dimethyl (3aR,4S,6Z,9aS)-5',5'-dimethylspiro[1,3,3a,4,5,8,9,9a-octahydrocyclopenta[8]annulene-2,2'-1,3-dioxane]-4,9-dicarboxylate

C20H30O6 — CID 102392538

IUPACdimethyl (3aR,4S,6Z,9aS)-5',5'-dimethylspiro[1,3,3a,4,5,8,9,9a-octahydrocyclopenta[8]annulene-2,2'-1,3-dioxane]-4,9-dicarboxylate
SMILESCOC(=O)C1C/C=C\C[C@H](C(=O)OC)[C@@H]2CC3(C[C@H]12)OCC(C)(C)CO3
InChIInChI=1S/C20H30O6/c1-19(2)11-25-20(26-12-19)9-15-13(17(21)23-3)7-5-6-8-14(16(15)10-20)18(22)24-4/h5-6,13-16H,7-12H2,1-4H3/b6-5-/t13-,14?,15-,16+/m0/s1
InChIKeyHIKMKHFXPCRXGA-ZUYIKGHHSA-N
MW366.45 g/mol
LogP2.71
Rot. Bonds2

About dimethyl (3aR,4S,6Z,9aS)-5',5'-dimethylspiro[1,3,3a,4,5,8,9,9a-octahydrocyclopenta[8]annulene-2,2'-1,3-dioxane]-4,9-dicarboxylate

dimethyl (3aR,4S,6Z,9aS)-5',5'-dimethylspiro[1,3,3a,4,5,8,9,9a-octahydrocyclopenta[8]annulene-2,2'-1,3-dioxane]-4,9-dicarboxylate (PubChem CID 102392538) has the molecular formula C20H30O6 and a molecular weight of 366.45 g/mol. Its IUPAC name is dimethyl (3aR,4S,6Z,9aS)-5',5'-dimethylspiro[1,3,3a,4,5,8,9,9a-octahydrocyclopenta[8]annulene-2,2'-1,3-dioxane]-4,9-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aR,4S,6Z,9aS)-5',5'-dimethylspiro[1,3,3a,4,5,8,9,9a-octahydrocyclopenta[8]annulene-2,2'-1,3-dioxane]-4,9-dicarboxylate
PubChem CID102392538
Molecular FormulaC20H30O6
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Namedimethyl (3aR,4S,6Z,9aS)-5',5'-dimethylspiro[1,3,3a,4,5,8,9,9a-octahydrocyclopenta[8]annulene-2,2'-1,3-dioxane]-4,9-dicarboxylate
SMILESCOC(=O)C1C/C=C\C[C@H](C(=O)OC)[C@@H]2CC3(C[C@H]12)OCC(C)(C)CO3
InChIInChI=1S/C20H30O6/c1-19(2)11-25-20(26-12-19)9-15-13(17(21)23-3)7-5-6-8-14(16(15)10-20)18(22)24-4/h5-6,13-16H,7-12H2,1-4H3/b6-5-/t13-,14?,15-,16+/m0/s1
InChIKeyHIKMKHFXPCRXGA-ZUYIKGHHSA-N
XLogP2.71
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze dimethyl (3aR,4S,6Z,9aS)-5',5'-dimethylspiro[1,3,3a,4,5,8,9,9a-octahydrocyclopenta[8]annulene-2,2'-1,3-dioxane]-4,9-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3aR,4S,6Z,9aS)-5',5'-dimethylspiro[1,3,3a,4,5,8,9,9a-octahydrocyclopenta[8]annulene-2,2'-1,3-dioxane]-4,9-dicarboxylate?
The IUPAC name of dimethyl (3aR,4S,6Z,9aS)-5',5'-dimethylspiro[1,3,3a,4,5,8,9,9a-octahydrocyclopenta[8]annulene-2,2'-1,3-dioxane]-4,9-dicarboxylate (CID 102392538) is dimethyl (3aR,4S,6Z,9aS)-5',5'-dimethylspiro[1,3,3a,4,5,8,9,9a-octahydrocyclopenta[8]annulene-2,2'-1,3-dioxane]-4,9-dicarboxylate.
What is the SMILES notation for dimethyl (3aR,4S,6Z,9aS)-5',5'-dimethylspiro[1,3,3a,4,5,8,9,9a-octahydrocyclopenta[8]annulene-2,2'-1,3-dioxane]-4,9-dicarboxylate?
The canonical SMILES for dimethyl (3aR,4S,6Z,9aS)-5',5'-dimethylspiro[1,3,3a,4,5,8,9,9a-octahydrocyclopenta[8]annulene-2,2'-1,3-dioxane]-4,9-dicarboxylate is COC(=O)C1C/C=C\C[C@H](C(=O)OC)[C@@H]2CC3(C[C@H]12)OCC(C)(C)CO3.
What is the InChIKey of dimethyl (3aR,4S,6Z,9aS)-5',5'-dimethylspiro[1,3,3a,4,5,8,9,9a-octahydrocyclopenta[8]annulene-2,2'-1,3-dioxane]-4,9-dicarboxylate?
The InChIKey is HIKMKHFXPCRXGA-ZUYIKGHHSA-N. The full InChI is InChI=1S/C20H30O6/c1-19(2)11-25-20(26-12-19)9-15-13(17(21)23-3)7-5-6-8-14(16(15)10-20)18(22)24-4/h5-6,13-16H,7-12H2,1-4H3/b6-5-/t13-,14?,15-,16+/m0/s1.
What are the key properties of dimethyl (3aR,4S,6Z,9aS)-5',5'-dimethylspiro[1,3,3a,4,5,8,9,9a-octahydrocyclopenta[8]annulene-2,2'-1,3-dioxane]-4,9-dicarboxylate?
dimethyl (3aR,4S,6Z,9aS)-5',5'-dimethylspiro[1,3,3a,4,5,8,9,9a-octahydrocyclopenta[8]annulene-2,2'-1,3-dioxane]-4,9-dicarboxylate has a molecular weight of 366.45 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aR,4S,6Z,9aS)-5',5'-dimethylspiro[1,3,3a,4,5,8,9,9a-octahydrocyclopenta[8]annulene-2,2'-1,3-dioxane]-4,9-dicarboxylate is sourced from PubChem (CID 102392538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).