[(1S,2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hex-5-enyl-3-[(E,3R,5S)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-5-methylnon-1-enyl]cyclopentyl] prop-2-enoate

C36H68O4Si2 — CID 88986042

IUPAC[(1S,2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hex-5-enyl-3-[(E,3R,5S)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-5-methylnon-1-enyl]cyclopentyl] prop-2-enoate
SMILESC=CCCCC[C@@H]1[C@@H](/C=C/[C@H](C[C@@H](C)CCCC)CC(C)(C)[Si](C)(C)O)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1OC(=O)C=C
InChIInChI=1S/C36H68O4Si2/c1-14-17-19-20-22-30-31(33(26-32(30)39-34(37)16-3)40-42(12,13)35(5,6)7)24-23-29(25-28(4)21-18-15-2)27-36(8,9)41(10,11)38/h14,16,23-24,28-33,38H,1,3,15,17-22,25-27H2,2,4-13H3/b24-23+/t28-,29+,30+,31+,32-,33+/m0/s1
InChIKeyHRJPPDIWFIBEJI-ZCRIRDNUSA-N
MW621.11 g/mol
LogP10.61
Rot. Bonds19

About [(1S,2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hex-5-enyl-3-[(E,3R,5S)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-5-methylnon-1-enyl]cyclopentyl] prop-2-enoate

[(1S,2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hex-5-enyl-3-[(E,3R,5S)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-5-methylnon-1-enyl]cyclopentyl] prop-2-enoate (PubChem CID 88986042) has the molecular formula C36H68O4Si2 and a molecular weight of 621.11 g/mol. Its IUPAC name is [(1S,2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hex-5-enyl-3-[(E,3R,5S)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-5-methylnon-1-enyl]cyclopentyl] prop-2-enoate.

Molecular Properties

Compound Name[(1S,2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hex-5-enyl-3-[(E,3R,5S)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-5-methylnon-1-enyl]cyclopentyl] prop-2-enoate
PubChem CID88986042
Molecular FormulaC36H68O4Si2
Molecular Weight621.11 g/mol
Exact Mass620.47
IUPAC Name[(1S,2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hex-5-enyl-3-[(E,3R,5S)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-5-methylnon-1-enyl]cyclopentyl] prop-2-enoate
SMILESC=CCCCC[C@@H]1[C@@H](/C=C/[C@H](C[C@@H](C)CCCC)CC(C)(C)[Si](C)(C)O)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1OC(=O)C=C
InChIInChI=1S/C36H68O4Si2/c1-14-17-19-20-22-30-31(33(26-32(30)39-34(37)16-3)40-42(12,13)35(5,6)7)24-23-29(25-28(4)21-18-15-2)27-36(8,9)41(10,11)38/h14,16,23-24,28-33,38H,1,3,15,17-22,25-27H2,2,4-13H3/b24-23+/t28-,29+,30+,31+,32-,33+/m0/s1
InChIKeyHRJPPDIWFIBEJI-ZCRIRDNUSA-N
XLogP10.61
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.11
LogP ≤ 510.61
H-Bond Donors ≤ 51
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'}

Analyze [(1S,2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hex-5-enyl-3-[(E,3R,5S)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-5-methylnon-1-enyl]cyclopentyl] prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hex-5-enyl-3-[(E,3R,5S)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-5-methylnon-1-enyl]cyclopentyl] prop-2-enoate?
The IUPAC name of [(1S,2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hex-5-enyl-3-[(E,3R,5S)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-5-methylnon-1-enyl]cyclopentyl] prop-2-enoate (CID 88986042) is [(1S,2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hex-5-enyl-3-[(E,3R,5S)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-5-methylnon-1-enyl]cyclopentyl] prop-2-enoate.
What is the SMILES notation for [(1S,2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hex-5-enyl-3-[(E,3R,5S)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-5-methylnon-1-enyl]cyclopentyl] prop-2-enoate?
The canonical SMILES for [(1S,2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hex-5-enyl-3-[(E,3R,5S)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-5-methylnon-1-enyl]cyclopentyl] prop-2-enoate is C=CCCCC[C@@H]1[C@@H](/C=C/[C@H](C[C@@H](C)CCCC)CC(C)(C)[Si](C)(C)O)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1OC(=O)C=C.
What is the InChIKey of [(1S,2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hex-5-enyl-3-[(E,3R,5S)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-5-methylnon-1-enyl]cyclopentyl] prop-2-enoate?
The InChIKey is HRJPPDIWFIBEJI-ZCRIRDNUSA-N. The full InChI is InChI=1S/C36H68O4Si2/c1-14-17-19-20-22-30-31(33(26-32(30)39-34(37)16-3)40-42(12,13)35(5,6)7)24-23-29(25-28(4)21-18-15-2)27-36(8,9)41(10,11)38/h14,16,23-24,28-33,38H,1,3,15,17-22,25-27H2,2,4-13H3/b24-23+/t28-,29+,30+,31+,32-,33+/m0/s1.
What are the key properties of [(1S,2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hex-5-enyl-3-[(E,3R,5S)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-5-methylnon-1-enyl]cyclopentyl] prop-2-enoate?
[(1S,2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hex-5-enyl-3-[(E,3R,5S)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-5-methylnon-1-enyl]cyclopentyl] prop-2-enoate has a molecular weight of 621.11 g/mol, XLogP of 10.61, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hex-5-enyl-3-[(E,3R,5S)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-5-methylnon-1-enyl]cyclopentyl] prop-2-enoate is sourced from PubChem (CID 88986042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).