(2R,3R,4S,5R)-2-(hydroxymethyl)-6-pyren-1-yloxyoxane-3,4,5-triol

C22H20O6 — CID 123804366

IUPAC(2R,3R,4S,5R)-2-(hydroxymethyl)-6-pyren-1-yloxyoxane-3,4,5-triol
SMILESOC[C@H]1OC(Oc2ccc3ccc4cccc5ccc2c3c45)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H20O6/c23-10-16-19(24)20(25)21(26)22(28-16)27-15-9-7-13-5-4-11-2-1-3-12-6-8-14(15)18(13)17(11)12/h1-9,16,19-26H,10H2/t16-,19+,20+,21-,22?/m1/s1
InChIKeyIVDHRIULYZCJBR-GAAHOAFPSA-N
MW380.40 g/mol
LogP1.76
Rot. Bonds3

About (2R,3R,4S,5R)-2-(hydroxymethyl)-6-pyren-1-yloxyoxane-3,4,5-triol

(2R,3R,4S,5R)-2-(hydroxymethyl)-6-pyren-1-yloxyoxane-3,4,5-triol (PubChem CID 123804366) has the molecular formula C22H20O6 and a molecular weight of 380.40 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(hydroxymethyl)-6-pyren-1-yloxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(hydroxymethyl)-6-pyren-1-yloxyoxane-3,4,5-triol
PubChem CID123804366
Molecular FormulaC22H20O6
Molecular Weight380.40 g/mol
Exact Mass380.13
IUPAC Name(2R,3R,4S,5R)-2-(hydroxymethyl)-6-pyren-1-yloxyoxane-3,4,5-triol
SMILESOC[C@H]1OC(Oc2ccc3ccc4cccc5ccc2c3c45)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H20O6/c23-10-16-19(24)20(25)21(26)22(28-16)27-15-9-7-13-5-4-11-2-1-3-12-6-8-14(15)18(13)17(11)12/h1-9,16,19-26H,10H2/t16-,19+,20+,21-,22?/m1/s1
InChIKeyIVDHRIULYZCJBR-GAAHOAFPSA-N
XLogP1.76
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(hydroxymethyl)-6-naphthalen-1-yloxyoxane-3,4,5-triol
CID 161416255
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(6-nitropyren-1-yl)oxyoxane-3,4,5-triol
CID 71430889
(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
2-(4,8-dihydroxynaphthalen-1-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78190001
2-(hydroxymethyl)-6-(3-hydroxynaphthalen-2-yl)oxyoxane-3,4,5-triol
CID 19078670
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-naphthalen-2-yloxyoxane-3,4,5-triol
CID 2724405
(2S,3S,4R,5S,6S)-2-(hydroxymethyl)-6-naphthalen-2-yloxyoxane-3,4,5-triol
CID 7099542
2-(3,8-dimethylnaphthalen-2-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22297221
(3S,4S,5S,6R)-2-(2-aminophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 68735810
4-pyren-1-yl-N-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]butanamide
CID 101118584
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(8-hydroxyquinolin-7-yl)oxyoxane-3,4,5-triol
CID 172624132
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 70179974

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(hydroxymethyl)-6-pyren-1-yloxyoxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R)-2-(hydroxymethyl)-6-pyren-1-yloxyoxane-3,4,5-triol (CID 123804366) is (2R,3R,4S,5R)-2-(hydroxymethyl)-6-pyren-1-yloxyoxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(hydroxymethyl)-6-pyren-1-yloxyoxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R)-2-(hydroxymethyl)-6-pyren-1-yloxyoxane-3,4,5-triol is OC[C@H]1OC(Oc2ccc3ccc4cccc5ccc2c3c45)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(hydroxymethyl)-6-pyren-1-yloxyoxane-3,4,5-triol?
The InChIKey is IVDHRIULYZCJBR-GAAHOAFPSA-N. The full InChI is InChI=1S/C22H20O6/c23-10-16-19(24)20(25)21(26)22(28-16)27-15-9-7-13-5-4-11-2-1-3-12-6-8-14(15)18(13)17(11)12/h1-9,16,19-26H,10H2/t16-,19+,20+,21-,22?/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(hydroxymethyl)-6-pyren-1-yloxyoxane-3,4,5-triol?
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-pyren-1-yloxyoxane-3,4,5-triol has a molecular weight of 380.40 g/mol, XLogP of 1.76, 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)-2-(hydroxymethyl)-6-pyren-1-yloxyoxane-3,4,5-triol is sourced from PubChem (CID 123804366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).