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

C21H30O5 — CID 15956739

IUPAC(2R,4aR,6S,7S,8R,8aR)-2-cyclohexyl-7,8-dimethoxy-6-phenyl-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](C3CCCCC3)O[C@@H]12
InChIInChI=1S/C21H30O5/c1-22-19-17(14-9-5-3-6-10-14)25-16-13-24-21(15-11-7-4-8-12-15)26-18(16)20(19)23-2/h3,5-6,9-10,15-21H,4,7-8,11-13H2,1-2H3/t16-,17+,18-,19+,20+,21-/m1/s1
InChIKeySXXRRYCYTVOQCI-ZWJPJJENSA-N
MW362.47 g/mol
LogP3.48
Rot. Bonds4

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

(2R,4aR,6S,7S,8R,8aR)-2-cyclohexyl-7,8-dimethoxy-6-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 15956739) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is (2R,4aR,6S,7S,8R,8aR)-2-cyclohexyl-7,8-dimethoxy-6-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

Compound Name(2R,4aR,6S,7S,8R,8aR)-2-cyclohexyl-7,8-dimethoxy-6-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
PubChem CID15956739
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name(2R,4aR,6S,7S,8R,8aR)-2-cyclohexyl-7,8-dimethoxy-6-phenyl-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](C3CCCCC3)O[C@@H]12
InChIInChI=1S/C21H30O5/c1-22-19-17(14-9-5-3-6-10-14)25-16-13-24-21(15-11-7-4-8-12-15)26-18(16)20(19)23-2/h3,5-6,9-10,15-21H,4,7-8,11-13H2,1-2H3/t16-,17+,18-,19+,20+,21-/m1/s1
InChIKeySXXRRYCYTVOQCI-ZWJPJJENSA-N
XLogP3.48
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R,4aR,6S,7S,8R,8aR)-2-cyclohexyl-7,8-dimethoxy-6-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)-2-cyclohexyl-7,8-dimethoxy-6-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The IUPAC name of (2R,4aR,6S,7S,8R,8aR)-2-cyclohexyl-7,8-dimethoxy-6-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 15956739) is (2R,4aR,6S,7S,8R,8aR)-2-cyclohexyl-7,8-dimethoxy-6-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)-2-cyclohexyl-7,8-dimethoxy-6-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The canonical SMILES for (2R,4aR,6S,7S,8R,8aR)-2-cyclohexyl-7,8-dimethoxy-6-phenyl-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](C3CCCCC3)O[C@@H]12.
What is the InChIKey of (2R,4aR,6S,7S,8R,8aR)-2-cyclohexyl-7,8-dimethoxy-6-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The InChIKey is SXXRRYCYTVOQCI-ZWJPJJENSA-N. The full InChI is InChI=1S/C21H30O5/c1-22-19-17(14-9-5-3-6-10-14)25-16-13-24-21(15-11-7-4-8-12-15)26-18(16)20(19)23-2/h3,5-6,9-10,15-21H,4,7-8,11-13H2,1-2H3/t16-,17+,18-,19+,20+,21-/m1/s1.
What are the key properties of (2R,4aR,6S,7S,8R,8aR)-2-cyclohexyl-7,8-dimethoxy-6-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
(2R,4aR,6S,7S,8R,8aR)-2-cyclohexyl-7,8-dimethoxy-6-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 362.47 g/mol, XLogP of 3.48, 4 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)-2-cyclohexyl-7,8-dimethoxy-6-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 15956739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).