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

C26H30O5 — CID 15954359

IUPAC(2R,4aR,6S,7S,8R,8aR)-6-benzyl-2-phenyl-7,8-bis(prop-2-enoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESC=CCO[C@@H]1[C@@H](OCC=C)[C@H](Cc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]12
InChIInChI=1S/C26H30O5/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/h3-14,21-26H,1-2,15-18H2/t21-,22+,23-,24+,25+,26+/m0/s1
InChIKeyDNHGLADDEJOUOL-OMTFQZPVSA-N
MW422.52 g/mol
LogP4.25
Rot. Bonds9

About (2R,4aR,6S,7S,8R,8aR)-6-benzyl-2-phenyl-7,8-bis(prop-2-enoxy)-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-bis(prop-2-enoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 15954359) has the molecular formula C26H30O5 and a molecular weight of 422.52 g/mol. Its IUPAC name is (2R,4aR,6S,7S,8R,8aR)-6-benzyl-2-phenyl-7,8-bis(prop-2-enoxy)-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-bis(prop-2-enoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
PubChem CID15954359
Molecular FormulaC26H30O5
Molecular Weight422.52 g/mol
Exact Mass422.21
IUPAC Name(2R,4aR,6S,7S,8R,8aR)-6-benzyl-2-phenyl-7,8-bis(prop-2-enoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESC=CCO[C@@H]1[C@@H](OCC=C)[C@H](Cc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]12
InChIInChI=1S/C26H30O5/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/h3-14,21-26H,1-2,15-18H2/t21-,22+,23-,24+,25+,26+/m0/s1
InChIKeyDNHGLADDEJOUOL-OMTFQZPVSA-N
XLogP4.25
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R,4aR,6S,7S,8R,8aR)-6-benzyl-2-phenyl-7,8-bis(prop-2-enoxy)-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-bis(prop-2-enoxy)-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-bis(prop-2-enoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 15954359) is (2R,4aR,6S,7S,8R,8aR)-6-benzyl-2-phenyl-7,8-bis(prop-2-enoxy)-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-bis(prop-2-enoxy)-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-bis(prop-2-enoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is C=CCO[C@@H]1[C@@H](OCC=C)[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-bis(prop-2-enoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The InChIKey is DNHGLADDEJOUOL-OMTFQZPVSA-N. The full InChI is InChI=1S/C26H30O5/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/h3-14,21-26H,1-2,15-18H2/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-bis(prop-2-enoxy)-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-bis(prop-2-enoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 422.52 g/mol, XLogP of 4.25, 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-bis(prop-2-enoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 15954359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).