methyl (1'S,3'S,3'aR,6'aS)-5,5-dimethyl-2'-oxo-3'-prop-2-enyl-1'-(3-trimethylsilylprop-2-ynyl)spiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate

C24H36O5Si — CID 25131126

IUPACmethyl (1'S,3'S,3'aR,6'aS)-5,5-dimethyl-2'-oxo-3'-prop-2-enyl-1'-(3-trimethylsilylprop-2-ynyl)spiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate
SMILESC=CC[C@@H]1C(=O)[C@@](CC#C[Si](C)(C)C)(C(=O)OC)[C@H]2CC3(C[C@@H]12)OCC(C)(C)CO3
InChIInChI=1S/C24H36O5Si/c1-8-10-17-18-13-23(28-15-22(2,3)16-29-23)14-19(18)24(20(17)25,21(26)27-4)11-9-12-30(5,6)7/h8,17-19H,1,10-11,13-16H2,2-7H3/t17-,18-,19-,24-/m0/s1
InChIKeyHWVQWWFJXRTMBL-LYXWCMDISA-N
MW432.63 g/mol
LogP3.99
Rot. Bonds4

About methyl (1'S,3'S,3'aR,6'aS)-5,5-dimethyl-2'-oxo-3'-prop-2-enyl-1'-(3-trimethylsilylprop-2-ynyl)spiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate

methyl (1'S,3'S,3'aR,6'aS)-5,5-dimethyl-2'-oxo-3'-prop-2-enyl-1'-(3-trimethylsilylprop-2-ynyl)spiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate (PubChem CID 25131126) has the molecular formula C24H36O5Si and a molecular weight of 432.63 g/mol. Its IUPAC name is methyl (1'S,3'S,3'aR,6'aS)-5,5-dimethyl-2'-oxo-3'-prop-2-enyl-1'-(3-trimethylsilylprop-2-ynyl)spiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate.

Molecular Properties

Compound Namemethyl (1'S,3'S,3'aR,6'aS)-5,5-dimethyl-2'-oxo-3'-prop-2-enyl-1'-(3-trimethylsilylprop-2-ynyl)spiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate
PubChem CID25131126
Molecular FormulaC24H36O5Si
Molecular Weight432.63 g/mol
Exact Mass432.23
IUPAC Namemethyl (1'S,3'S,3'aR,6'aS)-5,5-dimethyl-2'-oxo-3'-prop-2-enyl-1'-(3-trimethylsilylprop-2-ynyl)spiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate
SMILESC=CC[C@@H]1C(=O)[C@@](CC#C[Si](C)(C)C)(C(=O)OC)[C@H]2CC3(C[C@@H]12)OCC(C)(C)CO3
InChIInChI=1S/C24H36O5Si/c1-8-10-17-18-13-23(28-15-22(2,3)16-29-23)14-19(18)24(20(17)25,21(26)27-4)11-9-12-30(5,6)7/h8,17-19H,1,10-11,13-16H2,2-7H3/t17-,18-,19-,24-/m0/s1
InChIKeyHWVQWWFJXRTMBL-LYXWCMDISA-N
XLogP3.99
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.63
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl (1'S,3'S,3'aR,6'aS)-5,5-dimethyl-2'-oxo-3'-prop-2-enyl-1'-(3-trimethylsilylprop-2-ynyl)spiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1'S,3'S,3'aR,6'aS)-5,5-dimethyl-2'-oxo-3'-prop-2-enyl-1'-(3-trimethylsilylprop-2-ynyl)spiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate?
The IUPAC name of methyl (1'S,3'S,3'aR,6'aS)-5,5-dimethyl-2'-oxo-3'-prop-2-enyl-1'-(3-trimethylsilylprop-2-ynyl)spiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate (CID 25131126) is methyl (1'S,3'S,3'aR,6'aS)-5,5-dimethyl-2'-oxo-3'-prop-2-enyl-1'-(3-trimethylsilylprop-2-ynyl)spiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate.
What is the SMILES notation for methyl (1'S,3'S,3'aR,6'aS)-5,5-dimethyl-2'-oxo-3'-prop-2-enyl-1'-(3-trimethylsilylprop-2-ynyl)spiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate?
The canonical SMILES for methyl (1'S,3'S,3'aR,6'aS)-5,5-dimethyl-2'-oxo-3'-prop-2-enyl-1'-(3-trimethylsilylprop-2-ynyl)spiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate is C=CC[C@@H]1C(=O)[C@@](CC#C[Si](C)(C)C)(C(=O)OC)[C@H]2CC3(C[C@@H]12)OCC(C)(C)CO3.
What is the InChIKey of methyl (1'S,3'S,3'aR,6'aS)-5,5-dimethyl-2'-oxo-3'-prop-2-enyl-1'-(3-trimethylsilylprop-2-ynyl)spiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate?
The InChIKey is HWVQWWFJXRTMBL-LYXWCMDISA-N. The full InChI is InChI=1S/C24H36O5Si/c1-8-10-17-18-13-23(28-15-22(2,3)16-29-23)14-19(18)24(20(17)25,21(26)27-4)11-9-12-30(5,6)7/h8,17-19H,1,10-11,13-16H2,2-7H3/t17-,18-,19-,24-/m0/s1.
What are the key properties of methyl (1'S,3'S,3'aR,6'aS)-5,5-dimethyl-2'-oxo-3'-prop-2-enyl-1'-(3-trimethylsilylprop-2-ynyl)spiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate?
methyl (1'S,3'S,3'aR,6'aS)-5,5-dimethyl-2'-oxo-3'-prop-2-enyl-1'-(3-trimethylsilylprop-2-ynyl)spiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate has a molecular weight of 432.63 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1'S,3'S,3'aR,6'aS)-5,5-dimethyl-2'-oxo-3'-prop-2-enyl-1'-(3-trimethylsilylprop-2-ynyl)spiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate is sourced from PubChem (CID 25131126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).