[(1R,3R,5R,6aS,7S,8S,9R,10R,10aS)-10-hydroxy-9-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,3-dimethoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] butanoate

C35H46O9 — CID 127042757

IUPAC[(1R,3R,5R,6aS,7S,8S,9R,10R,10aS)-10-hydroxy-9-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,3-dimethoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] butanoate
SMILESC=CC(=C)CC[C@]1(C)[C@H](C)[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@@]23C(=C[C@H](OC(=O)CCC)C[C@@H]12)[C@H](OC)O[C@H]3OC
InChIInChI=1S/C35H46O9/c1-8-10-28(37)42-25-19-26-32(40-6)44-33(41-7)35(26)27(20-25)34(5,18-17-21(3)9-2)22(4)30(31(35)39)43-29(38)16-13-23-11-14-24(36)15-12-23/h9,11-16,19,22,25,27,30-33,36,39H,2-3,8,10,17-18,20H2,1,4-7H3/b16-13+/t22-,25+,27+,30-,31+,32-,33-,34-,35-/m1/s1
InChIKeyMEUTWFGYPNWBMX-HXVPHKPQSA-N
MW610.74 g/mol
LogP5.48
Rot. Bonds12

About [(1R,3R,5R,6aS,7S,8S,9R,10R,10aS)-10-hydroxy-9-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,3-dimethoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] butanoate

[(1R,3R,5R,6aS,7S,8S,9R,10R,10aS)-10-hydroxy-9-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,3-dimethoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] butanoate (PubChem CID 127042757) has the molecular formula C35H46O9 and a molecular weight of 610.74 g/mol. Its IUPAC name is [(1R,3R,5R,6aS,7S,8S,9R,10R,10aS)-10-hydroxy-9-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,3-dimethoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] butanoate.

Molecular Properties

Compound Name[(1R,3R,5R,6aS,7S,8S,9R,10R,10aS)-10-hydroxy-9-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,3-dimethoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] butanoate
PubChem CID127042757
Molecular FormulaC35H46O9
Molecular Weight610.74 g/mol
Exact Mass610.31
IUPAC Name[(1R,3R,5R,6aS,7S,8S,9R,10R,10aS)-10-hydroxy-9-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,3-dimethoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] butanoate
SMILESC=CC(=C)CC[C@]1(C)[C@H](C)[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@@]23C(=C[C@H](OC(=O)CCC)C[C@@H]12)[C@H](OC)O[C@H]3OC
InChIInChI=1S/C35H46O9/c1-8-10-28(37)42-25-19-26-32(40-6)44-33(41-7)35(26)27(20-25)34(5,18-17-21(3)9-2)22(4)30(31(35)39)43-29(38)16-13-23-11-14-24(36)15-12-23/h9,11-16,19,22,25,27,30-33,36,39H,2-3,8,10,17-18,20H2,1,4-7H3/b16-13+/t22-,25+,27+,30-,31+,32-,33-,34-,35-/m1/s1
InChIKeyMEUTWFGYPNWBMX-HXVPHKPQSA-N
XLogP5.48
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.74
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(1R,3R,5R,6aS,7S,8S,9R,10R,10aS)-10-hydroxy-9-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,3-dimethoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,5R,6aS,7S,8S,9R,10R,10aS)-10-hydroxy-9-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,3-dimethoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] butanoate?
The IUPAC name of [(1R,3R,5R,6aS,7S,8S,9R,10R,10aS)-10-hydroxy-9-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,3-dimethoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] butanoate (CID 127042757) is [(1R,3R,5R,6aS,7S,8S,9R,10R,10aS)-10-hydroxy-9-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,3-dimethoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] butanoate.
What is the SMILES notation for [(1R,3R,5R,6aS,7S,8S,9R,10R,10aS)-10-hydroxy-9-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,3-dimethoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] butanoate?
The canonical SMILES for [(1R,3R,5R,6aS,7S,8S,9R,10R,10aS)-10-hydroxy-9-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,3-dimethoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] butanoate is C=CC(=C)CC[C@]1(C)[C@H](C)[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@@]23C(=C[C@H](OC(=O)CCC)C[C@@H]12)[C@H](OC)O[C@H]3OC.
What is the InChIKey of [(1R,3R,5R,6aS,7S,8S,9R,10R,10aS)-10-hydroxy-9-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,3-dimethoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] butanoate?
The InChIKey is MEUTWFGYPNWBMX-HXVPHKPQSA-N. The full InChI is InChI=1S/C35H46O9/c1-8-10-28(37)42-25-19-26-32(40-6)44-33(41-7)35(26)27(20-25)34(5,18-17-21(3)9-2)22(4)30(31(35)39)43-29(38)16-13-23-11-14-24(36)15-12-23/h9,11-16,19,22,25,27,30-33,36,39H,2-3,8,10,17-18,20H2,1,4-7H3/b16-13+/t22-,25+,27+,30-,31+,32-,33-,34-,35-/m1/s1.
What are the key properties of [(1R,3R,5R,6aS,7S,8S,9R,10R,10aS)-10-hydroxy-9-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,3-dimethoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] butanoate?
[(1R,3R,5R,6aS,7S,8S,9R,10R,10aS)-10-hydroxy-9-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,3-dimethoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] butanoate has a molecular weight of 610.74 g/mol, XLogP of 5.48, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,5R,6aS,7S,8S,9R,10R,10aS)-10-hydroxy-9-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,3-dimethoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] butanoate is sourced from PubChem (CID 127042757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).