diethyl 2-[(1aR,1bS,5aS,6aS)-1b-methyl-6-methylidene-3-oxo-1a,2,4,5,5a,6a-hexahydro-1H-cyclopropa[a]inden-4-yl]-2-acetyloxypropanedioate

C21H28O7 — CID 135035196

IUPACdiethyl 2-[(1aR,1bS,5aS,6aS)-1b-methyl-6-methylidene-3-oxo-1a,2,4,5,5a,6a-hexahydro-1H-cyclopropa[a]inden-4-yl]-2-acetyloxypropanedioate
SMILESC=C1[C@H]2C[C@H]2[C@]2(C)CC(=O)C(C(OC(C)=O)(C(=O)OCC)C(=O)OCC)C[C@@H]12
InChIInChI=1S/C21H28O7/c1-6-26-18(24)21(28-12(4)22,19(25)27-7-2)16-9-14-11(3)13-8-15(13)20(14,5)10-17(16)23/h13-16H,3,6-10H2,1-2,4-5H3/t13-,14+,15-,16?,20-/m1/s1
InChIKeyHMGWBOUYEGBHIA-CFRXEXMFSA-N
MW392.45 g/mol
LogP2.22
Rot. Bonds6

About diethyl 2-[(1aR,1bS,5aS,6aS)-1b-methyl-6-methylidene-3-oxo-1a,2,4,5,5a,6a-hexahydro-1H-cyclopropa[a]inden-4-yl]-2-acetyloxypropanedioate

diethyl 2-[(1aR,1bS,5aS,6aS)-1b-methyl-6-methylidene-3-oxo-1a,2,4,5,5a,6a-hexahydro-1H-cyclopropa[a]inden-4-yl]-2-acetyloxypropanedioate (PubChem CID 135035196) has the molecular formula C21H28O7 and a molecular weight of 392.45 g/mol. Its IUPAC name is diethyl 2-[(1aR,1bS,5aS,6aS)-1b-methyl-6-methylidene-3-oxo-1a,2,4,5,5a,6a-hexahydro-1H-cyclopropa[a]inden-4-yl]-2-acetyloxypropanedioate.

Molecular Properties

Compound Namediethyl 2-[(1aR,1bS,5aS,6aS)-1b-methyl-6-methylidene-3-oxo-1a,2,4,5,5a,6a-hexahydro-1H-cyclopropa[a]inden-4-yl]-2-acetyloxypropanedioate
PubChem CID135035196
Molecular FormulaC21H28O7
Molecular Weight392.45 g/mol
Exact Mass392.18
IUPAC Namediethyl 2-[(1aR,1bS,5aS,6aS)-1b-methyl-6-methylidene-3-oxo-1a,2,4,5,5a,6a-hexahydro-1H-cyclopropa[a]inden-4-yl]-2-acetyloxypropanedioate
SMILESC=C1[C@H]2C[C@H]2[C@]2(C)CC(=O)C(C(OC(C)=O)(C(=O)OCC)C(=O)OCC)C[C@@H]12
InChIInChI=1S/C21H28O7/c1-6-26-18(24)21(28-12(4)22,19(25)27-7-2)16-9-14-11(3)13-8-15(13)20(14,5)10-17(16)23/h13-16H,3,6-10H2,1-2,4-5H3/t13-,14+,15-,16?,20-/m1/s1
InChIKeyHMGWBOUYEGBHIA-CFRXEXMFSA-N
XLogP2.22
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze diethyl 2-[(1aR,1bS,5aS,6aS)-1b-methyl-6-methylidene-3-oxo-1a,2,4,5,5a,6a-hexahydro-1H-cyclopropa[a]inden-4-yl]-2-acetyloxypropanedioate with MolForge

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Related Compounds

5-O-tert-butyl 2-O,2-O'-diethyl 4-O-methyl (3aS,4R,5R,7aR)-7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate
CID 134947948
ethyl 2-[(1aR,1bS,5aS,6aS)-1b-methyl-6-methylidene-3-oxo-1a,2,4,5,5a,6a-hexahydro-1H-cyclopropa[a]inden-4-yl]-2-hydroxypropanoate
CID 56590308
ethyl 2-[(1aR,1bS,5aS,6aS)-1b-methyl-6-methylidene-3-oxo-1a,2,4,5,5a,6a-hexahydro-1H-cyclopropa[a]inden-4-yl]-2-acetyloxypropanoate
CID 56590309
5-O-tert-butyl 2-O,2-O'-diethyl 4-O-methyl 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate
CID 102113480
4-O,5-O-ditert-butyl 2-O,2-O'-diethyl 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate
CID 102113481
5-O-tert-butyl 2-O,2-O'-diethyl 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,5-tricarboxylate
CID 102113486

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1aR,1bS,5aS,6aS)-1b-methyl-6-methylidene-3-oxo-1a,2,4,5,5a,6a-hexahydro-1H-cyclopropa[a]inden-4-yl]-2-acetyloxypropanedioate?
The IUPAC name of diethyl 2-[(1aR,1bS,5aS,6aS)-1b-methyl-6-methylidene-3-oxo-1a,2,4,5,5a,6a-hexahydro-1H-cyclopropa[a]inden-4-yl]-2-acetyloxypropanedioate (CID 135035196) is diethyl 2-[(1aR,1bS,5aS,6aS)-1b-methyl-6-methylidene-3-oxo-1a,2,4,5,5a,6a-hexahydro-1H-cyclopropa[a]inden-4-yl]-2-acetyloxypropanedioate.
What is the SMILES notation for diethyl 2-[(1aR,1bS,5aS,6aS)-1b-methyl-6-methylidene-3-oxo-1a,2,4,5,5a,6a-hexahydro-1H-cyclopropa[a]inden-4-yl]-2-acetyloxypropanedioate?
The canonical SMILES for diethyl 2-[(1aR,1bS,5aS,6aS)-1b-methyl-6-methylidene-3-oxo-1a,2,4,5,5a,6a-hexahydro-1H-cyclopropa[a]inden-4-yl]-2-acetyloxypropanedioate is C=C1[C@H]2C[C@H]2[C@]2(C)CC(=O)C(C(OC(C)=O)(C(=O)OCC)C(=O)OCC)C[C@@H]12.
What is the InChIKey of diethyl 2-[(1aR,1bS,5aS,6aS)-1b-methyl-6-methylidene-3-oxo-1a,2,4,5,5a,6a-hexahydro-1H-cyclopropa[a]inden-4-yl]-2-acetyloxypropanedioate?
The InChIKey is HMGWBOUYEGBHIA-CFRXEXMFSA-N. The full InChI is InChI=1S/C21H28O7/c1-6-26-18(24)21(28-12(4)22,19(25)27-7-2)16-9-14-11(3)13-8-15(13)20(14,5)10-17(16)23/h13-16H,3,6-10H2,1-2,4-5H3/t13-,14+,15-,16?,20-/m1/s1.
What are the key properties of diethyl 2-[(1aR,1bS,5aS,6aS)-1b-methyl-6-methylidene-3-oxo-1a,2,4,5,5a,6a-hexahydro-1H-cyclopropa[a]inden-4-yl]-2-acetyloxypropanedioate?
diethyl 2-[(1aR,1bS,5aS,6aS)-1b-methyl-6-methylidene-3-oxo-1a,2,4,5,5a,6a-hexahydro-1H-cyclopropa[a]inden-4-yl]-2-acetyloxypropanedioate has a molecular weight of 392.45 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1aR,1bS,5aS,6aS)-1b-methyl-6-methylidene-3-oxo-1a,2,4,5,5a,6a-hexahydro-1H-cyclopropa[a]inden-4-yl]-2-acetyloxypropanedioate is sourced from PubChem (CID 135035196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).