(2R,3R,4S,5S,6R)-2-[2-[(4-tert-butylphenyl)methyl]-4-chlorophenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol

C23H29ClO5S — CID 59771406

IUPAC(2R,3R,4S,5S,6R)-2-[2-[(4-tert-butylphenyl)methyl]-4-chlorophenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol
SMILESCC(C)(C)c1ccc(Cc2cc(Cl)ccc2O[C@@H]2S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C23H29ClO5S/c1-23(2,3)15-6-4-13(5-7-15)10-14-11-16(24)8-9-17(14)29-22-21(28)20(27)19(26)18(12-25)30-22/h4-9,11,18-22,25-28H,10,12H2,1-3H3/t18-,19-,20+,21-,22-/m1/s1
InChIKeyNWIUYDCYBIWOFV-QMCAAQAGSA-N
MW453.00 g/mol
LogP3.12
Rot. Bonds5

About (2R,3R,4S,5S,6R)-2-[2-[(4-tert-butylphenyl)methyl]-4-chlorophenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[2-[(4-tert-butylphenyl)methyl]-4-chlorophenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol (PubChem CID 59771406) has the molecular formula C23H29ClO5S and a molecular weight of 453.00 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[2-[(4-tert-butylphenyl)methyl]-4-chlorophenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[2-[(4-tert-butylphenyl)methyl]-4-chlorophenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol
PubChem CID59771406
Molecular FormulaC23H29ClO5S
Molecular Weight453.00 g/mol
Exact Mass452.14
IUPAC Name(2R,3R,4S,5S,6R)-2-[2-[(4-tert-butylphenyl)methyl]-4-chlorophenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol
SMILESCC(C)(C)c1ccc(Cc2cc(Cl)ccc2O[C@@H]2S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C23H29ClO5S/c1-23(2,3)15-6-4-13(5-7-15)10-14-11-16(24)8-9-17(14)29-22-21(28)20(27)19(26)18(12-25)30-22/h4-9,11,18-22,25-28H,10,12H2,1-3H3/t18-,19-,20+,21-,22-/m1/s1
InChIKeyNWIUYDCYBIWOFV-QMCAAQAGSA-N
XLogP3.12
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.00
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-chloro-2-[(4-nitrophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol
CID 23072754
(2S,3R,4S,5S,6S)-2-[4-chloro-2-[(2,4-difluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol
CID 69201871
(2R,3R,4S,5S,6R)-2-[2-[(4-ethoxyphenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol
CID 10046936
2-[2-[(4-cyclopropylphenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol
CID 23072807
(2S,3R,4S,5S,6S)-2-[2-[(4-cyclopropylphenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol
CID 69199698
4-[[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyphenyl]methyl]benzamide
CID 59771444
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[4-[(4-methoxyphenyl)methyl]-3-pyridinyl]oxy]thiane-3,4,5-triol
CID 58696057
(2R,3R,4S,5S,6R)-2-[[3-[(4-ethylphenyl)methyl]-2-pyridinyl]oxy]-6-(hydroxymethyl)thiane-3,4,5-triol
CID 58696035
[4-[[4-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyphenyl]methyl]phenyl]urea
CID 42605877
N-[5-[(4-ethylphenyl)methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-2-pyridinyl]acetamide
CID 11293816
2-[(4-tert-butylphenyl)methoxy]-5-chloroaniline
CID 28521783
4-chloro-2-[(5-chloro-2-methoxyphenyl)methyl]-1-methoxybenzene
CID 626547

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[2-[(4-tert-butylphenyl)methyl]-4-chlorophenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[2-[(4-tert-butylphenyl)methyl]-4-chlorophenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol (CID 59771406) is (2R,3R,4S,5S,6R)-2-[2-[(4-tert-butylphenyl)methyl]-4-chlorophenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[2-[(4-tert-butylphenyl)methyl]-4-chlorophenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[2-[(4-tert-butylphenyl)methyl]-4-chlorophenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol is CC(C)(C)c1ccc(Cc2cc(Cl)ccc2O[C@@H]2S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[2-[(4-tert-butylphenyl)methyl]-4-chlorophenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol?
The InChIKey is NWIUYDCYBIWOFV-QMCAAQAGSA-N. The full InChI is InChI=1S/C23H29ClO5S/c1-23(2,3)15-6-4-13(5-7-15)10-14-11-16(24)8-9-17(14)29-22-21(28)20(27)19(26)18(12-25)30-22/h4-9,11,18-22,25-28H,10,12H2,1-3H3/t18-,19-,20+,21-,22-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[2-[(4-tert-butylphenyl)methyl]-4-chlorophenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[2-[(4-tert-butylphenyl)methyl]-4-chlorophenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol has a molecular weight of 453.00 g/mol, XLogP of 3.12, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[2-[(4-tert-butylphenyl)methyl]-4-chlorophenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol is sourced from PubChem (CID 59771406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).