[(2R,4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate

C21H20O6 — CID 10571031

IUPAC[(2R,4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2C=C1OC(=O)c1ccccc1
InChIInChI=1S/C21H20O6/c1-23-21-17(25-19(22)14-8-4-2-5-9-14)12-16-18(27-21)13-24-20(26-16)15-10-6-3-7-11-15/h2-12,16,18,20-21H,13H2,1H3/t16-,18+,20+,21-/m0/s1
InChIKeyBKHSKIIHCOYVAS-QAKNJHSXSA-N
MW368.39 g/mol
LogP3.21
Rot. Bonds4

About [(2R,4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate

[(2R,4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate (PubChem CID 10571031) has the molecular formula C21H20O6 and a molecular weight of 368.39 g/mol. Its IUPAC name is [(2R,4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate.

Molecular Properties

Compound Name[(2R,4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
PubChem CID10571031
Molecular FormulaC21H20O6
Molecular Weight368.39 g/mol
Exact Mass368.13
IUPAC Name[(2R,4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2C=C1OC(=O)c1ccccc1
InChIInChI=1S/C21H20O6/c1-23-21-17(25-19(22)14-8-4-2-5-9-14)12-16-18(27-21)13-24-20(26-16)15-10-6-3-7-11-15/h2-12,16,18,20-21H,13H2,1H3/t16-,18+,20+,21-/m0/s1
InChIKeyBKHSKIIHCOYVAS-QAKNJHSXSA-N
XLogP3.21
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2R,4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate with MolForge

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Related Compounds

(4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine-7-carbaldehyde
CID 14055354
(4aR,6S,8aS)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine
CID 101011075
[(2S,4aR,6R,7R,8R,8aS)-7-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 11188332
N-[(2S,4aR,6S,8aS)-2-phenyl-6-phenylmethoxy-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 39355383
[(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
[(2R,4aS,6R,7R,8R,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 126968460
7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
CID 175908136
[(2R,4aR,6S,7R,8S,8aR)-6-methoxy-8-phenoxycarbothioyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 10885853
2-[(2R,4aR,6S,8S,8aS)-6-methoxy-7-oxo-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]acetaldehyde
CID 101369188
[4-[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]-2-benzoyloxyphenyl] benzoate
CID 22844553
ethyl (1S,7S,9R,12R)-7-methoxy-12-phenyl-8,11,13-trioxa-4-azatricyclo[7.4.0.02,6]trideca-2,5-diene-5-carboxylate
CID 25193554
[(6S,8aS)-7-benzoyloxy-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 174139244

Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?
The IUPAC name of [(2R,4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate (CID 10571031) is [(2R,4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate.
What is the SMILES notation for [(2R,4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?
The canonical SMILES for [(2R,4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate is CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2C=C1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?
The InChIKey is BKHSKIIHCOYVAS-QAKNJHSXSA-N. The full InChI is InChI=1S/C21H20O6/c1-23-21-17(25-19(22)14-8-4-2-5-9-14)12-16-18(27-21)13-24-20(26-16)15-10-6-3-7-11-15/h2-12,16,18,20-21H,13H2,1H3/t16-,18+,20+,21-/m0/s1.
What are the key properties of [(2R,4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?
[(2R,4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate has a molecular weight of 368.39 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate is sourced from PubChem (CID 10571031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).