(4aR,6S,7R,8R,8aS)-2-phenyl-6-quinolin-6-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol

C22H21NO5 — CID 166449656

IUPAC(4aR,6S,7R,8R,8aS)-2-phenyl-6-quinolin-6-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
SMILESO[C@@H]1[C@@H](O)[C@H](c2ccc3ncccc3c2)O[C@@H]2COC(c3ccccc3)O[C@@H]12
InChIInChI=1S/C22H21NO5/c24-18-19(25)21-17(12-26-22(28-21)13-5-2-1-3-6-13)27-20(18)15-8-9-16-14(11-15)7-4-10-23-16/h1-11,17-22,24-25H,12H2/t17-,18-,19-,20+,21-,22?/m1/s1
InChIKeyPHISRDJFWGFKKO-VAIYXKLGSA-N
MW379.41 g/mol
LogP2.51
Rot. Bonds2

About (4aR,6S,7R,8R,8aS)-2-phenyl-6-quinolin-6-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol

(4aR,6S,7R,8R,8aS)-2-phenyl-6-quinolin-6-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (PubChem CID 166449656) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is (4aR,6S,7R,8R,8aS)-2-phenyl-6-quinolin-6-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol.

Molecular Properties

Compound Name(4aR,6S,7R,8R,8aS)-2-phenyl-6-quinolin-6-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
PubChem CID166449656
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Name(4aR,6S,7R,8R,8aS)-2-phenyl-6-quinolin-6-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
SMILESO[C@@H]1[C@@H](O)[C@H](c2ccc3ncccc3c2)O[C@@H]2COC(c3ccccc3)O[C@@H]12
InChIInChI=1S/C22H21NO5/c24-18-19(25)21-17(12-26-22(28-21)13-5-2-1-3-6-13)27-20(18)15-8-9-16-14(11-15)7-4-10-23-16/h1-11,17-22,24-25H,12H2/t17-,18-,19-,20+,21-,22?/m1/s1
InChIKeyPHISRDJFWGFKKO-VAIYXKLGSA-N
XLogP2.51
TPSA81.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4aR,6S,7R,8R,8aS)-2-phenyl-6-quinolin-6-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6S,7R,8R,8aS)-2-phenyl-6-quinolin-6-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The IUPAC name of (4aR,6S,7R,8R,8aS)-2-phenyl-6-quinolin-6-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (CID 166449656) is (4aR,6S,7R,8R,8aS)-2-phenyl-6-quinolin-6-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol.
What is the SMILES notation for (4aR,6S,7R,8R,8aS)-2-phenyl-6-quinolin-6-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The canonical SMILES for (4aR,6S,7R,8R,8aS)-2-phenyl-6-quinolin-6-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol is O[C@@H]1[C@@H](O)[C@H](c2ccc3ncccc3c2)O[C@@H]2COC(c3ccccc3)O[C@@H]12.
What is the InChIKey of (4aR,6S,7R,8R,8aS)-2-phenyl-6-quinolin-6-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The InChIKey is PHISRDJFWGFKKO-VAIYXKLGSA-N. The full InChI is InChI=1S/C22H21NO5/c24-18-19(25)21-17(12-26-22(28-21)13-5-2-1-3-6-13)27-20(18)15-8-9-16-14(11-15)7-4-10-23-16/h1-11,17-22,24-25H,12H2/t17-,18-,19-,20+,21-,22?/m1/s1.
What are the key properties of (4aR,6S,7R,8R,8aS)-2-phenyl-6-quinolin-6-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
(4aR,6S,7R,8R,8aS)-2-phenyl-6-quinolin-6-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol has a molecular weight of 379.41 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,7R,8R,8aS)-2-phenyl-6-quinolin-6-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol is sourced from PubChem (CID 166449656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).