(2S,3R,4S,5S,6R)-2-(4-hydroxy-2-methoxyphenoxy)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol

C18H26O12 — CID 44606077

IUPAC(2S,3R,4S,5S,6R)-2-(4-hydroxy-2-methoxyphenoxy)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
SMILESCOc1cc(O)ccc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H26O12/c1-26-10-4-7(19)2-3-9(10)29-18-16(25)14(23)13(22)11(30-18)6-28-17-15(24)12(21)8(20)5-27-17/h2-4,8,11-25H,5-6H2,1H3/t8-,11-,12+,13-,14+,15-,16-,17+,18-/m1/s1
InChIKeyOKPPXQRFPBRCGR-LRVDSYOPSA-N
MW434.39 g/mol
LogP-2.96
Rot. Bonds6

About (2S,3R,4S,5S,6R)-2-(4-hydroxy-2-methoxyphenoxy)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-(4-hydroxy-2-methoxyphenoxy)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol (PubChem CID 44606077) has the molecular formula C18H26O12 and a molecular weight of 434.39 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-(4-hydroxy-2-methoxyphenoxy)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-(4-hydroxy-2-methoxyphenoxy)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
PubChem CID44606077
Molecular FormulaC18H26O12
Molecular Weight434.39 g/mol
Exact Mass434.14
IUPAC Name(2S,3R,4S,5S,6R)-2-(4-hydroxy-2-methoxyphenoxy)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
SMILESCOc1cc(O)ccc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H26O12/c1-26-10-4-7(19)2-3-9(10)29-18-16(25)14(23)13(22)11(30-18)6-28-17-15(24)12(21)8(20)5-27-17/h2-4,8,11-25H,5-6H2,1H3/t8-,11-,12+,13-,14+,15-,16-,17+,18-/m1/s1
InChIKeyOKPPXQRFPBRCGR-LRVDSYOPSA-N
XLogP-2.96
TPSA187.76 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500434.39
LogP ≤ 5-2.96
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze (2S,3R,4S,5S,6R)-2-(4-hydroxy-2-methoxyphenoxy)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-(4-hydroxy-2-methoxyphenoxy)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-(4-hydroxy-2-methoxyphenoxy)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol (CID 44606077) is (2S,3R,4S,5S,6R)-2-(4-hydroxy-2-methoxyphenoxy)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-(4-hydroxy-2-methoxyphenoxy)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-(4-hydroxy-2-methoxyphenoxy)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol is COc1cc(O)ccc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-(4-hydroxy-2-methoxyphenoxy)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol?
The InChIKey is OKPPXQRFPBRCGR-LRVDSYOPSA-N. The full InChI is InChI=1S/C18H26O12/c1-26-10-4-7(19)2-3-9(10)29-18-16(25)14(23)13(22)11(30-18)6-28-17-15(24)12(21)8(20)5-27-17/h2-4,8,11-25H,5-6H2,1H3/t8-,11-,12+,13-,14+,15-,16-,17+,18-/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-(4-hydroxy-2-methoxyphenoxy)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-(4-hydroxy-2-methoxyphenoxy)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol has a molecular weight of 434.39 g/mol, XLogP of -2.96, 6 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-(4-hydroxy-2-methoxyphenoxy)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol is sourced from PubChem (CID 44606077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).