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

C26H34O5 — CID 11743217

IUPAC(2R,4aR,6S,7S,8R,8aR)-6-benzyl-2-phenyl-7,8-dipropoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCCCO[C@@H]1[C@@H](OCCC)[C@H](Cc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]12
InChIInChI=1S/C26H34O5/c1-3-15-27-23-21(17-19-11-7-5-8-12-19)30-22-18-29-26(20-13-9-6-10-14-20)31-24(22)25(23)28-16-4-2/h5-14,21-26H,3-4,15-18H2,1-2H3/t21-,22+,23-,24+,25+,26+/m0/s1
InChIKeyRDXKBXLQGQNEGG-OMTFQZPVSA-N
MW426.55 g/mol
LogP4.70
Rot. Bonds9

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

(2R,4aR,6S,7S,8R,8aR)-6-benzyl-2-phenyl-7,8-dipropoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 11743217) has the molecular formula C26H34O5 and a molecular weight of 426.55 g/mol. Its IUPAC name is (2R,4aR,6S,7S,8R,8aR)-6-benzyl-2-phenyl-7,8-dipropoxy-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-2-phenyl-7,8-dipropoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
PubChem CID11743217
Molecular FormulaC26H34O5
Molecular Weight426.55 g/mol
Exact Mass426.24
IUPAC Name(2R,4aR,6S,7S,8R,8aR)-6-benzyl-2-phenyl-7,8-dipropoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCCCO[C@@H]1[C@@H](OCCC)[C@H](Cc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]12
InChIInChI=1S/C26H34O5/c1-3-15-27-23-21(17-19-11-7-5-8-12-19)30-22-18-29-26(20-13-9-6-10-14-20)31-24(22)25(23)28-16-4-2/h5-14,21-26H,3-4,15-18H2,1-2H3/t21-,22+,23-,24+,25+,26+/m0/s1
InChIKeyRDXKBXLQGQNEGG-OMTFQZPVSA-N
XLogP4.70
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R,4aR,6S,7S,8R,8aR)-6-benzyl-2-phenyl-7,8-dipropoxy-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-2-phenyl-7,8-dipropoxy-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-2-phenyl-7,8-dipropoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 11743217) is (2R,4aR,6S,7S,8R,8aR)-6-benzyl-2-phenyl-7,8-dipropoxy-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-2-phenyl-7,8-dipropoxy-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-2-phenyl-7,8-dipropoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is CCCO[C@@H]1[C@@H](OCCC)[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-2-phenyl-7,8-dipropoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The InChIKey is RDXKBXLQGQNEGG-OMTFQZPVSA-N. The full InChI is InChI=1S/C26H34O5/c1-3-15-27-23-21(17-19-11-7-5-8-12-19)30-22-18-29-26(20-13-9-6-10-14-20)31-24(22)25(23)28-16-4-2/h5-14,21-26H,3-4,15-18H2,1-2H3/t21-,22+,23-,24+,25+,26+/m0/s1.
What are the key properties of (2R,4aR,6S,7S,8R,8aR)-6-benzyl-2-phenyl-7,8-dipropoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
(2R,4aR,6S,7S,8R,8aR)-6-benzyl-2-phenyl-7,8-dipropoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 426.55 g/mol, XLogP of 4.70, 9 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-2-phenyl-7,8-dipropoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 11743217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).