(2R,4aR,6S,7S,8R,8aR)-6-benzyl-7,8-diethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

C24H30O5 — CID 15954358

IUPAC(2R,4aR,6S,7S,8R,8aR)-6-benzyl-7,8-diethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCCO[C@@H]1[C@@H](OCC)[C@H](Cc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]12
InChIInChI=1S/C24H30O5/c1-3-25-21-19(15-17-11-7-5-8-12-17)28-20-16-27-24(18-13-9-6-10-14-18)29-22(20)23(21)26-4-2/h5-14,19-24H,3-4,15-16H2,1-2H3/t19-,20+,21-,22+,23+,24+/m0/s1
InChIKeyZYIZIZHKFCBWPW-KRQQGRSYSA-N
MW398.50 g/mol
LogP3.92
Rot. Bonds7

About (2R,4aR,6S,7S,8R,8aR)-6-benzyl-7,8-diethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

(2R,4aR,6S,7S,8R,8aR)-6-benzyl-7,8-diethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 15954358) has the molecular formula C24H30O5 and a molecular weight of 398.50 g/mol. Its IUPAC name is (2R,4aR,6S,7S,8R,8aR)-6-benzyl-7,8-diethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

Compound Name(2R,4aR,6S,7S,8R,8aR)-6-benzyl-7,8-diethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
PubChem CID15954358
Molecular FormulaC24H30O5
Molecular Weight398.50 g/mol
Exact Mass398.21
IUPAC Name(2R,4aR,6S,7S,8R,8aR)-6-benzyl-7,8-diethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCCO[C@@H]1[C@@H](OCC)[C@H](Cc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]12
InChIInChI=1S/C24H30O5/c1-3-25-21-19(15-17-11-7-5-8-12-17)28-20-16-27-24(18-13-9-6-10-14-18)29-22(20)23(21)26-4-2/h5-14,19-24H,3-4,15-16H2,1-2H3/t19-,20+,21-,22+,23+,24+/m0/s1
InChIKeyZYIZIZHKFCBWPW-KRQQGRSYSA-N
XLogP3.92
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4aR,6S,7S,8R,8aR)-6-benzyl-7,8-diethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The IUPAC name of (2R,4aR,6S,7S,8R,8aR)-6-benzyl-7,8-diethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 15954358) is (2R,4aR,6S,7S,8R,8aR)-6-benzyl-7,8-diethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.
What is the SMILES notation for (2R,4aR,6S,7S,8R,8aR)-6-benzyl-7,8-diethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The canonical SMILES for (2R,4aR,6S,7S,8R,8aR)-6-benzyl-7,8-diethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is CCO[C@@H]1[C@@H](OCC)[C@H](Cc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]12.
What is the InChIKey of (2R,4aR,6S,7S,8R,8aR)-6-benzyl-7,8-diethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The InChIKey is ZYIZIZHKFCBWPW-KRQQGRSYSA-N. The full InChI is InChI=1S/C24H30O5/c1-3-25-21-19(15-17-11-7-5-8-12-17)28-20-16-27-24(18-13-9-6-10-14-18)29-22(20)23(21)26-4-2/h5-14,19-24H,3-4,15-16H2,1-2H3/t19-,20+,21-,22+,23+,24+/m0/s1.
What are the key properties of (2R,4aR,6S,7S,8R,8aR)-6-benzyl-7,8-diethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
(2R,4aR,6S,7S,8R,8aR)-6-benzyl-7,8-diethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 398.50 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,6S,7S,8R,8aR)-6-benzyl-7,8-diethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 15954358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).