methyl (2R,3S,3aR,8bR)-6,8-dimethoxy-3a-(4-methoxyphenyl)-1-oxo-3-phenyl-8b-(prop-2-enylamino)-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxylate

C31H31NO7 — CID 155400176

IUPACmethyl (2R,3S,3aR,8bR)-6,8-dimethoxy-3a-(4-methoxyphenyl)-1-oxo-3-phenyl-8b-(prop-2-enylamino)-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxylate
SMILESC=CCN[C@@]12C(=O)[C@H](C(=O)OC)[C@@H](c3ccccc3)[C@]1(c1ccc(OC)cc1)Oc1cc(OC)cc(OC)c12
InChIInChI=1S/C31H31NO7/c1-6-16-32-30-27-23(37-4)17-22(36-3)18-24(27)39-31(30,20-12-14-21(35-2)15-13-20)26(19-10-8-7-9-11-19)25(28(30)33)29(34)38-5/h6-15,17-18,25-26,32H,1,16H2,2-5H3/t25-,26-,30+,31+/m1/s1
InChIKeySDPSCWKIAYCMBD-GJVGYNRESA-N
MW529.59 g/mol
LogP4.13
Rot. Bonds9

About methyl (2R,3S,3aR,8bR)-6,8-dimethoxy-3a-(4-methoxyphenyl)-1-oxo-3-phenyl-8b-(prop-2-enylamino)-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxylate

methyl (2R,3S,3aR,8bR)-6,8-dimethoxy-3a-(4-methoxyphenyl)-1-oxo-3-phenyl-8b-(prop-2-enylamino)-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxylate (PubChem CID 155400176) has the molecular formula C31H31NO7 and a molecular weight of 529.59 g/mol. Its IUPAC name is methyl (2R,3S,3aR,8bR)-6,8-dimethoxy-3a-(4-methoxyphenyl)-1-oxo-3-phenyl-8b-(prop-2-enylamino)-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,3aR,8bR)-6,8-dimethoxy-3a-(4-methoxyphenyl)-1-oxo-3-phenyl-8b-(prop-2-enylamino)-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxylate
PubChem CID155400176
Molecular FormulaC31H31NO7
Molecular Weight529.59 g/mol
Exact Mass529.21
IUPAC Namemethyl (2R,3S,3aR,8bR)-6,8-dimethoxy-3a-(4-methoxyphenyl)-1-oxo-3-phenyl-8b-(prop-2-enylamino)-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxylate
SMILESC=CCN[C@@]12C(=O)[C@H](C(=O)OC)[C@@H](c3ccccc3)[C@]1(c1ccc(OC)cc1)Oc1cc(OC)cc(OC)c12
InChIInChI=1S/C31H31NO7/c1-6-16-32-30-27-23(37-4)17-22(36-3)18-24(27)39-31(30,20-12-14-21(35-2)15-13-20)26(19-10-8-7-9-11-19)25(28(30)33)29(34)38-5/h6-15,17-18,25-26,32H,1,16H2,2-5H3/t25-,26-,30+,31+/m1/s1
InChIKeySDPSCWKIAYCMBD-GJVGYNRESA-N
XLogP4.13
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.59
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (2R,3S,3aR,8bR)-6,8-dimethoxy-3a-(4-methoxyphenyl)-1-oxo-3-phenyl-8b-(prop-2-enylamino)-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,3aR,8bR)-6,8-dimethoxy-3a-(4-methoxyphenyl)-1-oxo-3-phenyl-8b-(prop-2-enylamino)-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxylate?
The IUPAC name of methyl (2R,3S,3aR,8bR)-6,8-dimethoxy-3a-(4-methoxyphenyl)-1-oxo-3-phenyl-8b-(prop-2-enylamino)-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxylate (CID 155400176) is methyl (2R,3S,3aR,8bR)-6,8-dimethoxy-3a-(4-methoxyphenyl)-1-oxo-3-phenyl-8b-(prop-2-enylamino)-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxylate.
What is the SMILES notation for methyl (2R,3S,3aR,8bR)-6,8-dimethoxy-3a-(4-methoxyphenyl)-1-oxo-3-phenyl-8b-(prop-2-enylamino)-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxylate?
The canonical SMILES for methyl (2R,3S,3aR,8bR)-6,8-dimethoxy-3a-(4-methoxyphenyl)-1-oxo-3-phenyl-8b-(prop-2-enylamino)-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxylate is C=CCN[C@@]12C(=O)[C@H](C(=O)OC)[C@@H](c3ccccc3)[C@]1(c1ccc(OC)cc1)Oc1cc(OC)cc(OC)c12.
What is the InChIKey of methyl (2R,3S,3aR,8bR)-6,8-dimethoxy-3a-(4-methoxyphenyl)-1-oxo-3-phenyl-8b-(prop-2-enylamino)-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxylate?
The InChIKey is SDPSCWKIAYCMBD-GJVGYNRESA-N. The full InChI is InChI=1S/C31H31NO7/c1-6-16-32-30-27-23(37-4)17-22(36-3)18-24(27)39-31(30,20-12-14-21(35-2)15-13-20)26(19-10-8-7-9-11-19)25(28(30)33)29(34)38-5/h6-15,17-18,25-26,32H,1,16H2,2-5H3/t25-,26-,30+,31+/m1/s1.
What are the key properties of methyl (2R,3S,3aR,8bR)-6,8-dimethoxy-3a-(4-methoxyphenyl)-1-oxo-3-phenyl-8b-(prop-2-enylamino)-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxylate?
methyl (2R,3S,3aR,8bR)-6,8-dimethoxy-3a-(4-methoxyphenyl)-1-oxo-3-phenyl-8b-(prop-2-enylamino)-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxylate has a molecular weight of 529.59 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,3aR,8bR)-6,8-dimethoxy-3a-(4-methoxyphenyl)-1-oxo-3-phenyl-8b-(prop-2-enylamino)-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxylate is sourced from PubChem (CID 155400176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).