methyl (3S,3aR,6aS)-5',5'-dimethyl-2-oxo-3-[(2-trimethylstannylcyclopenten-1-yl)methyl]spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate

C24H38O5Sn — CID 11049669

IUPACmethyl (3S,3aR,6aS)-5',5'-dimethyl-2-oxo-3-[(2-trimethylstannylcyclopenten-1-yl)methyl]spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate
SMILESCOC(=O)C1C(=O)[C@@H](CC2=C([Sn](C)(C)C)CCC2)[C@@H]2CC3(C[C@H]12)OCC(C)(C)CO3
InChIInChI=1S/C21H29O5.3CH3.Sn/c1-20(2)11-25-21(26-12-20)9-15-14(8-13-6-4-5-7-13)18(22)17(16(15)10-21)19(23)24-3;;;;/h14-17H,4-6,8-12H2,1-3H3;3*1H3;/t14-,15-,16-,17?;;;;/m0..../s1
InChIKeySPXQAQUDIAWOSW-UCQBBBHASA-N
MW525.27 g/mol
LogP4.52
Rot. Bonds4

About methyl (3S,3aR,6aS)-5',5'-dimethyl-2-oxo-3-[(2-trimethylstannylcyclopenten-1-yl)methyl]spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate

methyl (3S,3aR,6aS)-5',5'-dimethyl-2-oxo-3-[(2-trimethylstannylcyclopenten-1-yl)methyl]spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate (PubChem CID 11049669) has the molecular formula C24H38O5Sn and a molecular weight of 525.27 g/mol. Its IUPAC name is methyl (3S,3aR,6aS)-5',5'-dimethyl-2-oxo-3-[(2-trimethylstannylcyclopenten-1-yl)methyl]spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S,3aR,6aS)-5',5'-dimethyl-2-oxo-3-[(2-trimethylstannylcyclopenten-1-yl)methyl]spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate
PubChem CID11049669
Molecular FormulaC24H38O5Sn
Molecular Weight525.27 g/mol
Exact Mass526.17
IUPAC Namemethyl (3S,3aR,6aS)-5',5'-dimethyl-2-oxo-3-[(2-trimethylstannylcyclopenten-1-yl)methyl]spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate
SMILESCOC(=O)C1C(=O)[C@@H](CC2=C([Sn](C)(C)C)CCC2)[C@@H]2CC3(C[C@H]12)OCC(C)(C)CO3
InChIInChI=1S/C21H29O5.3CH3.Sn/c1-20(2)11-25-21(26-12-20)9-15-14(8-13-6-4-5-7-13)18(22)17(16(15)10-21)19(23)24-3;;;;/h14-17H,4-6,8-12H2,1-3H3;3*1H3;/t14-,15-,16-,17?;;;;/m0..../s1
InChIKeySPXQAQUDIAWOSW-UCQBBBHASA-N
XLogP4.52
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.27
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (3S,3aR,6aS)-5',5'-dimethyl-2-oxo-3-[(2-trimethylstannylcyclopenten-1-yl)methyl]spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,3aR,6aS)-5',5'-dimethyl-2-oxo-3-[(2-trimethylstannylcyclopenten-1-yl)methyl]spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate?
The IUPAC name of methyl (3S,3aR,6aS)-5',5'-dimethyl-2-oxo-3-[(2-trimethylstannylcyclopenten-1-yl)methyl]spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate (CID 11049669) is methyl (3S,3aR,6aS)-5',5'-dimethyl-2-oxo-3-[(2-trimethylstannylcyclopenten-1-yl)methyl]spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate.
What is the SMILES notation for methyl (3S,3aR,6aS)-5',5'-dimethyl-2-oxo-3-[(2-trimethylstannylcyclopenten-1-yl)methyl]spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate?
The canonical SMILES for methyl (3S,3aR,6aS)-5',5'-dimethyl-2-oxo-3-[(2-trimethylstannylcyclopenten-1-yl)methyl]spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate is COC(=O)C1C(=O)[C@@H](CC2=C([Sn](C)(C)C)CCC2)[C@@H]2CC3(C[C@H]12)OCC(C)(C)CO3.
What is the InChIKey of methyl (3S,3aR,6aS)-5',5'-dimethyl-2-oxo-3-[(2-trimethylstannylcyclopenten-1-yl)methyl]spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate?
The InChIKey is SPXQAQUDIAWOSW-UCQBBBHASA-N. The full InChI is InChI=1S/C21H29O5.3CH3.Sn/c1-20(2)11-25-21(26-12-20)9-15-14(8-13-6-4-5-7-13)18(22)17(16(15)10-21)19(23)24-3;;;;/h14-17H,4-6,8-12H2,1-3H3;3*1H3;/t14-,15-,16-,17?;;;;/m0..../s1.
What are the key properties of methyl (3S,3aR,6aS)-5',5'-dimethyl-2-oxo-3-[(2-trimethylstannylcyclopenten-1-yl)methyl]spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate?
methyl (3S,3aR,6aS)-5',5'-dimethyl-2-oxo-3-[(2-trimethylstannylcyclopenten-1-yl)methyl]spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate has a molecular weight of 525.27 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,3aR,6aS)-5',5'-dimethyl-2-oxo-3-[(2-trimethylstannylcyclopenten-1-yl)methyl]spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate is sourced from PubChem (CID 11049669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).