(4S,5R)-4-[(2S,5S,6S)-5,6-diphenyl-1,4-dioxan-2-yl]-5-ethenyl-1,3-dioxolan-2-one

C21H20O5 — CID 11428114

IUPAC(4S,5R)-4-[(2S,5S,6S)-5,6-diphenyl-1,4-dioxan-2-yl]-5-ethenyl-1,3-dioxolan-2-one
SMILESC=C[C@H]1OC(=O)O[C@@H]1[C@@H]1CO[C@@H](c2ccccc2)[C@H](c2ccccc2)O1
InChIInChI=1S/C21H20O5/c1-2-16-20(26-21(22)25-16)17-13-23-18(14-9-5-3-6-10-14)19(24-17)15-11-7-4-8-12-15/h2-12,16-20H,1,13H2/t16-,17+,18+,19+,20+/m1/s1
InChIKeyASNJIXHXQYAWED-DEPCRRQNSA-N
MW352.39 g/mol
LogP3.97
Rot. Bonds4

About (4S,5R)-4-[(2S,5S,6S)-5,6-diphenyl-1,4-dioxan-2-yl]-5-ethenyl-1,3-dioxolan-2-one

(4S,5R)-4-[(2S,5S,6S)-5,6-diphenyl-1,4-dioxan-2-yl]-5-ethenyl-1,3-dioxolan-2-one (PubChem CID 11428114) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is (4S,5R)-4-[(2S,5S,6S)-5,6-diphenyl-1,4-dioxan-2-yl]-5-ethenyl-1,3-dioxolan-2-one.

Molecular Properties

Compound Name(4S,5R)-4-[(2S,5S,6S)-5,6-diphenyl-1,4-dioxan-2-yl]-5-ethenyl-1,3-dioxolan-2-one
PubChem CID11428114
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Name(4S,5R)-4-[(2S,5S,6S)-5,6-diphenyl-1,4-dioxan-2-yl]-5-ethenyl-1,3-dioxolan-2-one
SMILESC=C[C@H]1OC(=O)O[C@@H]1[C@@H]1CO[C@@H](c2ccccc2)[C@H](c2ccccc2)O1
InChIInChI=1S/C21H20O5/c1-2-16-20(26-21(22)25-16)17-13-23-18(14-9-5-3-6-10-14)19(24-17)15-11-7-4-8-12-15/h2-12,16-20H,1,13H2/t16-,17+,18+,19+,20+/m1/s1
InChIKeyASNJIXHXQYAWED-DEPCRRQNSA-N
XLogP3.97
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,4R,4aR,6R,8aS)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carbaldehyde
CID 680159
(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
(1R,2S,6R,7R,9R)-7-methoxy-12-phenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-one
CID 102519122
(1R,2R,4R,7S,9R,12R)-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,7]tridecane
CID 15481441
(2R,4aR,6S,8aS)-6-ethenyl-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine
CID 132969002
(1R,2R,4R,7S,10R)-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 126969884
(2S,4S)-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 58060694
(1R,10R)-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 144720661
(2S,4aR,7R,7aR)-7-hydroxy-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 11207085
(2R,4aS,7R,7aS)-7-hydroxy-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 24858466
2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 14654084
(1R,2R,6R,7S,9R)-5-[(1R,2R,6R,7S,9R)-4-oxo-12-phenyl-7-prop-2-enoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecane-5-carbonyl]-12-phenyl-7-prop-2-enoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one
CID 102204485

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-[(2S,5S,6S)-5,6-diphenyl-1,4-dioxan-2-yl]-5-ethenyl-1,3-dioxolan-2-one?
The IUPAC name of (4S,5R)-4-[(2S,5S,6S)-5,6-diphenyl-1,4-dioxan-2-yl]-5-ethenyl-1,3-dioxolan-2-one (CID 11428114) is (4S,5R)-4-[(2S,5S,6S)-5,6-diphenyl-1,4-dioxan-2-yl]-5-ethenyl-1,3-dioxolan-2-one.
What is the SMILES notation for (4S,5R)-4-[(2S,5S,6S)-5,6-diphenyl-1,4-dioxan-2-yl]-5-ethenyl-1,3-dioxolan-2-one?
The canonical SMILES for (4S,5R)-4-[(2S,5S,6S)-5,6-diphenyl-1,4-dioxan-2-yl]-5-ethenyl-1,3-dioxolan-2-one is C=C[C@H]1OC(=O)O[C@@H]1[C@@H]1CO[C@@H](c2ccccc2)[C@H](c2ccccc2)O1.
What is the InChIKey of (4S,5R)-4-[(2S,5S,6S)-5,6-diphenyl-1,4-dioxan-2-yl]-5-ethenyl-1,3-dioxolan-2-one?
The InChIKey is ASNJIXHXQYAWED-DEPCRRQNSA-N. The full InChI is InChI=1S/C21H20O5/c1-2-16-20(26-21(22)25-16)17-13-23-18(14-9-5-3-6-10-14)19(24-17)15-11-7-4-8-12-15/h2-12,16-20H,1,13H2/t16-,17+,18+,19+,20+/m1/s1.
What are the key properties of (4S,5R)-4-[(2S,5S,6S)-5,6-diphenyl-1,4-dioxan-2-yl]-5-ethenyl-1,3-dioxolan-2-one?
(4S,5R)-4-[(2S,5S,6S)-5,6-diphenyl-1,4-dioxan-2-yl]-5-ethenyl-1,3-dioxolan-2-one has a molecular weight of 352.39 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-[(2S,5S,6S)-5,6-diphenyl-1,4-dioxan-2-yl]-5-ethenyl-1,3-dioxolan-2-one is sourced from PubChem (CID 11428114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).