(2S,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methoxyphenyl)methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol

C20H30O12 — CID 71718489

IUPAC(2S,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methoxyphenyl)methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
SMILESCOc1ccc(CO[C@@H]2O[C@@H](CO[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C20H30O12/c1-28-10-4-2-9(3-5-10)7-29-19-18(27)16(25)14(23)12(32-19)8-30-20-17(26)15(24)13(22)11(6-21)31-20/h2-5,11-27H,6-8H2,1H3/t11-,12-,13+,14+,15-,16-,17-,18-,19+,20+/m0/s1
InChIKeyUYEVXLLXYPQHAG-UEIGSNQUSA-N
MW462.45 g/mol
LogP-3.16
Rot. Bonds8

About (2S,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methoxyphenyl)methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol

(2S,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methoxyphenyl)methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol (PubChem CID 71718489) has the molecular formula C20H30O12 and a molecular weight of 462.45 g/mol. Its IUPAC name is (2S,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methoxyphenyl)methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methoxyphenyl)methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
PubChem CID71718489
Molecular FormulaC20H30O12
Molecular Weight462.45 g/mol
Exact Mass462.17
IUPAC Name(2S,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methoxyphenyl)methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
SMILESCOc1ccc(CO[C@@H]2O[C@@H](CO[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C20H30O12/c1-28-10-4-2-9(3-5-10)7-29-19-18(27)16(25)14(23)12(32-19)8-30-20-17(26)15(24)13(22)11(6-21)31-20/h2-5,11-27H,6-8H2,1H3/t11-,12-,13+,14+,15-,16-,17-,18-,19+,20+/m0/s1
InChIKeyUYEVXLLXYPQHAG-UEIGSNQUSA-N
XLogP-3.16
TPSA187.76 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500462.45
LogP ≤ 5-3.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze (2S,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methoxyphenyl)methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methoxyphenyl)methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol?
The IUPAC name of (2S,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methoxyphenyl)methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol (CID 71718489) is (2S,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methoxyphenyl)methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methoxyphenyl)methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methoxyphenyl)methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol is COc1ccc(CO[C@@H]2O[C@@H](CO[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)cc1.
What is the InChIKey of (2S,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methoxyphenyl)methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol?
The InChIKey is UYEVXLLXYPQHAG-UEIGSNQUSA-N. The full InChI is InChI=1S/C20H30O12/c1-28-10-4-2-9(3-5-10)7-29-19-18(27)16(25)14(23)12(32-19)8-30-20-17(26)15(24)13(22)11(6-21)31-20/h2-5,11-27H,6-8H2,1H3/t11-,12-,13+,14+,15-,16-,17-,18-,19+,20+/m0/s1.
What are the key properties of (2S,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methoxyphenyl)methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol?
(2S,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methoxyphenyl)methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol has a molecular weight of 462.45 g/mol, XLogP of -3.16, 8 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methoxyphenyl)methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol is sourced from PubChem (CID 71718489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).