[(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-thiazol-2-yl)methanone

C30H27NO7S — CID 56946321

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-thiazol-2-yl)methanone
SMILESCOc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)c2nccs2)[C@H]3c2ccccc2)cc1
InChIInChI=1S/C30H27NO7S/c1-35-19-11-9-18(10-12-19)30-24(17-7-5-4-6-8-17)23(26(32)28-31-13-14-39-28)27(33)29(30,34)25-21(37-3)15-20(36-2)16-22(25)38-30/h4-16,23-24,27,33-34H,1-3H3/t23-,24+,27+,29-,30-/m0/s1
InChIKeyLPBCYHKBBWTRKY-KRWCHEGISA-N
MW545.61 g/mol
LogP4.30
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-thiazol-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-thiazol-2-yl)methanone (PubChem CID 56946321) has the molecular formula C30H27NO7S and a molecular weight of 545.61 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-thiazol-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-thiazol-2-yl)methanone
PubChem CID56946321
Molecular FormulaC30H27NO7S
Molecular Weight545.61 g/mol
Exact Mass545.15
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-thiazol-2-yl)methanone
SMILESCOc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)c2nccs2)[C@H]3c2ccccc2)cc1
InChIInChI=1S/C30H27NO7S/c1-35-19-11-9-18(10-12-19)30-24(17-7-5-4-6-8-17)23(26(32)28-31-13-14-39-28)27(33)29(30,34)25-21(37-3)15-20(36-2)16-22(25)38-30/h4-16,23-24,27,33-34H,1-3H3/t23-,24+,27+,29-,30-/m0/s1
InChIKeyLPBCYHKBBWTRKY-KRWCHEGISA-N
XLogP4.30
TPSA107.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.61
LogP ≤ 54.30
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-thiazol-2-yl)methanone with MolForge

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Related Compounds

[(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
(1S,3R,3aS,8bR)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
CID 45488782
(1R,2R,3aR)-2-amino-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
CID 167066135
1,8b-dihydroxy-3a-(4-hydroxyphenyl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
CID 139416960
(1S,2S,3R,3aS,8bR)-1,8b-dihydroxy-3a-(4-hydroxyphenyl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
CID 155387362
methyl (1S,2S,3R,3aS,8bR)-1,6,8b-trihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate
CID 124670983
(1S,2S,3R,3aS,8bR)-6-(4-aminobutoxy)-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid
CID 129114315
(1R,2R,3S,3aR,8bS)-1-acetyloxy-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid
CID 44575584
(1R,2R,3S,3aS,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3-phenyl-3a-thiophen-2-yl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid
CID 102233435
(3aR,8bS)-3a-(3,4-dimethoxyphenyl)-1,8b-dihydroxy-6,8-dimethoxy-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
CID 129316971
(1R,9S,10R,11S,14S)-1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8,13-dioxatetracyclo[7.5.0.02,7.011,14]tetradeca-2(7),3,5-trien-12-one
CID 102128874
(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-3a-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
CID 10815847

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-thiazol-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-thiazol-2-yl)methanone (CID 56946321) 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-thiazol-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-thiazol-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-thiazol-2-yl)methanone is COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)c2nccs2)[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-thiazol-2-yl)methanone?
The InChIKey is LPBCYHKBBWTRKY-KRWCHEGISA-N. The full InChI is InChI=1S/C30H27NO7S/c1-35-19-11-9-18(10-12-19)30-24(17-7-5-4-6-8-17)23(26(32)28-31-13-14-39-28)27(33)29(30,34)25-21(37-3)15-20(36-2)16-22(25)38-30/h4-16,23-24,27,33-34H,1-3H3/t23-,24+,27+,29-,30-/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-thiazol-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-thiazol-2-yl)methanone has a molecular weight of 545.61 g/mol, XLogP of 4.30, 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-thiazol-2-yl)methanone is sourced from PubChem (CID 56946321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).