benzyl (3aS,6aR)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate

C21H26O5 — CID 54298428

IUPACbenzyl (3aS,6aR)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate
SMILESCC1(C)COC2(C[C@@H]3CC(=O)C(C(=O)OCc4ccccc4)[C@@H]3C2)OC1
InChIInChI=1S/C21H26O5/c1-20(2)12-25-21(26-13-20)9-15-8-17(22)18(16(15)10-21)19(23)24-11-14-6-4-3-5-7-14/h3-7,15-16,18H,8-13H2,1-2H3/t15-,16+,18?/m0/s1
InChIKeySCKWYPSQGWTXEC-SWQDIRLTSA-N
MW358.43 g/mol
LogP3.11
Rot. Bonds3

About benzyl (3aS,6aR)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate

benzyl (3aS,6aR)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate (PubChem CID 54298428) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is benzyl (3aS,6aR)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3aS,6aR)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate
PubChem CID54298428
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Namebenzyl (3aS,6aR)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate
SMILESCC1(C)COC2(C[C@@H]3CC(=O)C(C(=O)OCc4ccccc4)[C@@H]3C2)OC1
InChIInChI=1S/C21H26O5/c1-20(2)12-25-21(26-13-20)9-15-8-17(22)18(16(15)10-21)19(23)24-11-14-6-4-3-5-7-14/h3-7,15-16,18H,8-13H2,1-2H3/t15-,16+,18?/m0/s1
InChIKeySCKWYPSQGWTXEC-SWQDIRLTSA-N
XLogP3.11
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 11977365
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benzyl (1S,2S,5R)-2-hydroxy-2,5-dimethyl-3-oxocyclopentane-1-carboxylate
CID 139115738
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CID 170055279
benzyl (2S)-2-(hydroxymethyl)oxirane-2-carboxylate
CID 130249482
2-O-benzyl 7-O-methyl (1R,5S,7R)-9-methyl-3-oxo-9-azabicyclo[3.3.1]nonane-2,7-dicarboxylate
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CID 163299046
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CID 139984141
benzyl 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
CID 19783758
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Frequently Asked Questions

What is the IUPAC name of benzyl (3aS,6aR)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate?
The IUPAC name of benzyl (3aS,6aR)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate (CID 54298428) is benzyl (3aS,6aR)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate.
What is the SMILES notation for benzyl (3aS,6aR)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate?
The canonical SMILES for benzyl (3aS,6aR)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate is CC1(C)COC2(C[C@@H]3CC(=O)C(C(=O)OCc4ccccc4)[C@@H]3C2)OC1.
What is the InChIKey of benzyl (3aS,6aR)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate?
The InChIKey is SCKWYPSQGWTXEC-SWQDIRLTSA-N. The full InChI is InChI=1S/C21H26O5/c1-20(2)12-25-21(26-13-20)9-15-8-17(22)18(16(15)10-21)19(23)24-11-14-6-4-3-5-7-14/h3-7,15-16,18H,8-13H2,1-2H3/t15-,16+,18?/m0/s1.
What are the key properties of benzyl (3aS,6aR)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate?
benzyl (3aS,6aR)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate has a molecular weight of 358.43 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aS,6aR)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate is sourced from PubChem (CID 54298428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).