[(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

C30H28O8 — CID 174139244

IUPAC[(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
SMILESC=CCO[C@H]1OC2COC(c3ccccc3)O[C@@H]2C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C30H28O8/c1-2-18-33-30-26(37-28(32)21-14-8-4-9-15-21)25(36-27(31)20-12-6-3-7-13-20)24-23(35-30)19-34-29(38-24)22-16-10-5-11-17-22/h2-17,23-26,29-30H,1,18-19H2/t23?,24-,25?,26?,29?,30-/m0/s1
InChIKeyXQYBZAHYBXZEQF-AIYWSTEOSA-N
MW516.55 g/mol
LogP4.48
Rot. Bonds8

About [(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

[(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 (PubChem CID 174139244) has the molecular formula C30H28O8 and a molecular weight of 516.55 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID174139244
Molecular FormulaC30H28O8
Molecular Weight516.55 g/mol
Exact Mass516.18
IUPAC Name[(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
SMILESC=CCO[C@H]1OC2COC(c3ccccc3)O[C@@H]2C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C30H28O8/c1-2-18-33-30-26(37-28(32)21-14-8-4-9-15-21)25(36-27(31)20-12-6-3-7-13-20)24-23(35-30)19-34-29(38-24)22-16-10-5-11-17-22/h2-17,23-26,29-30H,1,18-19H2/t23?,24-,25?,26?,29?,30-/m0/s1
InChIKeyXQYBZAHYBXZEQF-AIYWSTEOSA-N
XLogP4.48
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.55
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(4aR,6S,7R,8S,8aR)-8-(2-chloroacetyl)oxy-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 10505168
[(2R,4aR,6S,7R,8S,8aS)-6-[[(2R,4aR,6R,7R,8S,8aR)-7-benzoyloxy-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 177446296
[(2R,4aR,6R,7R,8S,8aR)-2-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methoxy]-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 42611704
[(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
[(4aR,6R,7R,8S,8aS)-2-phenyl-8-prop-2-enoxy-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 91471795
(6S,8S,8aS)-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 172641706
(2R,4aR,6R,7R,8R,8aS)-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 93477372
[(4aR,6R,7R,8R,8aS)-7-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 14630272
[(4aR,7R,8S,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 23394493
[(2S,4aS,6R,7S,8R,8aR)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 10623920
[(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
[(6R,8aR)-7-hydroxy-2-phenyl-6-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 135017223

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=CCO[C@H]1OC2COC(c3ccccc3)O[C@@H]2C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.
What is the InChIKey of [(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?
The InChIKey is XQYBZAHYBXZEQF-AIYWSTEOSA-N. The full InChI is InChI=1S/C30H28O8/c1-2-18-33-30-26(37-28(32)21-14-8-4-9-15-21)25(36-27(31)20-12-6-3-7-13-20)24-23(35-30)19-34-29(38-24)22-16-10-5-11-17-22/h2-17,23-26,29-30H,1,18-19H2/t23?,24-,25?,26?,29?,30-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 516.55 g/mol, XLogP of 4.48, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 174139244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).