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

C27H28O5 — CID 15954369

IUPAC(2R,4aR,6S,7S,8R,8aR)-7,8-dimethoxy-6-phenyl-2-(4-phenylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCO[C@@H]1[C@@H](OC)[C@H](c2ccccc2)O[C@@H]2CO[C@@H](c3ccc(-c4ccccc4)cc3)O[C@@H]12
InChIInChI=1S/C27H28O5/c1-28-25-23(20-11-7-4-8-12-20)31-22-17-30-27(32-24(22)26(25)29-2)21-15-13-19(14-16-21)18-9-5-3-6-10-18/h3-16,22-27H,17H2,1-2H3/t22-,23+,24-,25+,26+,27-/m1/s1
InChIKeyLMKHVCQVRQNKDH-UBMUWRQFSA-N
MW432.52 g/mol
LogP4.94
Rot. Bonds5

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

(2R,4aR,6S,7S,8R,8aR)-7,8-dimethoxy-6-phenyl-2-(4-phenylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 15954369) has the molecular formula C27H28O5 and a molecular weight of 432.52 g/mol. Its IUPAC name is (2R,4aR,6S,7S,8R,8aR)-7,8-dimethoxy-6-phenyl-2-(4-phenylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

Compound Name(2R,4aR,6S,7S,8R,8aR)-7,8-dimethoxy-6-phenyl-2-(4-phenylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
PubChem CID15954369
Molecular FormulaC27H28O5
Molecular Weight432.52 g/mol
Exact Mass432.19
IUPAC Name(2R,4aR,6S,7S,8R,8aR)-7,8-dimethoxy-6-phenyl-2-(4-phenylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCO[C@@H]1[C@@H](OC)[C@H](c2ccccc2)O[C@@H]2CO[C@@H](c3ccc(-c4ccccc4)cc3)O[C@@H]12
InChIInChI=1S/C27H28O5/c1-28-25-23(20-11-7-4-8-12-20)31-22-17-30-27(32-24(22)26(25)29-2)21-15-13-19(14-16-21)18-9-5-3-6-10-18/h3-16,22-27H,17H2,1-2H3/t22-,23+,24-,25+,26+,27-/m1/s1
InChIKeyLMKHVCQVRQNKDH-UBMUWRQFSA-N
XLogP4.94
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R,4aR,6S,7S,8R,8aR)-7,8-dimethoxy-6-phenyl-2-(4-phenylphenyl)-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)-7,8-dimethoxy-6-phenyl-2-(4-phenylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The IUPAC name of (2R,4aR,6S,7S,8R,8aR)-7,8-dimethoxy-6-phenyl-2-(4-phenylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 15954369) is (2R,4aR,6S,7S,8R,8aR)-7,8-dimethoxy-6-phenyl-2-(4-phenylphenyl)-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)-7,8-dimethoxy-6-phenyl-2-(4-phenylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The canonical SMILES for (2R,4aR,6S,7S,8R,8aR)-7,8-dimethoxy-6-phenyl-2-(4-phenylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is CO[C@@H]1[C@@H](OC)[C@H](c2ccccc2)O[C@@H]2CO[C@@H](c3ccc(-c4ccccc4)cc3)O[C@@H]12.
What is the InChIKey of (2R,4aR,6S,7S,8R,8aR)-7,8-dimethoxy-6-phenyl-2-(4-phenylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The InChIKey is LMKHVCQVRQNKDH-UBMUWRQFSA-N. The full InChI is InChI=1S/C27H28O5/c1-28-25-23(20-11-7-4-8-12-20)31-22-17-30-27(32-24(22)26(25)29-2)21-15-13-19(14-16-21)18-9-5-3-6-10-18/h3-16,22-27H,17H2,1-2H3/t22-,23+,24-,25+,26+,27-/m1/s1.
What are the key properties of (2R,4aR,6S,7S,8R,8aR)-7,8-dimethoxy-6-phenyl-2-(4-phenylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
(2R,4aR,6S,7S,8R,8aR)-7,8-dimethoxy-6-phenyl-2-(4-phenylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 432.52 g/mol, XLogP of 4.94, 5 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)-7,8-dimethoxy-6-phenyl-2-(4-phenylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 15954369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).