methyl (4S,4aR,7R,8aR)-4-(4-bromophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethyl]-4,4a,5,6,7,8a-hexahydropyrano[2,3-b]pyran-2-carboxylate

C25H25BrO6 — CID 154714520

IUPACmethyl (4S,4aR,7R,8aR)-4-(4-bromophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethyl]-4,4a,5,6,7,8a-hexahydropyrano[2,3-b]pyran-2-carboxylate
SMILESCOC(=O)C1=C[C@H](c2ccc(Br)cc2)[C@H]2CC[C@H](CC(=O)c3ccc(OC)cc3)O[C@@H]2O1
InChIInChI=1S/C25H25BrO6/c1-29-18-9-5-16(6-10-18)22(27)13-19-11-12-20-21(15-3-7-17(26)8-4-15)14-23(24(28)30-2)32-25(20)31-19/h3-10,14,19-21,25H,11-13H2,1-2H3/t19-,20-,21-,25-/m1/s1
InChIKeyJKAYVEIUZMBESZ-QTDDQOEGSA-N
MW501.37 g/mol
LogP5.02
Rot. Bonds6

About methyl (4S,4aR,7R,8aR)-4-(4-bromophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethyl]-4,4a,5,6,7,8a-hexahydropyrano[2,3-b]pyran-2-carboxylate

methyl (4S,4aR,7R,8aR)-4-(4-bromophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethyl]-4,4a,5,6,7,8a-hexahydropyrano[2,3-b]pyran-2-carboxylate (PubChem CID 154714520) has the molecular formula C25H25BrO6 and a molecular weight of 501.37 g/mol. Its IUPAC name is methyl (4S,4aR,7R,8aR)-4-(4-bromophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethyl]-4,4a,5,6,7,8a-hexahydropyrano[2,3-b]pyran-2-carboxylate.

Molecular Properties

Compound Namemethyl (4S,4aR,7R,8aR)-4-(4-bromophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethyl]-4,4a,5,6,7,8a-hexahydropyrano[2,3-b]pyran-2-carboxylate
PubChem CID154714520
Molecular FormulaC25H25BrO6
Molecular Weight501.37 g/mol
Exact Mass500.08
IUPAC Namemethyl (4S,4aR,7R,8aR)-4-(4-bromophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethyl]-4,4a,5,6,7,8a-hexahydropyrano[2,3-b]pyran-2-carboxylate
SMILESCOC(=O)C1=C[C@H](c2ccc(Br)cc2)[C@H]2CC[C@H](CC(=O)c3ccc(OC)cc3)O[C@@H]2O1
InChIInChI=1S/C25H25BrO6/c1-29-18-9-5-16(6-10-18)22(27)13-19-11-12-20-21(15-3-7-17(26)8-4-15)14-23(24(28)30-2)32-25(20)31-19/h3-10,14,19-21,25H,11-13H2,1-2H3/t19-,20-,21-,25-/m1/s1
InChIKeyJKAYVEIUZMBESZ-QTDDQOEGSA-N
XLogP5.02
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.37
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (4S,4aR,7R,8aR)-4-(4-bromophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethyl]-4,4a,5,6,7,8a-hexahydropyrano[2,3-b]pyran-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4S,4aR,7R,8aR)-4-(4-bromophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethyl]-4,4a,5,6,7,8a-hexahydropyrano[2,3-b]pyran-2-carboxylate?
The IUPAC name of methyl (4S,4aR,7R,8aR)-4-(4-bromophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethyl]-4,4a,5,6,7,8a-hexahydropyrano[2,3-b]pyran-2-carboxylate (CID 154714520) is methyl (4S,4aR,7R,8aR)-4-(4-bromophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethyl]-4,4a,5,6,7,8a-hexahydropyrano[2,3-b]pyran-2-carboxylate.
What is the SMILES notation for methyl (4S,4aR,7R,8aR)-4-(4-bromophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethyl]-4,4a,5,6,7,8a-hexahydropyrano[2,3-b]pyran-2-carboxylate?
The canonical SMILES for methyl (4S,4aR,7R,8aR)-4-(4-bromophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethyl]-4,4a,5,6,7,8a-hexahydropyrano[2,3-b]pyran-2-carboxylate is COC(=O)C1=C[C@H](c2ccc(Br)cc2)[C@H]2CC[C@H](CC(=O)c3ccc(OC)cc3)O[C@@H]2O1.
What is the InChIKey of methyl (4S,4aR,7R,8aR)-4-(4-bromophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethyl]-4,4a,5,6,7,8a-hexahydropyrano[2,3-b]pyran-2-carboxylate?
The InChIKey is JKAYVEIUZMBESZ-QTDDQOEGSA-N. The full InChI is InChI=1S/C25H25BrO6/c1-29-18-9-5-16(6-10-18)22(27)13-19-11-12-20-21(15-3-7-17(26)8-4-15)14-23(24(28)30-2)32-25(20)31-19/h3-10,14,19-21,25H,11-13H2,1-2H3/t19-,20-,21-,25-/m1/s1.
What are the key properties of methyl (4S,4aR,7R,8aR)-4-(4-bromophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethyl]-4,4a,5,6,7,8a-hexahydropyrano[2,3-b]pyran-2-carboxylate?
methyl (4S,4aR,7R,8aR)-4-(4-bromophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethyl]-4,4a,5,6,7,8a-hexahydropyrano[2,3-b]pyran-2-carboxylate has a molecular weight of 501.37 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,4aR,7R,8aR)-4-(4-bromophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethyl]-4,4a,5,6,7,8a-hexahydropyrano[2,3-b]pyran-2-carboxylate is sourced from PubChem (CID 154714520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).