methyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6-[[(2R,3S,6S)-6-(2-hydroxyethyl)-3-methoxy-1,4-dioxan-2-yl]oxy]-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate

C34H38O12 — CID 71451653

IUPACmethyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6-[[(2R,3S,6S)-6-(2-hydroxyethyl)-3-methoxy-1,4-dioxan-2-yl]oxy]-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(O[C@H]4O[C@@H](CCO)CO[C@@H]4OC)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C34H38O12/c1-39-21-12-10-20(11-13-21)34-27(19-8-6-5-7-9-19)26(30(37)41-3)29(36)33(34,38)28-24(40-2)16-23(17-25(28)46-34)45-32-31(42-4)43-18-22(44-32)14-15-35/h5-13,16-17,22,26-27,29,31-32,35-36,38H,14-15,18H2,1-4H3/t22-,26+,27+,29+,31-,32+,33-,34-/m0/s1
InChIKeyFHFGXZOISSRNIH-UJJRIMBNSA-N
MW638.67 g/mol
LogP2.60
Rot. Bonds10

About methyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6-[[(2R,3S,6S)-6-(2-hydroxyethyl)-3-methoxy-1,4-dioxan-2-yl]oxy]-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate

methyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6-[[(2R,3S,6S)-6-(2-hydroxyethyl)-3-methoxy-1,4-dioxan-2-yl]oxy]-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate (PubChem CID 71451653) has the molecular formula C34H38O12 and a molecular weight of 638.67 g/mol. Its IUPAC name is methyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6-[[(2R,3S,6S)-6-(2-hydroxyethyl)-3-methoxy-1,4-dioxan-2-yl]oxy]-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6-[[(2R,3S,6S)-6-(2-hydroxyethyl)-3-methoxy-1,4-dioxan-2-yl]oxy]-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate
PubChem CID71451653
Molecular FormulaC34H38O12
Molecular Weight638.67 g/mol
Exact Mass638.24
IUPAC Namemethyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6-[[(2R,3S,6S)-6-(2-hydroxyethyl)-3-methoxy-1,4-dioxan-2-yl]oxy]-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(O[C@H]4O[C@@H](CCO)CO[C@@H]4OC)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C34H38O12/c1-39-21-12-10-20(11-13-21)34-27(19-8-6-5-7-9-19)26(30(37)41-3)29(36)33(34,38)28-24(40-2)16-23(17-25(28)46-34)45-32-31(42-4)43-18-22(44-32)14-15-35/h5-13,16-17,22,26-27,29,31-32,35-36,38H,14-15,18H2,1-4H3/t22-,26+,27+,29+,31-,32+,33-,34-/m0/s1
InChIKeyFHFGXZOISSRNIH-UJJRIMBNSA-N
XLogP2.60
TPSA151.60 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.67
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze methyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6-[[(2R,3S,6S)-6-(2-hydroxyethyl)-3-methoxy-1,4-dioxan-2-yl]oxy]-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-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)-1,8b-dihydroxy-6-[[(2R,3S,6S)-6-(2-hydroxyethyl)-3-methoxy-1,4-dioxan-2-yl]oxy]-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate?
The IUPAC name of methyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6-[[(2R,3S,6S)-6-(2-hydroxyethyl)-3-methoxy-1,4-dioxan-2-yl]oxy]-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate (CID 71451653) is methyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6-[[(2R,3S,6S)-6-(2-hydroxyethyl)-3-methoxy-1,4-dioxan-2-yl]oxy]-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate.
What is the SMILES notation for methyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6-[[(2R,3S,6S)-6-(2-hydroxyethyl)-3-methoxy-1,4-dioxan-2-yl]oxy]-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate?
The canonical SMILES for methyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6-[[(2R,3S,6S)-6-(2-hydroxyethyl)-3-methoxy-1,4-dioxan-2-yl]oxy]-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-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(O[C@H]4O[C@@H](CCO)CO[C@@H]4OC)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1.
What is the InChIKey of methyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6-[[(2R,3S,6S)-6-(2-hydroxyethyl)-3-methoxy-1,4-dioxan-2-yl]oxy]-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate?
The InChIKey is FHFGXZOISSRNIH-UJJRIMBNSA-N. The full InChI is InChI=1S/C34H38O12/c1-39-21-12-10-20(11-13-21)34-27(19-8-6-5-7-9-19)26(30(37)41-3)29(36)33(34,38)28-24(40-2)16-23(17-25(28)46-34)45-32-31(42-4)43-18-22(44-32)14-15-35/h5-13,16-17,22,26-27,29,31-32,35-36,38H,14-15,18H2,1-4H3/t22-,26+,27+,29+,31-,32+,33-,34-/m0/s1.
What are the key properties of methyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6-[[(2R,3S,6S)-6-(2-hydroxyethyl)-3-methoxy-1,4-dioxan-2-yl]oxy]-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate?
methyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6-[[(2R,3S,6S)-6-(2-hydroxyethyl)-3-methoxy-1,4-dioxan-2-yl]oxy]-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate has a molecular weight of 638.67 g/mol, XLogP of 2.60, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6-[[(2R,3S,6S)-6-(2-hydroxyethyl)-3-methoxy-1,4-dioxan-2-yl]oxy]-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate is sourced from PubChem (CID 71451653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).