[(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

C23H22O7 — CID 135017223

IUPAC[(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
SMILESC#CCO[C@@H]1OC2COC(c3ccccc3)O[C@H]2C(OC(=O)c2ccccc2)C1O
InChIInChI=1S/C23H22O7/c1-2-13-26-23-18(24)20(29-21(25)15-9-5-3-6-10-15)19-17(28-23)14-27-22(30-19)16-11-7-4-8-12-16/h1,3-12,17-20,22-24H,13-14H2/t17?,18?,19-,20?,22?,23-/m1/s1
InChIKeyBIDSVKLWUUCNJR-LIQFSLILSA-N
MW410.42 g/mol
LogP2.06
Rot. Bonds5

About [(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

[(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 (PubChem CID 135017223) has the molecular formula C23H22O7 and a molecular weight of 410.42 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID135017223
Molecular FormulaC23H22O7
Molecular Weight410.42 g/mol
Exact Mass410.14
IUPAC Name[(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
SMILESC#CCO[C@@H]1OC2COC(c3ccccc3)O[C@H]2C(OC(=O)c2ccccc2)C1O
InChIInChI=1S/C23H22O7/c1-2-13-26-23-18(24)20(29-21(25)15-9-5-3-6-10-15)19-17(28-23)14-27-22(30-19)16-11-7-4-8-12-16/h1,3-12,17-20,22-24H,13-14H2/t17?,18?,19-,20?,22?,23-/m1/s1
InChIKeyBIDSVKLWUUCNJR-LIQFSLILSA-N
XLogP2.06
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[(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
[(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
[(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
[(6S,8S,8aR)-6-[[(6R,8R,8aR)-7-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-8-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 70822982
[(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
[(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
[(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,4aS,6S,7S,8R,8aR)-2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 124552800
[(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,8aR)-8-[[(2R,4aR,6S,7R,8R,8aR)-8-[[(2R,4aR,6S,7R,8S,8aR)-7-benzoyloxy-8-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[[(2R,4aR,6R,7R,8S,8aR)-6,7-dibenzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 11457622

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C#CCO[C@@H]1OC2COC(c3ccccc3)O[C@H]2C(OC(=O)c2ccccc2)C1O.
What is the InChIKey of [(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?
The InChIKey is BIDSVKLWUUCNJR-LIQFSLILSA-N. The full InChI is InChI=1S/C23H22O7/c1-2-13-26-23-18(24)20(29-21(25)15-9-5-3-6-10-15)19-17(28-23)14-27-22(30-19)16-11-7-4-8-12-16/h1,3-12,17-20,22-24H,13-14H2/t17?,18?,19-,20?,22?,23-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 410.42 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 135017223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).