methyl 5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C10H14O4 — CID 163690021

IUPACmethyl 5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCOC(=O)C1C2CC3OC(O)C1C3C2
InChIInChI=1S/C10H14O4/c1-13-9(11)7-4-2-5-6(3-4)14-10(12)8(5)7/h4-8,10,12H,2-3H2,1H3
InChIKeyJSEMSMPNYZDEEP-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.15
Rot. Bonds1

About methyl 5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

methyl 5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 163690021) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is methyl 5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Namemethyl 5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID163690021
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Namemethyl 5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCOC(=O)C1C2CC3OC(O)C1C3C2
InChIInChI=1S/C10H14O4/c1-13-9(11)7-4-2-5-6(3-4)14-10(12)8(5)7/h4-8,10,12H,2-3H2,1H3
InChIKeyJSEMSMPNYZDEEP-UHFFFAOYSA-N
XLogP0.15
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl (1R,3S,5R,7R)-pentacyclo[5.4.1.03,10.05,9.08,11]dodecane-2,6-dicarboxylate
CID 99959650
dimethyl 2,5-dihydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1,4-dicarboxylate
CID 15040134
dimethyl (8S,9R)-tetracyclo[4.3.0.02,4.03,7]nonane-8,9-dicarboxylate
CID 44723366
tetramethyl hexacyclo[8.4.1.13,8.02,9.04,7.011,14]hexadecane-5,6,12,13-tetracarboxylate
CID 139948153
dimethyl (10R,11S)-pentacyclo[5.4.0.02,4.03,9.06,8]undecane-10,11-dicarboxylate
CID 71127857
3,5,6-tris(methoxycarbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 20810647
dimethyl 5-ethenylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 67802456
dimethyl (1R,2R,4R,8R,9S,10S,11R,12S,13R,17R)-7,14-dioxopentacyclo[10.6.0.02,9.04,8.013,17]octadecane-10,11-dicarboxylate
CID 124793417
dimethyl (1R,6R,8S)-pentacyclo[6.4.1.13,6.02,7.09,12]tetradecane-10,11-dicarboxylate
CID 163320232
dimethyl (1S,2S,3R,4S)-bicyclo[2.2.0]hexane-2,3-dicarboxylate
CID 94034772
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
methyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate
CID 13173315

Frequently Asked Questions

What is the IUPAC name of methyl 5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of methyl 5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 163690021) is methyl 5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for methyl 5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for methyl 5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is COC(=O)C1C2CC3OC(O)C1C3C2.
What is the InChIKey of methyl 5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is JSEMSMPNYZDEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-13-9(11)7-4-2-5-6(3-4)14-10(12)8(5)7/h4-8,10,12H,2-3H2,1H3.
What are the key properties of methyl 5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
methyl 5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 198.22 g/mol, XLogP of 0.15, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 163690021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).