(6S,8aR)-6-methoxy-2-phenyl-8-(2-pyridin-2-ylethyl)-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-7,8-diol

C21H25NO6 — CID 166447506

IUPAC(6S,8aR)-6-methoxy-2-phenyl-8-(2-pyridin-2-ylethyl)-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-7,8-diol
SMILESCO[C@H]1OC2COC(c3ccccc3)O[C@H]2C(O)(CCc2ccccn2)C1O
InChIInChI=1S/C21H25NO6/c1-25-20-17(23)21(24,11-10-15-9-5-6-12-22-15)18-16(27-20)13-26-19(28-18)14-7-3-2-4-8-14/h2-9,12,16-20,23-24H,10-11,13H2,1H3/t16?,17?,18-,19?,20+,21?/m1/s1
InChIKeyIHBGXVUIIOCSJW-XAQWRLLASA-N
MW387.43 g/mol
LogP1.59
Rot. Bonds5

About (6S,8aR)-6-methoxy-2-phenyl-8-(2-pyridin-2-ylethyl)-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-7,8-diol

(6S,8aR)-6-methoxy-2-phenyl-8-(2-pyridin-2-ylethyl)-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-7,8-diol (PubChem CID 166447506) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is (6S,8aR)-6-methoxy-2-phenyl-8-(2-pyridin-2-ylethyl)-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-7,8-diol.

Molecular Properties

Compound Name(6S,8aR)-6-methoxy-2-phenyl-8-(2-pyridin-2-ylethyl)-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-7,8-diol
PubChem CID166447506
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC Name(6S,8aR)-6-methoxy-2-phenyl-8-(2-pyridin-2-ylethyl)-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-7,8-diol
SMILESCO[C@H]1OC2COC(c3ccccc3)O[C@H]2C(O)(CCc2ccccn2)C1O
InChIInChI=1S/C21H25NO6/c1-25-20-17(23)21(24,11-10-15-9-5-6-12-22-15)18-16(27-20)13-26-19(28-18)14-7-3-2-4-8-14/h2-9,12,16-20,23-24H,10-11,13H2,1H3/t16?,17?,18-,19?,20+,21?/m1/s1
InChIKeyIHBGXVUIIOCSJW-XAQWRLLASA-N
XLogP1.59
TPSA90.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (6S,8aR)-6-methoxy-2-phenyl-8-(2-pyridin-2-ylethyl)-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-7,8-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,8aR)-6-methoxy-2-phenyl-8-(2-pyridin-2-ylethyl)-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-7,8-diol?
The IUPAC name of (6S,8aR)-6-methoxy-2-phenyl-8-(2-pyridin-2-ylethyl)-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-7,8-diol (CID 166447506) is (6S,8aR)-6-methoxy-2-phenyl-8-(2-pyridin-2-ylethyl)-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-7,8-diol.
What is the SMILES notation for (6S,8aR)-6-methoxy-2-phenyl-8-(2-pyridin-2-ylethyl)-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-7,8-diol?
The canonical SMILES for (6S,8aR)-6-methoxy-2-phenyl-8-(2-pyridin-2-ylethyl)-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-7,8-diol is CO[C@H]1OC2COC(c3ccccc3)O[C@H]2C(O)(CCc2ccccn2)C1O.
What is the InChIKey of (6S,8aR)-6-methoxy-2-phenyl-8-(2-pyridin-2-ylethyl)-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-7,8-diol?
The InChIKey is IHBGXVUIIOCSJW-XAQWRLLASA-N. The full InChI is InChI=1S/C21H25NO6/c1-25-20-17(23)21(24,11-10-15-9-5-6-12-22-15)18-16(27-20)13-26-19(28-18)14-7-3-2-4-8-14/h2-9,12,16-20,23-24H,10-11,13H2,1H3/t16?,17?,18-,19?,20+,21?/m1/s1.
What are the key properties of (6S,8aR)-6-methoxy-2-phenyl-8-(2-pyridin-2-ylethyl)-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-7,8-diol?
(6S,8aR)-6-methoxy-2-phenyl-8-(2-pyridin-2-ylethyl)-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-7,8-diol has a molecular weight of 387.43 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8aR)-6-methoxy-2-phenyl-8-(2-pyridin-2-ylethyl)-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-7,8-diol is sourced from PubChem (CID 166447506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).