[(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

C25H25ClO8 — CID 10505168

IUPAC[(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
SMILESC=CCO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](OC(=O)CCl)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C25H25ClO8/c1-2-13-29-25-22(33-23(28)16-9-5-3-6-10-16)21(32-19(27)14-26)20-18(31-25)15-30-24(34-20)17-11-7-4-8-12-17/h2-12,18,20-22,24-25H,1,13-15H2/t18-,20-,21+,22-,24?,25+/m1/s1
InChIKeyFKKDAASUTQGIOP-PLURGUCBSA-N
MW488.92 g/mol
LogP3.40
Rot. Bonds8

About [(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

[(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 (PubChem CID 10505168) has the molecular formula C25H25ClO8 and a molecular weight of 488.92 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10505168
Molecular FormulaC25H25ClO8
Molecular Weight488.92 g/mol
Exact Mass488.12
IUPAC Name[(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
SMILESC=CCO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](OC(=O)CCl)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C25H25ClO8/c1-2-13-29-25-22(33-23(28)16-9-5-3-6-10-16)21(32-19(27)14-26)20-18(31-25)15-30-24(34-20)17-11-7-4-8-12-17/h2-12,18,20-22,24-25H,1,13-15H2/t18-,20-,21+,22-,24?,25+/m1/s1
InChIKeyFKKDAASUTQGIOP-PLURGUCBSA-N
XLogP3.40
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.92
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(4aR,6R,7R,8S,8aS)-8-(2-chloroacetyl)oxy-6-(9-methoxy-9-oxononoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 22813380
[(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,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
[(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,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
(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
[(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
[(4aR,7R,8S,8aR)-7-benzoyloxy-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 102303245

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=CCO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](OC(=O)CCl)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(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?
The InChIKey is FKKDAASUTQGIOP-PLURGUCBSA-N. The full InChI is InChI=1S/C25H25ClO8/c1-2-13-29-25-22(33-23(28)16-9-5-3-6-10-16)21(32-19(27)14-26)20-18(31-25)15-30-24(34-20)17-11-7-4-8-12-17/h2-12,18,20-22,24-25H,1,13-15H2/t18-,20-,21+,22-,24?,25+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 488.92 g/mol, XLogP of 3.40, 8 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)-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 is sourced from PubChem (CID 10505168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).