methyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]-4-[tert-butyl(diphenyl)silyl]oxy-3-oxobutanoate

C31H38O4Si — CID 102002828

IUPACmethyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]-4-[tert-butyl(diphenyl)silyl]oxy-3-oxobutanoate
SMILESC=C1CC[C@@]2(C)C=C[C@H](C(C(=O)CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C(=O)OC)[C@@H]12
InChIInChI=1S/C31H38O4Si/c1-22-17-19-31(5)20-18-25(28(22)31)27(29(33)34-6)26(32)21-35-36(30(2,3)4,23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16,18,20,25,27-28H,1,17,19,21H2,2-6H3/t25-,27?,28-,31+/m1/s1
InChIKeyJNJJZNJMWXQWLR-YTXDOLHBSA-N
MW502.73 g/mol
LogP5.08
Rot. Bonds8

About methyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]-4-[tert-butyl(diphenyl)silyl]oxy-3-oxobutanoate

methyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]-4-[tert-butyl(diphenyl)silyl]oxy-3-oxobutanoate (PubChem CID 102002828) has the molecular formula C31H38O4Si and a molecular weight of 502.73 g/mol. Its IUPAC name is methyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]-4-[tert-butyl(diphenyl)silyl]oxy-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]-4-[tert-butyl(diphenyl)silyl]oxy-3-oxobutanoate
PubChem CID102002828
Molecular FormulaC31H38O4Si
Molecular Weight502.73 g/mol
Exact Mass502.25
IUPAC Namemethyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]-4-[tert-butyl(diphenyl)silyl]oxy-3-oxobutanoate
SMILESC=C1CC[C@@]2(C)C=C[C@H](C(C(=O)CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C(=O)OC)[C@@H]12
InChIInChI=1S/C31H38O4Si/c1-22-17-19-31(5)20-18-25(28(22)31)27(29(33)34-6)26(32)21-35-36(30(2,3)4,23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16,18,20,25,27-28H,1,17,19,21H2,2-6H3/t25-,27?,28-,31+/m1/s1
InChIKeyJNJJZNJMWXQWLR-YTXDOLHBSA-N
XLogP5.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.73
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]-4-[tert-butyl(diphenyl)silyl]oxy-3-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]-4-[tert-butyl(diphenyl)silyl]oxy-3-oxobutanoate?
The IUPAC name of methyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]-4-[tert-butyl(diphenyl)silyl]oxy-3-oxobutanoate (CID 102002828) is methyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]-4-[tert-butyl(diphenyl)silyl]oxy-3-oxobutanoate.
What is the SMILES notation for methyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]-4-[tert-butyl(diphenyl)silyl]oxy-3-oxobutanoate?
The canonical SMILES for methyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]-4-[tert-butyl(diphenyl)silyl]oxy-3-oxobutanoate is C=C1CC[C@@]2(C)C=C[C@H](C(C(=O)CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C(=O)OC)[C@@H]12.
What is the InChIKey of methyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]-4-[tert-butyl(diphenyl)silyl]oxy-3-oxobutanoate?
The InChIKey is JNJJZNJMWXQWLR-YTXDOLHBSA-N. The full InChI is InChI=1S/C31H38O4Si/c1-22-17-19-31(5)20-18-25(28(22)31)27(29(33)34-6)26(32)21-35-36(30(2,3)4,23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16,18,20,25,27-28H,1,17,19,21H2,2-6H3/t25-,27?,28-,31+/m1/s1.
What are the key properties of methyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]-4-[tert-butyl(diphenyl)silyl]oxy-3-oxobutanoate?
methyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]-4-[tert-butyl(diphenyl)silyl]oxy-3-oxobutanoate has a molecular weight of 502.73 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]-4-[tert-butyl(diphenyl)silyl]oxy-3-oxobutanoate is sourced from PubChem (CID 102002828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).