(E)-4-[(1R,2R,3aS,6aS)-2-[tert-butyl(dimethyl)silyl]oxy-5-[5-[(4-methoxyphenyl)methoxy]pentyl]-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-1-(3-methylphenyl)but-3-en-2-one

C38H54O4Si — CID 11992053

IUPAC(E)-4-[(1R,2R,3aS,6aS)-2-[tert-butyl(dimethyl)silyl]oxy-5-[5-[(4-methoxyphenyl)methoxy]pentyl]-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-1-(3-methylphenyl)but-3-en-2-one
SMILESCOc1ccc(COCCCCCC2=C[C@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](/C=C/C(=O)Cc4cccc(C)c4)[C@H]3C2)cc1
InChIInChI=1S/C38H54O4Si/c1-28-12-11-14-30(22-28)24-33(39)17-20-35-36-25-31(23-32(36)26-37(35)42-43(6,7)38(2,3)4)13-9-8-10-21-41-27-29-15-18-34(40-5)19-16-29/h11-12,14-20,22-23,32,35-37H,8-10,13,21,24-27H2,1-7H3/b20-17+/t32-,35+,36-,37+/m0/s1
InChIKeyGAIBELLFLBXETK-YRCKGHGXSA-N
MW602.93 g/mol
LogP9.42
Rot. Bonds15

About (E)-4-[(1R,2R,3aS,6aS)-2-[tert-butyl(dimethyl)silyl]oxy-5-[5-[(4-methoxyphenyl)methoxy]pentyl]-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-1-(3-methylphenyl)but-3-en-2-one

(E)-4-[(1R,2R,3aS,6aS)-2-[tert-butyl(dimethyl)silyl]oxy-5-[5-[(4-methoxyphenyl)methoxy]pentyl]-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-1-(3-methylphenyl)but-3-en-2-one (PubChem CID 11992053) has the molecular formula C38H54O4Si and a molecular weight of 602.93 g/mol. Its IUPAC name is (E)-4-[(1R,2R,3aS,6aS)-2-[tert-butyl(dimethyl)silyl]oxy-5-[5-[(4-methoxyphenyl)methoxy]pentyl]-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-1-(3-methylphenyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[(1R,2R,3aS,6aS)-2-[tert-butyl(dimethyl)silyl]oxy-5-[5-[(4-methoxyphenyl)methoxy]pentyl]-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-1-(3-methylphenyl)but-3-en-2-one
PubChem CID11992053
Molecular FormulaC38H54O4Si
Molecular Weight602.93 g/mol
Exact Mass602.38
IUPAC Name(E)-4-[(1R,2R,3aS,6aS)-2-[tert-butyl(dimethyl)silyl]oxy-5-[5-[(4-methoxyphenyl)methoxy]pentyl]-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-1-(3-methylphenyl)but-3-en-2-one
SMILESCOc1ccc(COCCCCCC2=C[C@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](/C=C/C(=O)Cc4cccc(C)c4)[C@H]3C2)cc1
InChIInChI=1S/C38H54O4Si/c1-28-12-11-14-30(22-28)24-33(39)17-20-35-36-25-31(23-32(36)26-37(35)42-43(6,7)38(2,3)4)13-9-8-10-21-41-27-29-15-18-34(40-5)19-16-29/h11-12,14-20,22-23,32,35-37H,8-10,13,21,24-27H2,1-7H3/b20-17+/t32-,35+,36-,37+/m0/s1
InChIKeyGAIBELLFLBXETK-YRCKGHGXSA-N
XLogP9.42
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.93
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(1R,2R,3aS,6aS)-2-[tert-butyl(dimethyl)silyl]oxy-5-[5-[(4-methoxyphenyl)methoxy]pentyl]-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-1-(3-methylphenyl)but-3-en-2-one?
The IUPAC name of (E)-4-[(1R,2R,3aS,6aS)-2-[tert-butyl(dimethyl)silyl]oxy-5-[5-[(4-methoxyphenyl)methoxy]pentyl]-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-1-(3-methylphenyl)but-3-en-2-one (CID 11992053) is (E)-4-[(1R,2R,3aS,6aS)-2-[tert-butyl(dimethyl)silyl]oxy-5-[5-[(4-methoxyphenyl)methoxy]pentyl]-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-1-(3-methylphenyl)but-3-en-2-one.
What is the SMILES notation for (E)-4-[(1R,2R,3aS,6aS)-2-[tert-butyl(dimethyl)silyl]oxy-5-[5-[(4-methoxyphenyl)methoxy]pentyl]-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-1-(3-methylphenyl)but-3-en-2-one?
The canonical SMILES for (E)-4-[(1R,2R,3aS,6aS)-2-[tert-butyl(dimethyl)silyl]oxy-5-[5-[(4-methoxyphenyl)methoxy]pentyl]-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-1-(3-methylphenyl)but-3-en-2-one is COc1ccc(COCCCCCC2=C[C@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](/C=C/C(=O)Cc4cccc(C)c4)[C@H]3C2)cc1.
What is the InChIKey of (E)-4-[(1R,2R,3aS,6aS)-2-[tert-butyl(dimethyl)silyl]oxy-5-[5-[(4-methoxyphenyl)methoxy]pentyl]-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-1-(3-methylphenyl)but-3-en-2-one?
The InChIKey is GAIBELLFLBXETK-YRCKGHGXSA-N. The full InChI is InChI=1S/C38H54O4Si/c1-28-12-11-14-30(22-28)24-33(39)17-20-35-36-25-31(23-32(36)26-37(35)42-43(6,7)38(2,3)4)13-9-8-10-21-41-27-29-15-18-34(40-5)19-16-29/h11-12,14-20,22-23,32,35-37H,8-10,13,21,24-27H2,1-7H3/b20-17+/t32-,35+,36-,37+/m0/s1.
What are the key properties of (E)-4-[(1R,2R,3aS,6aS)-2-[tert-butyl(dimethyl)silyl]oxy-5-[5-[(4-methoxyphenyl)methoxy]pentyl]-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-1-(3-methylphenyl)but-3-en-2-one?
(E)-4-[(1R,2R,3aS,6aS)-2-[tert-butyl(dimethyl)silyl]oxy-5-[5-[(4-methoxyphenyl)methoxy]pentyl]-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-1-(3-methylphenyl)but-3-en-2-one has a molecular weight of 602.93 g/mol, XLogP of 9.42, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(1R,2R,3aS,6aS)-2-[tert-butyl(dimethyl)silyl]oxy-5-[5-[(4-methoxyphenyl)methoxy]pentyl]-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-1-(3-methylphenyl)but-3-en-2-one is sourced from PubChem (CID 11992053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).