(2R,4aR,6S,7S,8R,8aR)-7,8-bis(2-methylpropoxy)-2,6-diphenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

C27H36O5 — CID 15954365

IUPAC(2R,4aR,6S,7S,8R,8aR)-7,8-bis(2-methylpropoxy)-2,6-diphenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCC(C)CO[C@@H]1[C@@H](OCC(C)C)[C@H](c2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]12
InChIInChI=1S/C27H36O5/c1-18(2)15-28-25-23(20-11-7-5-8-12-20)31-22-17-30-27(21-13-9-6-10-14-21)32-24(22)26(25)29-16-19(3)4/h5-14,18-19,22-27H,15-17H2,1-4H3/t22-,23+,24-,25+,26+,27-/m1/s1
InChIKeyDGUOKZVYZOMYSI-UBMUWRQFSA-N
MW440.58 g/mol
LogP5.32
Rot. Bonds8

About (2R,4aR,6S,7S,8R,8aR)-7,8-bis(2-methylpropoxy)-2,6-diphenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

(2R,4aR,6S,7S,8R,8aR)-7,8-bis(2-methylpropoxy)-2,6-diphenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 15954365) has the molecular formula C27H36O5 and a molecular weight of 440.58 g/mol. Its IUPAC name is (2R,4aR,6S,7S,8R,8aR)-7,8-bis(2-methylpropoxy)-2,6-diphenyl-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-bis(2-methylpropoxy)-2,6-diphenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
PubChem CID15954365
Molecular FormulaC27H36O5
Molecular Weight440.58 g/mol
Exact Mass440.26
IUPAC Name(2R,4aR,6S,7S,8R,8aR)-7,8-bis(2-methylpropoxy)-2,6-diphenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCC(C)CO[C@@H]1[C@@H](OCC(C)C)[C@H](c2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]12
InChIInChI=1S/C27H36O5/c1-18(2)15-28-25-23(20-11-7-5-8-12-20)31-22-17-30-27(21-13-9-6-10-14-21)32-24(22)26(25)29-16-19(3)4/h5-14,18-19,22-27H,15-17H2,1-4H3/t22-,23+,24-,25+,26+,27-/m1/s1
InChIKeyDGUOKZVYZOMYSI-UBMUWRQFSA-N
XLogP5.32
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.58
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R,4aR,6S,7S,8R,8aR)-7,8-bis(2-methylpropoxy)-2,6-diphenyl-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-bis(2-methylpropoxy)-2,6-diphenyl-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-bis(2-methylpropoxy)-2,6-diphenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 15954365) is (2R,4aR,6S,7S,8R,8aR)-7,8-bis(2-methylpropoxy)-2,6-diphenyl-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-bis(2-methylpropoxy)-2,6-diphenyl-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-bis(2-methylpropoxy)-2,6-diphenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is CC(C)CO[C@@H]1[C@@H](OCC(C)C)[C@H](c2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]12.
What is the InChIKey of (2R,4aR,6S,7S,8R,8aR)-7,8-bis(2-methylpropoxy)-2,6-diphenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The InChIKey is DGUOKZVYZOMYSI-UBMUWRQFSA-N. The full InChI is InChI=1S/C27H36O5/c1-18(2)15-28-25-23(20-11-7-5-8-12-20)31-22-17-30-27(21-13-9-6-10-14-21)32-24(22)26(25)29-16-19(3)4/h5-14,18-19,22-27H,15-17H2,1-4H3/t22-,23+,24-,25+,26+,27-/m1/s1.
What are the key properties of (2R,4aR,6S,7S,8R,8aR)-7,8-bis(2-methylpropoxy)-2,6-diphenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
(2R,4aR,6S,7S,8R,8aR)-7,8-bis(2-methylpropoxy)-2,6-diphenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 440.58 g/mol, XLogP of 5.32, 8 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-bis(2-methylpropoxy)-2,6-diphenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 15954365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).