(2S,3R,4S,5S,6R)-2-(5-hydroxy-4-methoxyphenanthren-2-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C21H22O8 — CID 73212402

IUPAC(2S,3R,4S,5S,6R)-2-(5-hydroxy-4-methoxyphenanthren-2-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2ccc3cccc(O)c3c12
InChIInChI=1S/C21H22O8/c1-27-14-8-12(28-21-20(26)19(25)18(24)15(9-22)29-21)7-11-6-5-10-3-2-4-13(23)16(10)17(11)14/h2-8,15,18-26H,9H2,1H3/t15-,18-,19+,20-,21-/m1/s1
InChIKeyYLTGYUHWCZSXHG-CMWLGVBASA-N
MW402.40 g/mol
LogP0.89
Rot. Bonds4

About (2S,3R,4S,5S,6R)-2-(5-hydroxy-4-methoxyphenanthren-2-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-(5-hydroxy-4-methoxyphenanthren-2-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 73212402) has the molecular formula C21H22O8 and a molecular weight of 402.40 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-(5-hydroxy-4-methoxyphenanthren-2-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-(5-hydroxy-4-methoxyphenanthren-2-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID73212402
Molecular FormulaC21H22O8
Molecular Weight402.40 g/mol
Exact Mass402.13
IUPAC Name(2S,3R,4S,5S,6R)-2-(5-hydroxy-4-methoxyphenanthren-2-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2ccc3cccc(O)c3c12
InChIInChI=1S/C21H22O8/c1-27-14-8-12(28-21-20(26)19(25)18(24)15(9-22)29-21)7-11-6-5-10-3-2-4-13(23)16(10)17(11)14/h2-8,15,18-26H,9H2,1H3/t15-,18-,19+,20-,21-/m1/s1
InChIKeyYLTGYUHWCZSXHG-CMWLGVBASA-N
XLogP0.89
TPSA128.84 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 50.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-(5-hydroxy-4-methoxyphenanthren-2-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-(5-hydroxy-4-methoxyphenanthren-2-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 73212402) is (2S,3R,4S,5S,6R)-2-(5-hydroxy-4-methoxyphenanthren-2-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-(5-hydroxy-4-methoxyphenanthren-2-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-(5-hydroxy-4-methoxyphenanthren-2-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol is COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2ccc3cccc(O)c3c12.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-(5-hydroxy-4-methoxyphenanthren-2-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is YLTGYUHWCZSXHG-CMWLGVBASA-N. The full InChI is InChI=1S/C21H22O8/c1-27-14-8-12(28-21-20(26)19(25)18(24)15(9-22)29-21)7-11-6-5-10-3-2-4-13(23)16(10)17(11)14/h2-8,15,18-26H,9H2,1H3/t15-,18-,19+,20-,21-/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-(5-hydroxy-4-methoxyphenanthren-2-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-(5-hydroxy-4-methoxyphenanthren-2-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 402.40 g/mol, XLogP of 0.89, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-(5-hydroxy-4-methoxyphenanthren-2-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 73212402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).