(2R,3R,4S,5R,6R)-3-anthracen-1-yloxy-6-(hydroxymethyl)oxane-2,4,5-triol

C20H20O6 — CID 87681257

IUPAC(2R,3R,4S,5R,6R)-3-anthracen-1-yloxy-6-(hydroxymethyl)oxane-2,4,5-triol
SMILESOC[C@H]1O[C@@H](O)[C@H](Oc2cccc3cc4ccccc4cc23)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H20O6/c21-10-16-17(22)18(23)19(20(24)26-16)25-15-7-3-6-13-8-11-4-1-2-5-12(11)9-14(13)15/h1-9,16-24H,10H2/t16-,17+,18+,19-,20-/m1/s1
InChIKeyBVPSYXHYNQWBPI-LCWAXJCOSA-N
MW356.37 g/mol
LogP1.17
Rot. Bonds3

About (2R,3R,4S,5R,6R)-3-anthracen-1-yloxy-6-(hydroxymethyl)oxane-2,4,5-triol

(2R,3R,4S,5R,6R)-3-anthracen-1-yloxy-6-(hydroxymethyl)oxane-2,4,5-triol (PubChem CID 87681257) has the molecular formula C20H20O6 and a molecular weight of 356.37 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-3-anthracen-1-yloxy-6-(hydroxymethyl)oxane-2,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-3-anthracen-1-yloxy-6-(hydroxymethyl)oxane-2,4,5-triol
PubChem CID87681257
Molecular FormulaC20H20O6
Molecular Weight356.37 g/mol
Exact Mass356.13
IUPAC Name(2R,3R,4S,5R,6R)-3-anthracen-1-yloxy-6-(hydroxymethyl)oxane-2,4,5-triol
SMILESOC[C@H]1O[C@@H](O)[C@H](Oc2cccc3cc4ccccc4cc23)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H20O6/c21-10-16-17(22)18(23)19(20(24)26-16)25-15-7-3-6-13-8-11-4-1-2-5-12(11)9-14(13)15/h1-9,16-24H,10H2/t16-,17+,18+,19-,20-/m1/s1
InChIKeyBVPSYXHYNQWBPI-LCWAXJCOSA-N
XLogP1.17
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-(3-hydroxynaphthalen-2-yl)oxyoxane-2,4,5-triol
CID 67748326
(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3-(2-hydroxyphenoxy)oxane-2,4,5-triol
CID 67748323
(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;pentaphene
CID 159584072
(2R,3R,4S,5R,6R)-3-(2-aminophenoxy)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 67177615
2-(hydroxymethyl)-6-naphthalen-1-yloxyoxane-3,4,5-triol
CID 161416255
(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3-(2-methoxynaphthalen-1-yl)oxyoxane-2,4,5-triol
CID 67827682
(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-(3-methylphenoxy)oxane-2,4,5-triol
CID 21128476
(2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3-(4-phenylphenoxy)oxane-2,4,5-triol
CID 71077860
(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;naphthalene
CID 68554455
(2R,3S,4S,5R)-2,5-di(anthracen-1-yloxy)oxane-3,4-diol
CID 91407822
(2S,3R,5S)-6-(hydroxymethyl)-3-(7-methoxyquinolin-4-yl)oxyoxane-2,4,5-triol
CID 23728763
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-3-anthracen-1-yloxy-6-(hydroxymethyl)oxane-2,4,5-triol?
The IUPAC name of (2R,3R,4S,5R,6R)-3-anthracen-1-yloxy-6-(hydroxymethyl)oxane-2,4,5-triol (CID 87681257) is (2R,3R,4S,5R,6R)-3-anthracen-1-yloxy-6-(hydroxymethyl)oxane-2,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-3-anthracen-1-yloxy-6-(hydroxymethyl)oxane-2,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R,6R)-3-anthracen-1-yloxy-6-(hydroxymethyl)oxane-2,4,5-triol is OC[C@H]1O[C@@H](O)[C@H](Oc2cccc3cc4ccccc4cc23)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6R)-3-anthracen-1-yloxy-6-(hydroxymethyl)oxane-2,4,5-triol?
The InChIKey is BVPSYXHYNQWBPI-LCWAXJCOSA-N. The full InChI is InChI=1S/C20H20O6/c21-10-16-17(22)18(23)19(20(24)26-16)25-15-7-3-6-13-8-11-4-1-2-5-12(11)9-14(13)15/h1-9,16-24H,10H2/t16-,17+,18+,19-,20-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-3-anthracen-1-yloxy-6-(hydroxymethyl)oxane-2,4,5-triol?
(2R,3R,4S,5R,6R)-3-anthracen-1-yloxy-6-(hydroxymethyl)oxane-2,4,5-triol has a molecular weight of 356.37 g/mol, XLogP of 1.17, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-3-anthracen-1-yloxy-6-(hydroxymethyl)oxane-2,4,5-triol is sourced from PubChem (CID 87681257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).