[(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-yl]-(1,3-benzothiazol-2-yl)methanone

C34H29NO7S — CID 56946426

IUPAC[(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-yl]-(1,3-benzothiazol-2-yl)methanone
SMILESCOc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)c2nc4ccccc4s2)[C@H]3c2ccccc2)cc1
InChIInChI=1S/C34H29NO7S/c1-39-21-15-13-20(14-16-21)34-28(19-9-5-4-6-10-19)27(30(36)32-35-23-11-7-8-12-26(23)43-32)31(37)33(34,38)29-24(41-3)17-22(40-2)18-25(29)42-34/h4-18,27-28,31,37-38H,1-3H3/t27-,28+,31+,33-,34-/m0/s1
InChIKeyPXRQTGOAGRQEKR-FJMKFMMRSA-N
MW595.67 g/mol
LogP5.45
Rot. Bonds7

About [(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-yl]-(1,3-benzothiazol-2-yl)methanone

[(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-yl]-(1,3-benzothiazol-2-yl)methanone (PubChem CID 56946426) has the molecular formula C34H29NO7S and a molecular weight of 595.67 g/mol. Its IUPAC name is [(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-yl]-(1,3-benzothiazol-2-yl)methanone.

Molecular Properties

Compound Name[(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-yl]-(1,3-benzothiazol-2-yl)methanone
PubChem CID56946426
Molecular FormulaC34H29NO7S
Molecular Weight595.67 g/mol
Exact Mass595.17
IUPAC Name[(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-yl]-(1,3-benzothiazol-2-yl)methanone
SMILESCOc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)c2nc4ccccc4s2)[C@H]3c2ccccc2)cc1
InChIInChI=1S/C34H29NO7S/c1-39-21-15-13-20(14-16-21)34-28(19-9-5-4-6-10-19)27(30(36)32-35-23-11-7-8-12-26(23)43-32)31(37)33(34,38)29-24(41-3)17-22(40-2)18-25(29)42-34/h4-18,27-28,31,37-38H,1-3H3/t27-,28+,31+,33-,34-/m0/s1
InChIKeyPXRQTGOAGRQEKR-FJMKFMMRSA-N
XLogP5.45
TPSA107.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.67
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-yl]-(1,3-benzothiazol-2-yl)methanone?
The IUPAC name of [(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-yl]-(1,3-benzothiazol-2-yl)methanone (CID 56946426) is [(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-yl]-(1,3-benzothiazol-2-yl)methanone.
What is the SMILES notation for [(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-yl]-(1,3-benzothiazol-2-yl)methanone?
The canonical SMILES for [(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-yl]-(1,3-benzothiazol-2-yl)methanone is COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)c2nc4ccccc4s2)[C@H]3c2ccccc2)cc1.
What is the InChIKey of [(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-yl]-(1,3-benzothiazol-2-yl)methanone?
The InChIKey is PXRQTGOAGRQEKR-FJMKFMMRSA-N. The full InChI is InChI=1S/C34H29NO7S/c1-39-21-15-13-20(14-16-21)34-28(19-9-5-4-6-10-19)27(30(36)32-35-23-11-7-8-12-26(23)43-32)31(37)33(34,38)29-24(41-3)17-22(40-2)18-25(29)42-34/h4-18,27-28,31,37-38H,1-3H3/t27-,28+,31+,33-,34-/m0/s1.
What are the key properties of [(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-yl]-(1,3-benzothiazol-2-yl)methanone?
[(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-yl]-(1,3-benzothiazol-2-yl)methanone has a molecular weight of 595.67 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-yl]-(1,3-benzothiazol-2-yl)methanone is sourced from PubChem (CID 56946426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).