methyl (1S,3aS,4R,5R,5aR,8aR,8bS)-7-methoxy-5-[4-[(4-methoxyphenyl)methoxy]butyl]-1-methyl-2-oxo-4-prop-2-enyl-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate

C29H41NO7 — CID 11071334

IUPACmethyl (1S,3aS,4R,5R,5aR,8aR,8bS)-7-methoxy-5-[4-[(4-methoxyphenyl)methoxy]butyl]-1-methyl-2-oxo-4-prop-2-enyl-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate
SMILESC=CC[C@@H]1[C@@H](CCCCOCc2ccc(OC)cc2)[C@@H]2[C@H](CC(OC)N2C(=O)OC)[C@@H]2[C@H]1OC(=O)[C@H]2C
InChIInChI=1S/C29H41NO7/c1-6-9-22-21(10-7-8-15-36-17-19-11-13-20(33-3)14-12-19)26-23(25-18(2)28(31)37-27(22)25)16-24(34-4)30(26)29(32)35-5/h6,11-14,18,21-27H,1,7-10,15-17H2,2-5H3/t18-,21+,22+,23+,24?,25+,26+,27-/m0/s1
InChIKeyOISHYIIFMRTROJ-ZNYTZJLDSA-N
MW515.65 g/mol
LogP4.81
Rot. Bonds11

About methyl (1S,3aS,4R,5R,5aR,8aR,8bS)-7-methoxy-5-[4-[(4-methoxyphenyl)methoxy]butyl]-1-methyl-2-oxo-4-prop-2-enyl-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate

methyl (1S,3aS,4R,5R,5aR,8aR,8bS)-7-methoxy-5-[4-[(4-methoxyphenyl)methoxy]butyl]-1-methyl-2-oxo-4-prop-2-enyl-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate (PubChem CID 11071334) has the molecular formula C29H41NO7 and a molecular weight of 515.65 g/mol. Its IUPAC name is methyl (1S,3aS,4R,5R,5aR,8aR,8bS)-7-methoxy-5-[4-[(4-methoxyphenyl)methoxy]butyl]-1-methyl-2-oxo-4-prop-2-enyl-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3aS,4R,5R,5aR,8aR,8bS)-7-methoxy-5-[4-[(4-methoxyphenyl)methoxy]butyl]-1-methyl-2-oxo-4-prop-2-enyl-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate
PubChem CID11071334
Molecular FormulaC29H41NO7
Molecular Weight515.65 g/mol
Exact Mass515.29
IUPAC Namemethyl (1S,3aS,4R,5R,5aR,8aR,8bS)-7-methoxy-5-[4-[(4-methoxyphenyl)methoxy]butyl]-1-methyl-2-oxo-4-prop-2-enyl-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate
SMILESC=CC[C@@H]1[C@@H](CCCCOCc2ccc(OC)cc2)[C@@H]2[C@H](CC(OC)N2C(=O)OC)[C@@H]2[C@H]1OC(=O)[C@H]2C
InChIInChI=1S/C29H41NO7/c1-6-9-22-21(10-7-8-15-36-17-19-11-13-20(33-3)14-12-19)26-23(25-18(2)28(31)37-27(22)25)16-24(34-4)30(26)29(32)35-5/h6,11-14,18,21-27H,1,7-10,15-17H2,2-5H3/t18-,21+,22+,23+,24?,25+,26+,27-/m0/s1
InChIKeyOISHYIIFMRTROJ-ZNYTZJLDSA-N
XLogP4.81
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.65
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1S,3aS,4R,5R,5aR,8aR,8bS)-7-methoxy-5-[4-[(4-methoxyphenyl)methoxy]butyl]-1-methyl-2-oxo-4-prop-2-enyl-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate with MolForge

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Related Compounds

methyl (3aR,4R,5S,5aS,8aR,8bR)-7-hydroxy-4-iodo-5-[4-[(4-methoxyphenyl)methoxy]butyl]-2-oxo-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate
CID 10886316
2-[(3aR,4S,7R,7aR)-2-hydroxy-1-methoxycarbonyl-7-[4-[(4-methoxyphenyl)methoxy]butyl]-2,3,3a,4,7,7a-hexahydroindol-4-yl]acetic acid
CID 134872702
(2S,3S,8R,8aR)-8-[(4-methoxyphenyl)methoxy]-3-(2-methylprop-2-enyl)-2-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 139192238
benzyl (3aS,4R,5R,5aR,8aR,8bR)-2-oxo-4-prop-2-enyl-5-[4-tri(propan-2-yl)silyloxybutyl]-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate
CID 10940892
benzyl (1S,3aS,4R,5R,5aR,8aR,8bS)-4-ethenyl-1-methyl-2-oxo-5-[4-tri(propan-2-yl)silyloxybutyl]-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate
CID 11734586
2-O-tert-butyl 1-O-[(4-methoxyphenyl)methyl] 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 23074753
1-O-[(4-methoxyphenyl)methyl] 2-O-propyl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 23074769
1-O-[(4-methoxyphenyl)methyl] 2-O-(2-methylpropyl) 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 23074777
2-O-ethyl 1-O-[(4-methoxyphenyl)methyl] 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 23074791
2-O-butyl 1-O-[(4-methoxyphenyl)methyl] 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 23074805
1-O-[(4-methoxyphenyl)methyl] 2-O-methyl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 69195632
2-O-butan-2-yl 1-O-[(4-methoxyphenyl)methyl] 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 69196585

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3aS,4R,5R,5aR,8aR,8bS)-7-methoxy-5-[4-[(4-methoxyphenyl)methoxy]butyl]-1-methyl-2-oxo-4-prop-2-enyl-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate?
The IUPAC name of methyl (1S,3aS,4R,5R,5aR,8aR,8bS)-7-methoxy-5-[4-[(4-methoxyphenyl)methoxy]butyl]-1-methyl-2-oxo-4-prop-2-enyl-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate (CID 11071334) is methyl (1S,3aS,4R,5R,5aR,8aR,8bS)-7-methoxy-5-[4-[(4-methoxyphenyl)methoxy]butyl]-1-methyl-2-oxo-4-prop-2-enyl-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate.
What is the SMILES notation for methyl (1S,3aS,4R,5R,5aR,8aR,8bS)-7-methoxy-5-[4-[(4-methoxyphenyl)methoxy]butyl]-1-methyl-2-oxo-4-prop-2-enyl-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate?
The canonical SMILES for methyl (1S,3aS,4R,5R,5aR,8aR,8bS)-7-methoxy-5-[4-[(4-methoxyphenyl)methoxy]butyl]-1-methyl-2-oxo-4-prop-2-enyl-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate is C=CC[C@@H]1[C@@H](CCCCOCc2ccc(OC)cc2)[C@@H]2[C@H](CC(OC)N2C(=O)OC)[C@@H]2[C@H]1OC(=O)[C@H]2C.
What is the InChIKey of methyl (1S,3aS,4R,5R,5aR,8aR,8bS)-7-methoxy-5-[4-[(4-methoxyphenyl)methoxy]butyl]-1-methyl-2-oxo-4-prop-2-enyl-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate?
The InChIKey is OISHYIIFMRTROJ-ZNYTZJLDSA-N. The full InChI is InChI=1S/C29H41NO7/c1-6-9-22-21(10-7-8-15-36-17-19-11-13-20(33-3)14-12-19)26-23(25-18(2)28(31)37-27(22)25)16-24(34-4)30(26)29(32)35-5/h6,11-14,18,21-27H,1,7-10,15-17H2,2-5H3/t18-,21+,22+,23+,24?,25+,26+,27-/m0/s1.
What are the key properties of methyl (1S,3aS,4R,5R,5aR,8aR,8bS)-7-methoxy-5-[4-[(4-methoxyphenyl)methoxy]butyl]-1-methyl-2-oxo-4-prop-2-enyl-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate?
methyl (1S,3aS,4R,5R,5aR,8aR,8bS)-7-methoxy-5-[4-[(4-methoxyphenyl)methoxy]butyl]-1-methyl-2-oxo-4-prop-2-enyl-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate has a molecular weight of 515.65 g/mol, XLogP of 4.81, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3aS,4R,5R,5aR,8aR,8bS)-7-methoxy-5-[4-[(4-methoxyphenyl)methoxy]butyl]-1-methyl-2-oxo-4-prop-2-enyl-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate is sourced from PubChem (CID 11071334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).