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

C17H22O5 — CID 16742818

IUPAC(2R,4aR,6S,7S,8R,8aR)-2-ethenyl-7,8-dimethoxy-6-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESC=C[C@@H]1OC[C@H]2O[C@@H](c3ccccc3)[C@H](OC)[C@@H](OC)[C@@H]2O1
InChIInChI=1S/C17H22O5/c1-4-13-20-10-12-15(22-13)17(19-3)16(18-2)14(21-12)11-8-6-5-7-9-11/h4-9,12-17H,1,10H2,2-3H3/t12-,13-,14+,15-,16+,17+/m1/s1
InChIKeyMDIACWKWUPNGTN-JHMPBIJASA-N
MW306.36 g/mol
LogP2.08
Rot. Bonds4

About (2R,4aR,6S,7S,8R,8aR)-2-ethenyl-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-ethenyl-7,8-dimethoxy-6-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 16742818) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is (2R,4aR,6S,7S,8R,8aR)-2-ethenyl-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-ethenyl-7,8-dimethoxy-6-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
PubChem CID16742818
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name(2R,4aR,6S,7S,8R,8aR)-2-ethenyl-7,8-dimethoxy-6-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESC=C[C@@H]1OC[C@H]2O[C@@H](c3ccccc3)[C@H](OC)[C@@H](OC)[C@@H]2O1
InChIInChI=1S/C17H22O5/c1-4-13-20-10-12-15(22-13)17(19-3)16(18-2)14(21-12)11-8-6-5-7-9-11/h4-9,12-17H,1,10H2,2-3H3/t12-,13-,14+,15-,16+,17+/m1/s1
InChIKeyMDIACWKWUPNGTN-JHMPBIJASA-N
XLogP2.08
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.08
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)-2-ethenyl-7,8-dimethoxy-6-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine with MolForge

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Related Compounds

(2S,4aR,6R,7R,8S,8aS)-6,7,8-trimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 92843937
(4S,5R)-4-[(2S,5S,6S)-5,6-diphenyl-1,4-dioxan-2-yl]-5-ethenyl-1,3-dioxolan-2-one
CID 11428114
[(4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-8-prop-2-enoxycarbonyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 102239262
(2-ethenyl-3-methoxycyclopropyl)benzene
CID 85271812
(4aR,6R,7R,8S,8aR)-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol
CID 67603919
[(4aR,6S,8aR)-6-methoxy-2-phenyl-7-trimethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-trimethylsilane
CID 174009869
(2R,4aR,6S,7S,8R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-ol
CID 11101354
(1S,2S,4R,6S,7R,9R,12S)-7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 124908856
(1S,2S,4S,6R,7R,9R,12S)-7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 124908858
(1R,2S,4S,5S,7R)-5-methoxy-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 11076308
[(2R,3R,4S,5S)-3,4-dimethoxy-5-phenyloxolan-2-yl]methanol
CID 156513644
(2R,4aR,6S,7R,8R,8aR)-8-methoxy-6-phenoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 101107751

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,6S,7S,8R,8aR)-2-ethenyl-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-ethenyl-7,8-dimethoxy-6-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 16742818) is (2R,4aR,6S,7S,8R,8aR)-2-ethenyl-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-ethenyl-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-ethenyl-7,8-dimethoxy-6-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is C=C[C@@H]1OC[C@H]2O[C@@H](c3ccccc3)[C@H](OC)[C@@H](OC)[C@@H]2O1.
What is the InChIKey of (2R,4aR,6S,7S,8R,8aR)-2-ethenyl-7,8-dimethoxy-6-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The InChIKey is MDIACWKWUPNGTN-JHMPBIJASA-N. The full InChI is InChI=1S/C17H22O5/c1-4-13-20-10-12-15(22-13)17(19-3)16(18-2)14(21-12)11-8-6-5-7-9-11/h4-9,12-17H,1,10H2,2-3H3/t12-,13-,14+,15-,16+,17+/m1/s1.
What are the key properties of (2R,4aR,6S,7S,8R,8aR)-2-ethenyl-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-ethenyl-7,8-dimethoxy-6-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 306.36 g/mol, XLogP of 2.08, 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-ethenyl-7,8-dimethoxy-6-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 16742818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).