(3S,4R,5R)-2-[4-(1,3-benzodioxol-5-yl)naphthalen-1-yl]oxyoxane-3,4,5-triol

C22H20O7 — CID 139488858

IUPAC(3S,4R,5R)-2-[4-(1,3-benzodioxol-5-yl)naphthalen-1-yl]oxyoxane-3,4,5-triol
SMILESO[C@@H]1[C@H](O)COC(Oc2ccc(-c3ccc4c(c3)OCO4)c3ccccc23)[C@H]1O
InChIInChI=1S/C22H20O7/c23-16-10-26-22(21(25)20(16)24)29-17-8-6-13(14-3-1-2-4-15(14)17)12-5-7-18-19(9-12)28-11-27-18/h1-9,16,20-25H,10-11H2/t16-,20-,21+,22?/m1/s1
InChIKeyKNZDALHHQVSXEU-XQXKEMQCSA-N
MW396.40 g/mol
LogP2.05
Rot. Bonds3

About (3S,4R,5R)-2-[4-(1,3-benzodioxol-5-yl)naphthalen-1-yl]oxyoxane-3,4,5-triol

(3S,4R,5R)-2-[4-(1,3-benzodioxol-5-yl)naphthalen-1-yl]oxyoxane-3,4,5-triol (PubChem CID 139488858) has the molecular formula C22H20O7 and a molecular weight of 396.40 g/mol. Its IUPAC name is (3S,4R,5R)-2-[4-(1,3-benzodioxol-5-yl)naphthalen-1-yl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(3S,4R,5R)-2-[4-(1,3-benzodioxol-5-yl)naphthalen-1-yl]oxyoxane-3,4,5-triol
PubChem CID139488858
Molecular FormulaC22H20O7
Molecular Weight396.40 g/mol
Exact Mass396.12
IUPAC Name(3S,4R,5R)-2-[4-(1,3-benzodioxol-5-yl)naphthalen-1-yl]oxyoxane-3,4,5-triol
SMILESO[C@@H]1[C@H](O)COC(Oc2ccc(-c3ccc4c(c3)OCO4)c3ccccc23)[C@H]1O
InChIInChI=1S/C22H20O7/c23-16-10-26-22(21(25)20(16)24)29-17-8-6-13(14-3-1-2-4-15(14)17)12-5-7-18-19(9-12)28-11-27-18/h1-9,16,20-25H,10-11H2/t16-,20-,21+,22?/m1/s1
InChIKeyKNZDALHHQVSXEU-XQXKEMQCSA-N
XLogP2.05
TPSA97.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-[4-(1,3-benzodioxol-5-yl)naphthalen-1-yl]oxyoxane-3,4,5-triol?
The IUPAC name of (3S,4R,5R)-2-[4-(1,3-benzodioxol-5-yl)naphthalen-1-yl]oxyoxane-3,4,5-triol (CID 139488858) is (3S,4R,5R)-2-[4-(1,3-benzodioxol-5-yl)naphthalen-1-yl]oxyoxane-3,4,5-triol.
What is the SMILES notation for (3S,4R,5R)-2-[4-(1,3-benzodioxol-5-yl)naphthalen-1-yl]oxyoxane-3,4,5-triol?
The canonical SMILES for (3S,4R,5R)-2-[4-(1,3-benzodioxol-5-yl)naphthalen-1-yl]oxyoxane-3,4,5-triol is O[C@@H]1[C@H](O)COC(Oc2ccc(-c3ccc4c(c3)OCO4)c3ccccc23)[C@H]1O.
What is the InChIKey of (3S,4R,5R)-2-[4-(1,3-benzodioxol-5-yl)naphthalen-1-yl]oxyoxane-3,4,5-triol?
The InChIKey is KNZDALHHQVSXEU-XQXKEMQCSA-N. The full InChI is InChI=1S/C22H20O7/c23-16-10-26-22(21(25)20(16)24)29-17-8-6-13(14-3-1-2-4-15(14)17)12-5-7-18-19(9-12)28-11-27-18/h1-9,16,20-25H,10-11H2/t16-,20-,21+,22?/m1/s1.
What are the key properties of (3S,4R,5R)-2-[4-(1,3-benzodioxol-5-yl)naphthalen-1-yl]oxyoxane-3,4,5-triol?
(3S,4R,5R)-2-[4-(1,3-benzodioxol-5-yl)naphthalen-1-yl]oxyoxane-3,4,5-triol has a molecular weight of 396.40 g/mol, XLogP of 2.05, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-2-[4-(1,3-benzodioxol-5-yl)naphthalen-1-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 139488858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).