methyl (1R,2R,3S,3aR,8bS)-3-(3-fluorophenyl)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate

C28H27FO8 — CID 67477252

IUPACmethyl (1R,2R,3S,3aR,8bS)-3-(3-fluorophenyl)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(OC)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1cccc(F)c1
InChIInChI=1S/C28H27FO8/c1-33-18-10-8-16(9-11-18)28-23(15-6-5-7-17(29)12-15)22(26(31)36-4)25(30)27(28,32)24-20(35-3)13-19(34-2)14-21(24)37-28/h5-14,22-23,25,30,32H,1-4H3/t22-,23-,25-,27+,28+/m1/s1
InChIKeyNVJSPTAXTUVSDN-GWNOIRNCSA-N
MW510.51 g/mol
LogP3.27
Rot. Bonds6

About methyl (1R,2R,3S,3aR,8bS)-3-(3-fluorophenyl)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate

methyl (1R,2R,3S,3aR,8bS)-3-(3-fluorophenyl)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate (PubChem CID 67477252) has the molecular formula C28H27FO8 and a molecular weight of 510.51 g/mol. Its IUPAC name is methyl (1R,2R,3S,3aR,8bS)-3-(3-fluorophenyl)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,3S,3aR,8bS)-3-(3-fluorophenyl)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate
PubChem CID67477252
Molecular FormulaC28H27FO8
Molecular Weight510.51 g/mol
Exact Mass510.17
IUPAC Namemethyl (1R,2R,3S,3aR,8bS)-3-(3-fluorophenyl)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(OC)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1cccc(F)c1
InChIInChI=1S/C28H27FO8/c1-33-18-10-8-16(9-11-18)28-23(15-6-5-7-17(29)12-15)22(26(31)36-4)25(30)27(28,32)24-20(35-3)13-19(34-2)14-21(24)37-28/h5-14,22-23,25,30,32H,1-4H3/t22-,23-,25-,27+,28+/m1/s1
InChIKeyNVJSPTAXTUVSDN-GWNOIRNCSA-N
XLogP3.27
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.51
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (1R,2R,3S,3aR,8bS)-3-(3-fluorophenyl)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,3S,3aR,8bS)-3-(3-fluorophenyl)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate?
The IUPAC name of methyl (1R,2R,3S,3aR,8bS)-3-(3-fluorophenyl)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate (CID 67477252) is methyl (1R,2R,3S,3aR,8bS)-3-(3-fluorophenyl)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate.
What is the SMILES notation for methyl (1R,2R,3S,3aR,8bS)-3-(3-fluorophenyl)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate?
The canonical SMILES for methyl (1R,2R,3S,3aR,8bS)-3-(3-fluorophenyl)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate is COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(OC)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1cccc(F)c1.
What is the InChIKey of methyl (1R,2R,3S,3aR,8bS)-3-(3-fluorophenyl)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate?
The InChIKey is NVJSPTAXTUVSDN-GWNOIRNCSA-N. The full InChI is InChI=1S/C28H27FO8/c1-33-18-10-8-16(9-11-18)28-23(15-6-5-7-17(29)12-15)22(26(31)36-4)25(30)27(28,32)24-20(35-3)13-19(34-2)14-21(24)37-28/h5-14,22-23,25,30,32H,1-4H3/t22-,23-,25-,27+,28+/m1/s1.
What are the key properties of methyl (1R,2R,3S,3aR,8bS)-3-(3-fluorophenyl)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate?
methyl (1R,2R,3S,3aR,8bS)-3-(3-fluorophenyl)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate has a molecular weight of 510.51 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,3S,3aR,8bS)-3-(3-fluorophenyl)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate is sourced from PubChem (CID 67477252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).