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

C17H24O4 — CID 56590308

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-hydroxypropanoate
SMILESC=C1[C@H]2C[C@H]2[C@]2(C)CC(=O)C(C(C)(O)C(=O)OCC)C[C@@H]12
InChIInChI=1S/C17H24O4/c1-5-21-15(19)17(4,20)13-7-11-9(2)10-6-12(10)16(11,3)8-14(13)18/h10-13,20H,2,5-8H2,1,3-4H3/t10-,11+,12-,13?,16-,17?/m1/s1
InChIKeyNXUCBJXGOIMRFY-PAPBIPEVSA-N
MW292.38 g/mol
LogP2.11
Rot. Bonds3

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-hydroxypropanoate

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 (PubChem CID 56590308) has the molecular formula C17H24O4 and a molecular weight of 292.38 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-hydroxypropanoate.

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-hydroxypropanoate
PubChem CID56590308
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
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-hydroxypropanoate
SMILESC=C1[C@H]2C[C@H]2[C@]2(C)CC(=O)C(C(C)(O)C(=O)OCC)C[C@@H]12
InChIInChI=1S/C17H24O4/c1-5-21-15(19)17(4,20)13-7-11-9(2)10-6-12(10)16(11,3)8-14(13)18/h10-13,20H,2,5-8H2,1,3-4H3/t10-,11+,12-,13?,16-,17?/m1/s1
InChIKeyNXUCBJXGOIMRFY-PAPBIPEVSA-N
XLogP2.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-hydroxypropanoate 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-hydroxypropanoate?
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-hydroxypropanoate (CID 56590308) 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-hydroxypropanoate.
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-hydroxypropanoate?
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-hydroxypropanoate is C=C1[C@H]2C[C@H]2[C@]2(C)CC(=O)C(C(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-hydroxypropanoate?
The InChIKey is NXUCBJXGOIMRFY-PAPBIPEVSA-N. The full InChI is InChI=1S/C17H24O4/c1-5-21-15(19)17(4,20)13-7-11-9(2)10-6-12(10)16(11,3)8-14(13)18/h10-13,20H,2,5-8H2,1,3-4H3/t10-,11+,12-,13?,16-,17?/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-hydroxypropanoate?
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 has a molecular weight of 292.38 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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-hydroxypropanoate is sourced from PubChem (CID 56590308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).