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

C16H22O3 — CID 162983805

IUPACmethyl (2R)-2-[(1aR,1bS,4R,5aR,6aS)-1b-methyl-6-methylidene-3-oxo-1a,2,4,5,5a,6a-hexahydro-1H-cyclopropa[a]inden-4-yl]propanoate
SMILESC=C1[C@H]2C[C@H]2[C@]2(C)CC(=O)[C@@H]([C@@H](C)C(=O)OC)C[C@H]12
InChIInChI=1S/C16H22O3/c1-8-10-5-13(10)16(3)7-14(17)11(6-12(8)16)9(2)15(18)19-4/h9-13H,1,5-7H2,2-4H3/t9-,10-,11-,12-,13-,16-/m1/s1
InChIKeyRESXISAWLFUWHD-QLGOSXGJSA-N
MW262.35 g/mol
LogP2.60
Rot. Bonds2

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

methyl (2R)-2-[(1aR,1bS,4R,5aR,6aS)-1b-methyl-6-methylidene-3-oxo-1a,2,4,5,5a,6a-hexahydro-1H-cyclopropa[a]inden-4-yl]propanoate (PubChem CID 162983805) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is methyl (2R)-2-[(1aR,1bS,4R,5aR,6aS)-1b-methyl-6-methylidene-3-oxo-1a,2,4,5,5a,6a-hexahydro-1H-cyclopropa[a]inden-4-yl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(1aR,1bS,4R,5aR,6aS)-1b-methyl-6-methylidene-3-oxo-1a,2,4,5,5a,6a-hexahydro-1H-cyclopropa[a]inden-4-yl]propanoate
PubChem CID162983805
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Namemethyl (2R)-2-[(1aR,1bS,4R,5aR,6aS)-1b-methyl-6-methylidene-3-oxo-1a,2,4,5,5a,6a-hexahydro-1H-cyclopropa[a]inden-4-yl]propanoate
SMILESC=C1[C@H]2C[C@H]2[C@]2(C)CC(=O)[C@@H]([C@@H](C)C(=O)OC)C[C@H]12
InChIInChI=1S/C16H22O3/c1-8-10-5-13(10)16(3)7-14(17)11(6-12(8)16)9(2)15(18)19-4/h9-13H,1,5-7H2,2-4H3/t9-,10-,11-,12-,13-,16-/m1/s1
InChIKeyRESXISAWLFUWHD-QLGOSXGJSA-N
XLogP2.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl Betulonate
CID 10766700
(2R,6R)-methyl 6-((3R,3aR,5aS,6S,7S,9bR)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-2,3,3a,4,5,5a,6,7,8,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)-2-methyl-4-oxoheptanoate
CID 11049543
4,4-Dimethyl-3-oxochol-5-en-24-oic acid methyl ester
CID 13915902
methyl 3-[(1S,4S,5R,6R,8R,9R,10R)-5,9-dimethyl-4-prop-1-en-2-yl-5-tetracyclo[7.2.1.01,6.08,10]dodecanyl]propanoate
CID 44576135
methyl 3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-6,9a,9b-trimethyl-3-[(2S)-2-methyl-5-oxooxolan-2-yl]-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 76335695
methyl (2R,6R)-2-methyl-3-methylidene-6-[(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptanoate
CID 134154131
(1S,3R,4S,7R,9S,10R,12S)-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridecan-5-one
CID 101666175
methyl (1R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-10-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
CID 90670128
methyl 3-[(1S,4R,5R,8S,9S,12S,13R)-4,8-dimethyl-5-[(2R)-6-methyl-5-methylideneheptan-2-yl]-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoate
CID 13943215
methyl (3S)-3-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butanoate
CID 101544018
methyl 3-[(3S,4S,5R,8R,9R,10R,13R,14R,15S)-4,9,10,13-tetramethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoate
CID 162909070
methyl 3-[(3S,4S,5R,8S,9R,10R,13R,14R,15R)-4,9,10,13-tetramethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoate
CID 162909071

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(1aR,1bS,4R,5aR,6aS)-1b-methyl-6-methylidene-3-oxo-1a,2,4,5,5a,6a-hexahydro-1H-cyclopropa[a]inden-4-yl]propanoate?
The IUPAC name of methyl (2R)-2-[(1aR,1bS,4R,5aR,6aS)-1b-methyl-6-methylidene-3-oxo-1a,2,4,5,5a,6a-hexahydro-1H-cyclopropa[a]inden-4-yl]propanoate (CID 162983805) is methyl (2R)-2-[(1aR,1bS,4R,5aR,6aS)-1b-methyl-6-methylidene-3-oxo-1a,2,4,5,5a,6a-hexahydro-1H-cyclopropa[a]inden-4-yl]propanoate.
What is the SMILES notation for methyl (2R)-2-[(1aR,1bS,4R,5aR,6aS)-1b-methyl-6-methylidene-3-oxo-1a,2,4,5,5a,6a-hexahydro-1H-cyclopropa[a]inden-4-yl]propanoate?
The canonical SMILES for methyl (2R)-2-[(1aR,1bS,4R,5aR,6aS)-1b-methyl-6-methylidene-3-oxo-1a,2,4,5,5a,6a-hexahydro-1H-cyclopropa[a]inden-4-yl]propanoate is C=C1[C@H]2C[C@H]2[C@]2(C)CC(=O)[C@@H]([C@@H](C)C(=O)OC)C[C@H]12.
What is the InChIKey of methyl (2R)-2-[(1aR,1bS,4R,5aR,6aS)-1b-methyl-6-methylidene-3-oxo-1a,2,4,5,5a,6a-hexahydro-1H-cyclopropa[a]inden-4-yl]propanoate?
The InChIKey is RESXISAWLFUWHD-QLGOSXGJSA-N. The full InChI is InChI=1S/C16H22O3/c1-8-10-5-13(10)16(3)7-14(17)11(6-12(8)16)9(2)15(18)19-4/h9-13H,1,5-7H2,2-4H3/t9-,10-,11-,12-,13-,16-/m1/s1.
What are the key properties of methyl (2R)-2-[(1aR,1bS,4R,5aR,6aS)-1b-methyl-6-methylidene-3-oxo-1a,2,4,5,5a,6a-hexahydro-1H-cyclopropa[a]inden-4-yl]propanoate?
methyl (2R)-2-[(1aR,1bS,4R,5aR,6aS)-1b-methyl-6-methylidene-3-oxo-1a,2,4,5,5a,6a-hexahydro-1H-cyclopropa[a]inden-4-yl]propanoate has a molecular weight of 262.35 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(1aR,1bS,4R,5aR,6aS)-1b-methyl-6-methylidene-3-oxo-1a,2,4,5,5a,6a-hexahydro-1H-cyclopropa[a]inden-4-yl]propanoate is sourced from PubChem (CID 162983805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).