methyl (1S,2S,4S,5S,6R,7S,8S)-8-hydroxy-7-(hydroxymethyl)-2-methyltricyclo[3.2.2.02,4]nonane-6-carboxylate

C13H20O4 — CID 125035719

IUPACmethyl (1S,2S,4S,5S,6R,7S,8S)-8-hydroxy-7-(hydroxymethyl)-2-methyltricyclo[3.2.2.02,4]nonane-6-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](CO)[C@@H]2[C@@H](O)C[C@H]1[C@@H]1C[C@]21C
InChIInChI=1S/C13H20O4/c1-13-4-8(13)6-3-9(15)11(13)7(5-14)10(6)12(16)17-2/h6-11,14-15H,3-5H2,1-2H3/t6-,7+,8-,9-,10+,11+,13-/m0/s1
InChIKeyRFWRQVBIHHAQTK-ANIXMOSUSA-N
MW240.30 g/mol
LogP0.42
Rot. Bonds2

About methyl (1S,2S,4S,5S,6R,7S,8S)-8-hydroxy-7-(hydroxymethyl)-2-methyltricyclo[3.2.2.02,4]nonane-6-carboxylate

methyl (1S,2S,4S,5S,6R,7S,8S)-8-hydroxy-7-(hydroxymethyl)-2-methyltricyclo[3.2.2.02,4]nonane-6-carboxylate (PubChem CID 125035719) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is methyl (1S,2S,4S,5S,6R,7S,8S)-8-hydroxy-7-(hydroxymethyl)-2-methyltricyclo[3.2.2.02,4]nonane-6-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,4S,5S,6R,7S,8S)-8-hydroxy-7-(hydroxymethyl)-2-methyltricyclo[3.2.2.02,4]nonane-6-carboxylate
PubChem CID125035719
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namemethyl (1S,2S,4S,5S,6R,7S,8S)-8-hydroxy-7-(hydroxymethyl)-2-methyltricyclo[3.2.2.02,4]nonane-6-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](CO)[C@@H]2[C@@H](O)C[C@H]1[C@@H]1C[C@]21C
InChIInChI=1S/C13H20O4/c1-13-4-8(13)6-3-9(15)11(13)7(5-14)10(6)12(16)17-2/h6-11,14-15H,3-5H2,1-2H3/t6-,7+,8-,9-,10+,11+,13-/m0/s1
InChIKeyRFWRQVBIHHAQTK-ANIXMOSUSA-N
XLogP0.42
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (1S,2S,4S,5S,6R,7S,8S)-8-hydroxy-7-(hydroxymethyl)-2-methyltricyclo[3.2.2.02,4]nonane-6-carboxylate with MolForge

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Related Compounds

methyl (1S,2R,4R,5S,6R,7S,8S)-8-hydroxy-7-(hydroxymethyl)-2-methyltricyclo[3.2.2.02,4]nonane-6-carboxylate
CID 125035721
dimethyl 2,5-dihydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1,4-dicarboxylate
CID 15040134
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
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
dimethyl (1R,3S,5R,7R)-pentacyclo[5.4.1.03,10.05,9.08,11]dodecane-2,6-dicarboxylate
CID 99959650
dimethyl 2-methyltetracyclo[4.3.0.01,3.07,9]nonane-4,5-dicarboxylate
CID 123457711
dimethyl (1S,2S,3R,4S)-bicyclo[2.2.0]hexane-2,3-dicarboxylate
CID 94034772
dimethyl (1S,2S,4S,5S)-2-aminobicyclo[2.1.1]hexane-2,5-dicarboxylate
CID 10536541
dimethyl (8S,9R)-tetracyclo[4.3.0.02,4.03,7]nonane-8,9-dicarboxylate
CID 44723366
trans-dimethyl (1R,2R)-4-(hydroxymethyl)cyclopentane-1,2-dicarboxylate
CID 10330914
dimethyl (2S,3R,6R,7S,9R,10S)-4,5-dimethylpentacyclo[4.4.0.02,4.03,8.05,7]decane-9,10-dicarboxylate
CID 124911141
tetramethyl hexacyclo[8.4.1.13,8.02,9.04,7.011,14]hexadecane-5,6,12,13-tetracarboxylate
CID 139948153

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,4S,5S,6R,7S,8S)-8-hydroxy-7-(hydroxymethyl)-2-methyltricyclo[3.2.2.02,4]nonane-6-carboxylate?
The IUPAC name of methyl (1S,2S,4S,5S,6R,7S,8S)-8-hydroxy-7-(hydroxymethyl)-2-methyltricyclo[3.2.2.02,4]nonane-6-carboxylate (CID 125035719) is methyl (1S,2S,4S,5S,6R,7S,8S)-8-hydroxy-7-(hydroxymethyl)-2-methyltricyclo[3.2.2.02,4]nonane-6-carboxylate.
What is the SMILES notation for methyl (1S,2S,4S,5S,6R,7S,8S)-8-hydroxy-7-(hydroxymethyl)-2-methyltricyclo[3.2.2.02,4]nonane-6-carboxylate?
The canonical SMILES for methyl (1S,2S,4S,5S,6R,7S,8S)-8-hydroxy-7-(hydroxymethyl)-2-methyltricyclo[3.2.2.02,4]nonane-6-carboxylate is COC(=O)[C@H]1[C@@H](CO)[C@@H]2[C@@H](O)C[C@H]1[C@@H]1C[C@]21C.
What is the InChIKey of methyl (1S,2S,4S,5S,6R,7S,8S)-8-hydroxy-7-(hydroxymethyl)-2-methyltricyclo[3.2.2.02,4]nonane-6-carboxylate?
The InChIKey is RFWRQVBIHHAQTK-ANIXMOSUSA-N. The full InChI is InChI=1S/C13H20O4/c1-13-4-8(13)6-3-9(15)11(13)7(5-14)10(6)12(16)17-2/h6-11,14-15H,3-5H2,1-2H3/t6-,7+,8-,9-,10+,11+,13-/m0/s1.
What are the key properties of methyl (1S,2S,4S,5S,6R,7S,8S)-8-hydroxy-7-(hydroxymethyl)-2-methyltricyclo[3.2.2.02,4]nonane-6-carboxylate?
methyl (1S,2S,4S,5S,6R,7S,8S)-8-hydroxy-7-(hydroxymethyl)-2-methyltricyclo[3.2.2.02,4]nonane-6-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 0.42, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,4S,5S,6R,7S,8S)-8-hydroxy-7-(hydroxymethyl)-2-methyltricyclo[3.2.2.02,4]nonane-6-carboxylate is sourced from PubChem (CID 125035719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).