methyl 7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-5-oxocyclopent-3-en-1-yl]-7-hydroxyhept-2-enoate

C29H50O5Si — CID 56627149

IUPACmethyl 7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-5-oxocyclopent-3-en-1-yl]-7-hydroxyhept-2-enoate
SMILESCCCCC(C)CC(C=CC1C=CC(=O)C1C(O)CCCC=CC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H50O5Si/c1-9-10-14-22(2)21-24(34-35(7,8)29(3,4)5)19-17-23-18-20-26(31)28(23)25(30)15-12-11-13-16-27(32)33-6/h13,16-20,22-25,28,30H,9-12,14-15,21H2,1-8H3
InChIKeyXHRBVPBLXFVPKJ-UHFFFAOYSA-N
MW506.80 g/mol
LogP6.78
Rot. Bonds15

About methyl 7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-5-oxocyclopent-3-en-1-yl]-7-hydroxyhept-2-enoate

methyl 7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-5-oxocyclopent-3-en-1-yl]-7-hydroxyhept-2-enoate (PubChem CID 56627149) has the molecular formula C29H50O5Si and a molecular weight of 506.80 g/mol. Its IUPAC name is methyl 7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-5-oxocyclopent-3-en-1-yl]-7-hydroxyhept-2-enoate.

Molecular Properties

Compound Namemethyl 7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-5-oxocyclopent-3-en-1-yl]-7-hydroxyhept-2-enoate
PubChem CID56627149
Molecular FormulaC29H50O5Si
Molecular Weight506.80 g/mol
Exact Mass506.34
IUPAC Namemethyl 7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-5-oxocyclopent-3-en-1-yl]-7-hydroxyhept-2-enoate
SMILESCCCCC(C)CC(C=CC1C=CC(=O)C1C(O)CCCC=CC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H50O5Si/c1-9-10-14-22(2)21-24(34-35(7,8)29(3,4)5)19-17-23-18-20-26(31)28(23)25(30)15-12-11-13-16-27(32)33-6/h13,16-20,22-25,28,30H,9-12,14-15,21H2,1-8H3
InChIKeyXHRBVPBLXFVPKJ-UHFFFAOYSA-N
XLogP6.78
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.80
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 methyl 7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-5-oxocyclopent-3-en-1-yl]-7-hydroxyhept-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-5-oxocyclopent-3-en-1-yl]-7-hydroxyhept-2-enoate?
The IUPAC name of methyl 7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-5-oxocyclopent-3-en-1-yl]-7-hydroxyhept-2-enoate (CID 56627149) is methyl 7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-5-oxocyclopent-3-en-1-yl]-7-hydroxyhept-2-enoate.
What is the SMILES notation for methyl 7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-5-oxocyclopent-3-en-1-yl]-7-hydroxyhept-2-enoate?
The canonical SMILES for methyl 7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-5-oxocyclopent-3-en-1-yl]-7-hydroxyhept-2-enoate is CCCCC(C)CC(C=CC1C=CC(=O)C1C(O)CCCC=CC(=O)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-5-oxocyclopent-3-en-1-yl]-7-hydroxyhept-2-enoate?
The InChIKey is XHRBVPBLXFVPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50O5Si/c1-9-10-14-22(2)21-24(34-35(7,8)29(3,4)5)19-17-23-18-20-26(31)28(23)25(30)15-12-11-13-16-27(32)33-6/h13,16-20,22-25,28,30H,9-12,14-15,21H2,1-8H3.
What are the key properties of methyl 7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-5-oxocyclopent-3-en-1-yl]-7-hydroxyhept-2-enoate?
methyl 7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-5-oxocyclopent-3-en-1-yl]-7-hydroxyhept-2-enoate has a molecular weight of 506.80 g/mol, XLogP of 6.78, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-5-oxocyclopent-3-en-1-yl]-7-hydroxyhept-2-enoate is sourced from PubChem (CID 56627149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).