(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(cyclopropyloxymethyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C23H27ClO6 — CID 25197185

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(cyclopropyloxymethyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(COC4CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H27ClO6/c24-18-8-5-15(23-22(28)21(27)20(26)19(11-25)30-23)10-16(18)9-13-1-3-14(4-2-13)12-29-17-6-7-17/h1-5,8,10,17,19-23,25-28H,6-7,9,11-12H2/t19-,20-,21+,22-,23+/m1/s1
InChIKeyJOQBUHVGWJZKND-ZQGJOIPISA-N
MW434.92 g/mol
LogP2.12
Rot. Bonds7

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

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(cyclopropyloxymethyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 25197185) has the molecular formula C23H27ClO6 and a molecular weight of 434.92 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(cyclopropyloxymethyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(cyclopropyloxymethyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID25197185
Molecular FormulaC23H27ClO6
Molecular Weight434.92 g/mol
Exact Mass434.15
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(cyclopropyloxymethyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(COC4CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H27ClO6/c24-18-8-5-15(23-22(28)21(27)20(26)19(11-25)30-23)10-16(18)9-13-1-3-14(4-2-13)12-29-17-6-7-17/h1-5,8,10,17,19-23,25-28H,6-7,9,11-12H2/t19-,20-,21+,22-,23+/m1/s1
InChIKeyJOQBUHVGWJZKND-ZQGJOIPISA-N
XLogP2.12
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.92
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(cyclopropyloxymethyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(cyclopropyloxymethyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 25197185) is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(cyclopropyloxymethyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(cyclopropyloxymethyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(cyclopropyloxymethyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(COC4CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(cyclopropyloxymethyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is JOQBUHVGWJZKND-ZQGJOIPISA-N. The full InChI is InChI=1S/C23H27ClO6/c24-18-8-5-15(23-22(28)21(27)20(26)19(11-25)30-23)10-16(18)9-13-1-3-14(4-2-13)12-29-17-6-7-17/h1-5,8,10,17,19-23,25-28H,6-7,9,11-12H2/t19-,20-,21+,22-,23+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(cyclopropyloxymethyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(cyclopropyloxymethyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 434.92 g/mol, XLogP of 2.12, 7 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-(cyclopropyloxymethyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 25197185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).