dimethyl 3-hydroxytetracyclo[5.4.1.02,6.08,11]dodecane-9,10-dicarboxylate

C16H22O5 — CID 139997119

IUPACdimethyl 3-hydroxytetracyclo[5.4.1.02,6.08,11]dodecane-9,10-dicarboxylate
SMILESCOC(=O)C1C(C(=O)OC)C2C3CC(C4CCC(O)C43)C12
InChIInChI=1S/C16H22O5/c1-20-15(18)13-11-7-5-8(10-6(7)3-4-9(10)17)12(11)14(13)16(19)21-2/h6-14,17H,3-5H2,1-2H3
InChIKeyFDEVFOPUGPTWET-UHFFFAOYSA-N
MW294.35 g/mol
LogP0.85
Rot. Bonds2

About dimethyl 3-hydroxytetracyclo[5.4.1.02,6.08,11]dodecane-9,10-dicarboxylate

dimethyl 3-hydroxytetracyclo[5.4.1.02,6.08,11]dodecane-9,10-dicarboxylate (PubChem CID 139997119) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is dimethyl 3-hydroxytetracyclo[5.4.1.02,6.08,11]dodecane-9,10-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-hydroxytetracyclo[5.4.1.02,6.08,11]dodecane-9,10-dicarboxylate
PubChem CID139997119
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Namedimethyl 3-hydroxytetracyclo[5.4.1.02,6.08,11]dodecane-9,10-dicarboxylate
SMILESCOC(=O)C1C(C(=O)OC)C2C3CC(C4CCC(O)C43)C12
InChIInChI=1S/C16H22O5/c1-20-15(18)13-11-7-5-8(10-6(7)3-4-9(10)17)12(11)14(13)16(19)21-2/h6-14,17H,3-5H2,1-2H3
InChIKeyFDEVFOPUGPTWET-UHFFFAOYSA-N
XLogP0.85
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
dimethyl (1R,6R,8S)-pentacyclo[6.4.1.13,6.02,7.09,12]tetradecane-10,11-dicarboxylate
CID 163320232
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 (1S,2S,3R,4S)-bicyclo[2.2.0]hexane-2,3-dicarboxylate
CID 94034772
dimethyl pentacyclo[6.4.0.02,10.03,7.04,9]dodecane-5,6-dicarboxylate
CID 90482461
methyl bicyclo[4.1.0]heptane-7-carboxylate
CID 534051
methyl (1S,2R,5R)-2-hydroxy-5-methylcyclopentane-1-carboxylate
CID 131850108
methyl (1R,3Z,5R,8S,9R)-5-hydroxybicyclo[6.1.0]non-3-ene-9-carboxylate
CID 171514693
methyl 3-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 130028820

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-hydroxytetracyclo[5.4.1.02,6.08,11]dodecane-9,10-dicarboxylate?
The IUPAC name of dimethyl 3-hydroxytetracyclo[5.4.1.02,6.08,11]dodecane-9,10-dicarboxylate (CID 139997119) is dimethyl 3-hydroxytetracyclo[5.4.1.02,6.08,11]dodecane-9,10-dicarboxylate.
What is the SMILES notation for dimethyl 3-hydroxytetracyclo[5.4.1.02,6.08,11]dodecane-9,10-dicarboxylate?
The canonical SMILES for dimethyl 3-hydroxytetracyclo[5.4.1.02,6.08,11]dodecane-9,10-dicarboxylate is COC(=O)C1C(C(=O)OC)C2C3CC(C4CCC(O)C43)C12.
What is the InChIKey of dimethyl 3-hydroxytetracyclo[5.4.1.02,6.08,11]dodecane-9,10-dicarboxylate?
The InChIKey is FDEVFOPUGPTWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-20-15(18)13-11-7-5-8(10-6(7)3-4-9(10)17)12(11)14(13)16(19)21-2/h6-14,17H,3-5H2,1-2H3.
What are the key properties of dimethyl 3-hydroxytetracyclo[5.4.1.02,6.08,11]dodecane-9,10-dicarboxylate?
dimethyl 3-hydroxytetracyclo[5.4.1.02,6.08,11]dodecane-9,10-dicarboxylate has a molecular weight of 294.35 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-hydroxytetracyclo[5.4.1.02,6.08,11]dodecane-9,10-dicarboxylate is sourced from PubChem (CID 139997119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).