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

C22H32O5 — CID 25131128

IUPACmethyl (1'S,3'S,3'aR,6'aS)-3'-but-3-enyl-5,5-dimethyl-2'-oxo-1'-prop-2-enylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate
SMILESC=CCC[C@@H]1C(=O)[C@@](CC=C)(C(=O)OC)[C@H]2CC3(C[C@@H]12)OCC(C)(C)CO3
InChIInChI=1S/C22H32O5/c1-6-8-9-15-16-11-21(26-13-20(3,4)14-27-21)12-17(16)22(10-7-2,18(15)23)19(24)25-5/h6-7,15-17H,1-2,8-14H2,3-5H3/t15-,16-,17-,22-/m0/s1
InChIKeyDTBFUDKDIOOECC-DOWNOZBLSA-N
MW376.49 g/mol
LogP3.68
Rot. Bonds6

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

methyl (1'S,3'S,3'aR,6'aS)-3'-but-3-enyl-5,5-dimethyl-2'-oxo-1'-prop-2-enylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate (PubChem CID 25131128) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is methyl (1'S,3'S,3'aR,6'aS)-3'-but-3-enyl-5,5-dimethyl-2'-oxo-1'-prop-2-enylspiro[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)-3'-but-3-enyl-5,5-dimethyl-2'-oxo-1'-prop-2-enylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate
PubChem CID25131128
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Namemethyl (1'S,3'S,3'aR,6'aS)-3'-but-3-enyl-5,5-dimethyl-2'-oxo-1'-prop-2-enylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate
SMILESC=CCC[C@@H]1C(=O)[C@@](CC=C)(C(=O)OC)[C@H]2CC3(C[C@@H]12)OCC(C)(C)CO3
InChIInChI=1S/C22H32O5/c1-6-8-9-15-16-11-21(26-13-20(3,4)14-27-21)12-17(16)22(10-7-2,18(15)23)19(24)25-5/h6-7,15-17H,1-2,8-14H2,3-5H3/t15-,16-,17-,22-/m0/s1
InChIKeyDTBFUDKDIOOECC-DOWNOZBLSA-N
XLogP3.68
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl (2S)-2-[(3'aR,6'aR)-2',2'-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,6a-tetrahydro-1H-pentalene]-3'a-yl]pent-4-enoate
CID 24754361
methyl (3aS,6R,6aS)-3a-hex-5-enyl-6-methoxy-3-oxo-1,2,4,5,6,6a-hexahydropentalene-2-carboxylate
CID 10108506
[3'aS-(3'aalpha,4'alpha,6'aalpha)]-Hexahydro-5,5-dimethyl-5'-oxo-spiro[1,3-dioxane-2,2'(1'H)-pentalene]-4'-carbo
CID 11000497
methyl (3aS,6aR)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate
CID 11832877
[3'aS-(3'aalpha,4'alpha,6'aalpha)]-Hexahydro-5,5-dimethyl-5'-oxo-spiro[1,3-dioxane-2,2'(1'H)-pentalene]-4'-carboxylicAcidMethylEster
CID 14130011
Diethyl 5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1,3-dicarboxylate
CID 19907097
ethyl (1R,3aR,6aS)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate
CID 22842575
methyl (3aR,6aS)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate
CID 101349377
dimethyl (3aR,6aS)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1,3-dicarboxylate
CID 146208532
Dimethyl 5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1,3-dicarboxylate
CID 146208533
methyl (3aS,6S,6aS)-3a-hex-5-enyl-6-methoxycarbonyloxy-3-oxo-1,2,4,5,6,6a-hexahydropentalene-2-carboxylate
CID 10427248
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

Frequently Asked Questions

What is the IUPAC name of methyl (1'S,3'S,3'aR,6'aS)-3'-but-3-enyl-5,5-dimethyl-2'-oxo-1'-prop-2-enylspiro[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)-3'-but-3-enyl-5,5-dimethyl-2'-oxo-1'-prop-2-enylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate (CID 25131128) is methyl (1'S,3'S,3'aR,6'aS)-3'-but-3-enyl-5,5-dimethyl-2'-oxo-1'-prop-2-enylspiro[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)-3'-but-3-enyl-5,5-dimethyl-2'-oxo-1'-prop-2-enylspiro[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)-3'-but-3-enyl-5,5-dimethyl-2'-oxo-1'-prop-2-enylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate is C=CCC[C@@H]1C(=O)[C@@](CC=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)-3'-but-3-enyl-5,5-dimethyl-2'-oxo-1'-prop-2-enylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate?
The InChIKey is DTBFUDKDIOOECC-DOWNOZBLSA-N. The full InChI is InChI=1S/C22H32O5/c1-6-8-9-15-16-11-21(26-13-20(3,4)14-27-21)12-17(16)22(10-7-2,18(15)23)19(24)25-5/h6-7,15-17H,1-2,8-14H2,3-5H3/t15-,16-,17-,22-/m0/s1.
What are the key properties of methyl (1'S,3'S,3'aR,6'aS)-3'-but-3-enyl-5,5-dimethyl-2'-oxo-1'-prop-2-enylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate?
methyl (1'S,3'S,3'aR,6'aS)-3'-but-3-enyl-5,5-dimethyl-2'-oxo-1'-prop-2-enylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate has a molecular weight of 376.49 g/mol, XLogP of 3.68, 6 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)-3'-but-3-enyl-5,5-dimethyl-2'-oxo-1'-prop-2-enylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate is sourced from PubChem (CID 25131128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).