(2R,3R,4S,5S,6R)-2-[5-chloro-4-[[4-(oxolan-3-yloxy)phenyl]methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C21H25ClO7S — CID 56663408

IUPAC(2R,3R,4S,5S,6R)-2-[5-chloro-4-[[4-(oxolan-3-yloxy)phenyl]methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2cc(Cc3ccc(OC4CCOC4)cc3)c(Cl)s2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H25ClO7S/c22-21-12(7-11-1-3-13(4-2-11)28-14-5-6-27-10-14)8-16(30-21)20-19(26)18(25)17(24)15(9-23)29-20/h1-4,8,14-15,17-20,23-26H,5-7,9-10H2/t14?,15-,17-,18+,19-,20+/m1/s1
InChIKeySEHAOHGADQPFJS-TVXCUULYSA-N
MW456.94 g/mol
LogP1.67
Rot. Bonds6

About (2R,3R,4S,5S,6R)-2-[5-chloro-4-[[4-(oxolan-3-yloxy)phenyl]methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[5-chloro-4-[[4-(oxolan-3-yloxy)phenyl]methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 56663408) has the molecular formula C21H25ClO7S and a molecular weight of 456.94 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[5-chloro-4-[[4-(oxolan-3-yloxy)phenyl]methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[5-chloro-4-[[4-(oxolan-3-yloxy)phenyl]methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID56663408
Molecular FormulaC21H25ClO7S
Molecular Weight456.94 g/mol
Exact Mass456.10
IUPAC Name(2R,3R,4S,5S,6R)-2-[5-chloro-4-[[4-(oxolan-3-yloxy)phenyl]methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2cc(Cc3ccc(OC4CCOC4)cc3)c(Cl)s2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H25ClO7S/c22-21-12(7-11-1-3-13(4-2-11)28-14-5-6-27-10-14)8-16(30-21)20-19(26)18(25)17(24)15(9-23)29-20/h1-4,8,14-15,17-20,23-26H,5-7,9-10H2/t14?,15-,17-,18+,19-,20+/m1/s1
InChIKeySEHAOHGADQPFJS-TVXCUULYSA-N
XLogP1.67
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.94
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R,3R,4S,5S,6R)-2-[5-chloro-4-[[4-(oxolan-3-yloxy)phenyl]methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

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CID 54597681
(2R,3R,4S,5S,6R)-2-[4-[(4-ethoxyphenyl)methyl]-5-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 54597683
(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-propylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56659941
(2R,3R,4S,5S,6R)-2-[5-chloro-4-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56659942
(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-ethoxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56663480
(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-prop-2-enoxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56663481
(2R,3R,4S,5S,6R)-2-[4-[(4-but-2-ynoxyphenyl)methyl]-5-chlorothiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56666838
(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-propan-2-yloxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56666839
(2R,3R,4S,5S,6R)-2-[5-chloro-4-[[4-(2-methoxyethoxy)phenyl]methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56670266
(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-methylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56670267

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[5-chloro-4-[[4-(oxolan-3-yloxy)phenyl]methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[5-chloro-4-[[4-(oxolan-3-yloxy)phenyl]methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 56663408) is (2R,3R,4S,5S,6R)-2-[5-chloro-4-[[4-(oxolan-3-yloxy)phenyl]methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[5-chloro-4-[[4-(oxolan-3-yloxy)phenyl]methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[5-chloro-4-[[4-(oxolan-3-yloxy)phenyl]methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2cc(Cc3ccc(OC4CCOC4)cc3)c(Cl)s2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[5-chloro-4-[[4-(oxolan-3-yloxy)phenyl]methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is SEHAOHGADQPFJS-TVXCUULYSA-N. The full InChI is InChI=1S/C21H25ClO7S/c22-21-12(7-11-1-3-13(4-2-11)28-14-5-6-27-10-14)8-16(30-21)20-19(26)18(25)17(24)15(9-23)29-20/h1-4,8,14-15,17-20,23-26H,5-7,9-10H2/t14?,15-,17-,18+,19-,20+/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[5-chloro-4-[[4-(oxolan-3-yloxy)phenyl]methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[5-chloro-4-[[4-(oxolan-3-yloxy)phenyl]methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 456.94 g/mol, XLogP of 1.67, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[5-chloro-4-[[4-(oxolan-3-yloxy)phenyl]methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 56663408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).