methyl (2R,3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-3-oxo-2-prop-1-en-2-yl-1,4,5,6,7,7a-hexahydroindene-2-carboxylate

C22H38O4Si — CID 56956555

IUPACmethyl (2R,3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-3-oxo-2-prop-1-en-2-yl-1,4,5,6,7,7a-hexahydroindene-2-carboxylate
SMILESC=C(C)[C@]1(C(=O)OC)C[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](C)[C@]2(C)C1=O
InChIInChI=1S/C22H38O4Si/c1-14(2)22(19(24)25-8)13-16-12-17(26-27(9,10)20(4,5)6)11-15(3)21(16,7)18(22)23/h15-17H,1,11-13H2,2-10H3/t15-,16+,17+,21+,22-/m1/s1
InChIKeyVQSMZKKBMSZCQA-KAIGNEPCSA-N
MW394.63 g/mol
LogP5.14
Rot. Bonds4

About methyl (2R,3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-3-oxo-2-prop-1-en-2-yl-1,4,5,6,7,7a-hexahydroindene-2-carboxylate

methyl (2R,3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-3-oxo-2-prop-1-en-2-yl-1,4,5,6,7,7a-hexahydroindene-2-carboxylate (PubChem CID 56956555) has the molecular formula C22H38O4Si and a molecular weight of 394.63 g/mol. Its IUPAC name is methyl (2R,3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-3-oxo-2-prop-1-en-2-yl-1,4,5,6,7,7a-hexahydroindene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-3-oxo-2-prop-1-en-2-yl-1,4,5,6,7,7a-hexahydroindene-2-carboxylate
PubChem CID56956555
Molecular FormulaC22H38O4Si
Molecular Weight394.63 g/mol
Exact Mass394.25
IUPAC Namemethyl (2R,3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-3-oxo-2-prop-1-en-2-yl-1,4,5,6,7,7a-hexahydroindene-2-carboxylate
SMILESC=C(C)[C@]1(C(=O)OC)C[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](C)[C@]2(C)C1=O
InChIInChI=1S/C22H38O4Si/c1-14(2)22(19(24)25-8)13-16-12-17(26-27(9,10)20(4,5)6)11-15(3)21(16,7)18(22)23/h15-17H,1,11-13H2,2-10H3/t15-,16+,17+,21+,22-/m1/s1
InChIKeyVQSMZKKBMSZCQA-KAIGNEPCSA-N
XLogP5.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.63
LogP ≤ 55.14
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 (2R,3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-3-oxo-2-prop-1-en-2-yl-1,4,5,6,7,7a-hexahydroindene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-3-oxo-2-prop-1-en-2-yl-1,4,5,6,7,7a-hexahydroindene-2-carboxylate?
The IUPAC name of methyl (2R,3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-3-oxo-2-prop-1-en-2-yl-1,4,5,6,7,7a-hexahydroindene-2-carboxylate (CID 56956555) is methyl (2R,3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-3-oxo-2-prop-1-en-2-yl-1,4,5,6,7,7a-hexahydroindene-2-carboxylate.
What is the SMILES notation for methyl (2R,3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-3-oxo-2-prop-1-en-2-yl-1,4,5,6,7,7a-hexahydroindene-2-carboxylate?
The canonical SMILES for methyl (2R,3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-3-oxo-2-prop-1-en-2-yl-1,4,5,6,7,7a-hexahydroindene-2-carboxylate is C=C(C)[C@]1(C(=O)OC)C[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](C)[C@]2(C)C1=O.
What is the InChIKey of methyl (2R,3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-3-oxo-2-prop-1-en-2-yl-1,4,5,6,7,7a-hexahydroindene-2-carboxylate?
The InChIKey is VQSMZKKBMSZCQA-KAIGNEPCSA-N. The full InChI is InChI=1S/C22H38O4Si/c1-14(2)22(19(24)25-8)13-16-12-17(26-27(9,10)20(4,5)6)11-15(3)21(16,7)18(22)23/h15-17H,1,11-13H2,2-10H3/t15-,16+,17+,21+,22-/m1/s1.
What are the key properties of methyl (2R,3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-3-oxo-2-prop-1-en-2-yl-1,4,5,6,7,7a-hexahydroindene-2-carboxylate?
methyl (2R,3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-3-oxo-2-prop-1-en-2-yl-1,4,5,6,7,7a-hexahydroindene-2-carboxylate has a molecular weight of 394.63 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-3-oxo-2-prop-1-en-2-yl-1,4,5,6,7,7a-hexahydroindene-2-carboxylate is sourced from PubChem (CID 56956555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).