methyl (1S,1aS,1bR,5S,5aR,6aR)-5-hydroxy-1b-methyl-1a,2,3,4,5,5a,6,6a-octahydro-1H-cyclopropa[a]indene-1-carboxylate

C13H20O3 — CID 53474437

IUPACmethyl (1S,1aS,1bR,5S,5aR,6aR)-5-hydroxy-1b-methyl-1a,2,3,4,5,5a,6,6a-octahydro-1H-cyclopropa[a]indene-1-carboxylate
SMILESCOC(=O)[C@H]1[C@@H]2C[C@H]3[C@@H](O)CCC[C@]3(C)[C@@H]21
InChIInChI=1S/C13H20O3/c1-13-5-3-4-9(14)8(13)6-7-10(11(7)13)12(15)16-2/h7-11,14H,3-6H2,1-2H3/t7-,8-,9-,10-,11-,13-/m0/s1
InChIKeyMRKDMPDGMIFMJB-DOGLMFTRSA-N
MW224.30 g/mol
LogP1.59
Rot. Bonds1

About methyl (1S,1aS,1bR,5S,5aR,6aR)-5-hydroxy-1b-methyl-1a,2,3,4,5,5a,6,6a-octahydro-1H-cyclopropa[a]indene-1-carboxylate

methyl (1S,1aS,1bR,5S,5aR,6aR)-5-hydroxy-1b-methyl-1a,2,3,4,5,5a,6,6a-octahydro-1H-cyclopropa[a]indene-1-carboxylate (PubChem CID 53474437) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is methyl (1S,1aS,1bR,5S,5aR,6aR)-5-hydroxy-1b-methyl-1a,2,3,4,5,5a,6,6a-octahydro-1H-cyclopropa[a]indene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,1aS,1bR,5S,5aR,6aR)-5-hydroxy-1b-methyl-1a,2,3,4,5,5a,6,6a-octahydro-1H-cyclopropa[a]indene-1-carboxylate
PubChem CID53474437
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Namemethyl (1S,1aS,1bR,5S,5aR,6aR)-5-hydroxy-1b-methyl-1a,2,3,4,5,5a,6,6a-octahydro-1H-cyclopropa[a]indene-1-carboxylate
SMILESCOC(=O)[C@H]1[C@@H]2C[C@H]3[C@@H](O)CCC[C@]3(C)[C@@H]21
InChIInChI=1S/C13H20O3/c1-13-5-3-4-9(14)8(13)6-7-10(11(7)13)12(15)16-2/h7-11,14H,3-6H2,1-2H3/t7-,8-,9-,10-,11-,13-/m0/s1
InChIKeyMRKDMPDGMIFMJB-DOGLMFTRSA-N
XLogP1.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (1S,1aS,1bR,5S,5aR,6aR)-5-hydroxy-1b-methyl-1a,2,3,4,5,5a,6,6a-octahydro-1H-cyclopropa[a]indene-1-carboxylate 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 (1S,2S,4R,5S,6S,7S,10S,11R,14R,16R,17R)-17-methoxy-7,11-dimethylhexacyclo[8.8.0.02,7.04,6.011,16.014,16]octadecane-5-carboxylate
CID 101349282
cis-methyl (1S,6R)-6-hydroxy-2,2-dimethylcyclohexane-1-carboxylate
CID 129362753
methyl (1R,2R,6R,7R,8S)-2-methyl-10-oxotricyclo[4.4.0.02,8]decane-7-carboxylate
CID 10609055
dimethyl 2,5-dihydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1,4-dicarboxylate
CID 15040134
trimethyl (1S,2S,4aR,4bR,8aR,9R,10S,10aS)-2,9,10-trihydroxy-4a-methyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-1,7,7-tricarboxylate
CID 11133728
methyl (1S,3aS,4R,7aS)-1-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate
CID 118606151
methyl (1S,2R,4R,5S,6R,7S,8S)-8-hydroxy-7-(hydroxymethyl)-2-methyltricyclo[3.2.2.02,4]nonane-6-carboxylate
CID 125035721
methyl (1S,2S,4S,5S,6R,7S,8S)-8-hydroxy-7-(hydroxymethyl)-2-methyltricyclo[3.2.2.02,4]nonane-6-carboxylate
CID 125035719
methyl bicyclo[4.1.0]heptane-7-carboxylate
CID 534051
dimethyl (1S,2S,3R,4S)-bicyclo[2.2.0]hexane-2,3-dicarboxylate
CID 94034772
dimethyl 2-methyltetracyclo[4.3.0.01,3.07,9]nonane-4,5-dicarboxylate
CID 123457711
methyl (1S,2R,4aS,8aR)-2-hydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carboxylate
CID 101048562

Frequently Asked Questions

What is the IUPAC name of methyl (1S,1aS,1bR,5S,5aR,6aR)-5-hydroxy-1b-methyl-1a,2,3,4,5,5a,6,6a-octahydro-1H-cyclopropa[a]indene-1-carboxylate?
The IUPAC name of methyl (1S,1aS,1bR,5S,5aR,6aR)-5-hydroxy-1b-methyl-1a,2,3,4,5,5a,6,6a-octahydro-1H-cyclopropa[a]indene-1-carboxylate (CID 53474437) is methyl (1S,1aS,1bR,5S,5aR,6aR)-5-hydroxy-1b-methyl-1a,2,3,4,5,5a,6,6a-octahydro-1H-cyclopropa[a]indene-1-carboxylate.
What is the SMILES notation for methyl (1S,1aS,1bR,5S,5aR,6aR)-5-hydroxy-1b-methyl-1a,2,3,4,5,5a,6,6a-octahydro-1H-cyclopropa[a]indene-1-carboxylate?
The canonical SMILES for methyl (1S,1aS,1bR,5S,5aR,6aR)-5-hydroxy-1b-methyl-1a,2,3,4,5,5a,6,6a-octahydro-1H-cyclopropa[a]indene-1-carboxylate is COC(=O)[C@H]1[C@@H]2C[C@H]3[C@@H](O)CCC[C@]3(C)[C@@H]21.
What is the InChIKey of methyl (1S,1aS,1bR,5S,5aR,6aR)-5-hydroxy-1b-methyl-1a,2,3,4,5,5a,6,6a-octahydro-1H-cyclopropa[a]indene-1-carboxylate?
The InChIKey is MRKDMPDGMIFMJB-DOGLMFTRSA-N. The full InChI is InChI=1S/C13H20O3/c1-13-5-3-4-9(14)8(13)6-7-10(11(7)13)12(15)16-2/h7-11,14H,3-6H2,1-2H3/t7-,8-,9-,10-,11-,13-/m0/s1.
What are the key properties of methyl (1S,1aS,1bR,5S,5aR,6aR)-5-hydroxy-1b-methyl-1a,2,3,4,5,5a,6,6a-octahydro-1H-cyclopropa[a]indene-1-carboxylate?
methyl (1S,1aS,1bR,5S,5aR,6aR)-5-hydroxy-1b-methyl-1a,2,3,4,5,5a,6,6a-octahydro-1H-cyclopropa[a]indene-1-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 1.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,1aS,1bR,5S,5aR,6aR)-5-hydroxy-1b-methyl-1a,2,3,4,5,5a,6,6a-octahydro-1H-cyclopropa[a]indene-1-carboxylate is sourced from PubChem (CID 53474437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).