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

C19H26O5 — CID 56590309

IUPACethyl 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
SMILESC=C1[C@H]2C[C@H]2[C@]2(C)CC(=O)C(C(C)(OC(C)=O)C(=O)OCC)C[C@@H]12
InChIInChI=1S/C19H26O5/c1-6-23-17(22)19(5,24-11(3)20)15-8-13-10(2)12-7-14(12)18(13,4)9-16(15)21/h12-15H,2,6-9H2,1,3-5H3/t12-,13+,14-,15?,18-,19?/m1/s1
InChIKeyAIQBXMNYCWHEMZ-VWFYOKLSSA-N
MW334.41 g/mol
LogP2.68
Rot. Bonds4

About 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

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 (PubChem CID 56590309) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID56590309
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Nameethyl 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
SMILESC=C1[C@H]2C[C@H]2[C@]2(C)CC(=O)C(C(C)(OC(C)=O)C(=O)OCC)C[C@@H]12
InChIInChI=1S/C19H26O5/c1-6-23-17(22)19(5,24-11(3)20)15-8-13-10(2)12-7-14(12)18(13,4)9-16(15)21/h12-15H,2,6-9H2,1,3-5H3/t12-,13+,14-,15?,18-,19?/m1/s1
InChIKeyAIQBXMNYCWHEMZ-VWFYOKLSSA-N
XLogP2.68
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1[C@H]2C[C@H]2[C@]2(C)CC(=O)C(C(C)(OC(C)=O)C(=O)OCC)C[C@@H]12.
What is the InChIKey of 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?
The InChIKey is AIQBXMNYCWHEMZ-VWFYOKLSSA-N. The full InChI is InChI=1S/C19H26O5/c1-6-23-17(22)19(5,24-11(3)20)15-8-13-10(2)12-7-14(12)18(13,4)9-16(15)21/h12-15H,2,6-9H2,1,3-5H3/t12-,13+,14-,15?,18-,19?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 334.41 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 56590309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).