dien-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 70810686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).