[(4aR,6S,7R,8S,8aR)-7-(4-ethenylbenzoyl)oxy-6-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-ethenylbenzoate

C28H30O8 — CID 102064706

IUPAC[(4aR,6S,7R,8S,8aR)-7-(4-ethenylbenzoyl)oxy-6-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-ethenylbenzoate
SMILESC=Cc1ccc(C(=O)O[C@@H]2[C@@H](OC(=O)c3ccc(C=C)cc3)[C@@H](OC)O[C@@H]3COC(C)(C)O[C@@H]23)cc1
InChIInChI=1S/C28H30O8/c1-6-17-8-12-19(13-9-17)25(29)34-23-22-21(16-32-28(3,4)36-22)33-27(31-5)24(23)35-26(30)20-14-10-18(7-2)11-15-20/h6-15,21-24,27H,1-2,16H2,3-5H3/t21-,22-,23+,24-,27+/m1/s1
InChIKeyMWYVLTVMWOEQSN-CXBVJKJKSA-N
MW494.54 g/mol
LogP4.25
Rot. Bonds7

About [(4aR,6S,7R,8S,8aR)-7-(4-ethenylbenzoyl)oxy-6-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-ethenylbenzoate

[(4aR,6S,7R,8S,8aR)-7-(4-ethenylbenzoyl)oxy-6-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-ethenylbenzoate (PubChem CID 102064706) has the molecular formula C28H30O8 and a molecular weight of 494.54 g/mol. Its IUPAC name is [(4aR,6S,7R,8S,8aR)-7-(4-ethenylbenzoyl)oxy-6-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-ethenylbenzoate.

Molecular Properties

Compound Name[(4aR,6S,7R,8S,8aR)-7-(4-ethenylbenzoyl)oxy-6-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-ethenylbenzoate
PubChem CID102064706
Molecular FormulaC28H30O8
Molecular Weight494.54 g/mol
Exact Mass494.19
IUPAC Name[(4aR,6S,7R,8S,8aR)-7-(4-ethenylbenzoyl)oxy-6-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-ethenylbenzoate
SMILESC=Cc1ccc(C(=O)O[C@@H]2[C@@H](OC(=O)c3ccc(C=C)cc3)[C@@H](OC)O[C@@H]3COC(C)(C)O[C@@H]23)cc1
InChIInChI=1S/C28H30O8/c1-6-17-8-12-19(13-9-17)25(29)34-23-22-21(16-32-28(3,4)36-22)33-27(31-5)24(23)35-26(30)20-14-10-18(7-2)11-15-20/h6-15,21-24,27H,1-2,16H2,3-5H3/t21-,22-,23+,24-,27+/m1/s1
InChIKeyMWYVLTVMWOEQSN-CXBVJKJKSA-N
XLogP4.25
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(4aR,6S,7R,8S,8aR)-7-(4-ethenylbenzoyl)oxy-6-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-ethenylbenzoate with MolForge

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Related Compounds

[(4aR,6R,7R,7aS)-6-methoxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzoate
CID 21139888
[(1R,8R)-8-methoxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate
CID 71207104
[(1S,2S)-1,2-bis[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-ethenylbenzoyl)oxyethyl] 4-ethenylbenzoate
CID 102439479
(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 4-ethenylbenzoate
CID 90367932
[(4aS,6S,7R,7aR)-7-benzoyloxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]methyl benzoate
CID 1051146
methyl (2S,3S,4S,5R,6R)-3-[[(4aR,6S,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4,5-dibenzoyloxy-6-methoxyoxane-2-carboxylate
CID 10079400
[(2R,3R,4S,5S,6R)-4,5-dibenzoyloxy-6-methoxy-2-[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]oxan-3-yl] benzoate
CID 122173450
[(2S,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[(2S,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]oxan-3-yl] benzoate
CID 122173471
[(3aS,4S,6S,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
CID 97302276
[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
CID 570543
[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] benzoate
CID 57220921
[(4aR,6R,7R,8S,8aR)-7-benzoyloxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 11834862

Frequently Asked Questions

What is the IUPAC name of [(4aR,6S,7R,8S,8aR)-7-(4-ethenylbenzoyl)oxy-6-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-ethenylbenzoate?
The IUPAC name of [(4aR,6S,7R,8S,8aR)-7-(4-ethenylbenzoyl)oxy-6-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-ethenylbenzoate (CID 102064706) is [(4aR,6S,7R,8S,8aR)-7-(4-ethenylbenzoyl)oxy-6-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-ethenylbenzoate.
What is the SMILES notation for [(4aR,6S,7R,8S,8aR)-7-(4-ethenylbenzoyl)oxy-6-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-ethenylbenzoate?
The canonical SMILES for [(4aR,6S,7R,8S,8aR)-7-(4-ethenylbenzoyl)oxy-6-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-ethenylbenzoate is C=Cc1ccc(C(=O)O[C@@H]2[C@@H](OC(=O)c3ccc(C=C)cc3)[C@@H](OC)O[C@@H]3COC(C)(C)O[C@@H]23)cc1.
What is the InChIKey of [(4aR,6S,7R,8S,8aR)-7-(4-ethenylbenzoyl)oxy-6-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-ethenylbenzoate?
The InChIKey is MWYVLTVMWOEQSN-CXBVJKJKSA-N. The full InChI is InChI=1S/C28H30O8/c1-6-17-8-12-19(13-9-17)25(29)34-23-22-21(16-32-28(3,4)36-22)33-27(31-5)24(23)35-26(30)20-14-10-18(7-2)11-15-20/h6-15,21-24,27H,1-2,16H2,3-5H3/t21-,22-,23+,24-,27+/m1/s1.
What are the key properties of [(4aR,6S,7R,8S,8aR)-7-(4-ethenylbenzoyl)oxy-6-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-ethenylbenzoate?
[(4aR,6S,7R,8S,8aR)-7-(4-ethenylbenzoyl)oxy-6-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-ethenylbenzoate has a molecular weight of 494.54 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6S,7R,8S,8aR)-7-(4-ethenylbenzoyl)oxy-6-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-ethenylbenzoate is sourced from PubChem (CID 102064706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).