[(1S,3S,5S,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-5-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] (E)-3-phenylprop-2-enoate

C33H40O8 — CID 14527006

IUPAC[(1S,3S,5S,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-5-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] (E)-3-phenylprop-2-enoate
SMILESC=C/C(C)=C/C[C@]1(C)[C@H]2C[C@H](O)C=C3[C@H](OC(C)=O)O[C@@H](OC(C)=O)[C@@]32[C@H](OC(=O)/C=C/c2ccccc2)C[C@@H]1C
InChIInChI=1S/C33H40O8/c1-7-20(2)15-16-32(6)21(3)17-28(40-29(37)14-13-24-11-9-8-10-12-24)33-26(18-25(36)19-27(32)33)30(38-22(4)34)41-31(33)39-23(5)35/h7-15,18,21,25,27-28,30-31,36H,1,16-17,19H2,2-6H3/b14-13+,20-15+/t21-,25+,27+,28+,30+,31+,32-,33-/m0/s1
InChIKeyYPXOUSATDOVBBH-YEUOXLKWSA-N
MW564.68 g/mol
LogP5.28
Rot. Bonds8

About [(1S,3S,5S,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-5-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] (E)-3-phenylprop-2-enoate

[(1S,3S,5S,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-5-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] (E)-3-phenylprop-2-enoate (PubChem CID 14527006) has the molecular formula C33H40O8 and a molecular weight of 564.68 g/mol. Its IUPAC name is [(1S,3S,5S,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-5-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(1S,3S,5S,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-5-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] (E)-3-phenylprop-2-enoate
PubChem CID14527006
Molecular FormulaC33H40O8
Molecular Weight564.68 g/mol
Exact Mass564.27
IUPAC Name[(1S,3S,5S,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-5-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] (E)-3-phenylprop-2-enoate
SMILESC=C/C(C)=C/C[C@]1(C)[C@H]2C[C@H](O)C=C3[C@H](OC(C)=O)O[C@@H](OC(C)=O)[C@@]32[C@H](OC(=O)/C=C/c2ccccc2)C[C@@H]1C
InChIInChI=1S/C33H40O8/c1-7-20(2)15-16-32(6)21(3)17-28(40-29(37)14-13-24-11-9-8-10-12-24)33-26(18-25(36)19-27(32)33)30(38-22(4)34)41-31(33)39-23(5)35/h7-15,18,21,25,27-28,30-31,36H,1,16-17,19H2,2-6H3/b14-13+,20-15+/t21-,25+,27+,28+,30+,31+,32-,33-/m0/s1
InChIKeyYPXOUSATDOVBBH-YEUOXLKWSA-N
XLogP5.28
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.68
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(1S,3S,5S,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-5-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] (E)-3-phenylprop-2-enoate with MolForge

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Related Compounds

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[(5R,6aS,7R,8R,10S,10aS)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-5-(2-methylpropanoyloxy)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] benzoate
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[(5R,6aS,7R,8R,10S,10aS)-1,3-diacetyloxy-7,8-dimethyl-5-(2-methylbutanoyloxy)-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] benzoate
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Symplocososide X
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Symplocososide Y
CID 44566496
[(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3-diacetyloxy-5-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] (E)-3-phenylprop-2-enoate
CID 76310905
[(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3-diacetyloxy-7-[2-(3,6-dihydro-1,2-dioxin-4-yl)ethyl]-5-hydroxy-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] (E)-3-phenylprop-2-enoate
CID 76318120
[(1S,3R,5S,6aS,7R,8R,10S,10aS)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (E)-3-phenylprop-2-enoate
CID 76328989
[(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

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,5S,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-5-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(1S,3S,5S,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-5-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] (E)-3-phenylprop-2-enoate (CID 14527006) is [(1S,3S,5S,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-5-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(1S,3S,5S,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-5-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(1S,3S,5S,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-5-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] (E)-3-phenylprop-2-enoate is C=C/C(C)=C/C[C@]1(C)[C@H]2C[C@H](O)C=C3[C@H](OC(C)=O)O[C@@H](OC(C)=O)[C@@]32[C@H](OC(=O)/C=C/c2ccccc2)C[C@@H]1C.
What is the InChIKey of [(1S,3S,5S,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-5-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] (E)-3-phenylprop-2-enoate?
The InChIKey is YPXOUSATDOVBBH-YEUOXLKWSA-N. The full InChI is InChI=1S/C33H40O8/c1-7-20(2)15-16-32(6)21(3)17-28(40-29(37)14-13-24-11-9-8-10-12-24)33-26(18-25(36)19-27(32)33)30(38-22(4)34)41-31(33)39-23(5)35/h7-15,18,21,25,27-28,30-31,36H,1,16-17,19H2,2-6H3/b14-13+,20-15+/t21-,25+,27+,28+,30+,31+,32-,33-/m0/s1.
What are the key properties of [(1S,3S,5S,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-5-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] (E)-3-phenylprop-2-enoate?
[(1S,3S,5S,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-5-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 564.68 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,5S,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-5-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 14527006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).