dimethyl (1R,3S,5R,7R)-pentacyclo[5.4.1.03,10.05,9.08,11]dodecane-2,6-dicarboxylate

C16H20O4 — CID 99959650

IUPACdimethyl (1R,3S,5R,7R)-pentacyclo[5.4.1.03,10.05,9.08,11]dodecane-2,6-dicarboxylate
SMILESCOC(=O)C1[C@@H]2C[C@@H]3C4C2C2C4[C@H](C[C@H]21)C3C(=O)OC
InChIInChI=1S/C16H20O4/c1-19-15(17)9-5-3-7-10(16(18)20-2)8-4-6(9)12-11(5)13(7)14(8)12/h5-14H,3-4H2,1-2H3/t5-,6-,7-,8+,9?,10?,11?,12?,13?,14?/m0/s1
InChIKeySCBCSFDSFNSKCV-BDOHTBPLSA-N
MW276.33 g/mol
LogP1.34
Rot. Bonds2

About dimethyl (1R,3S,5R,7R)-pentacyclo[5.4.1.03,10.05,9.08,11]dodecane-2,6-dicarboxylate

dimethyl (1R,3S,5R,7R)-pentacyclo[5.4.1.03,10.05,9.08,11]dodecane-2,6-dicarboxylate (PubChem CID 99959650) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is dimethyl (1R,3S,5R,7R)-pentacyclo[5.4.1.03,10.05,9.08,11]dodecane-2,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,3S,5R,7R)-pentacyclo[5.4.1.03,10.05,9.08,11]dodecane-2,6-dicarboxylate
PubChem CID99959650
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Namedimethyl (1R,3S,5R,7R)-pentacyclo[5.4.1.03,10.05,9.08,11]dodecane-2,6-dicarboxylate
SMILESCOC(=O)C1[C@@H]2C[C@@H]3C4C2C2C4[C@H](C[C@H]21)C3C(=O)OC
InChIInChI=1S/C16H20O4/c1-19-15(17)9-5-3-7-10(16(18)20-2)8-4-6(9)12-11(5)13(7)14(8)12/h5-14H,3-4H2,1-2H3/t5-,6-,7-,8+,9?,10?,11?,12?,13?,14?/m0/s1
InChIKeySCBCSFDSFNSKCV-BDOHTBPLSA-N
XLogP1.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze dimethyl (1R,3S,5R,7R)-pentacyclo[5.4.1.03,10.05,9.08,11]dodecane-2,6-dicarboxylate with MolForge

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Related Compounds

dimethyl (8S,9R)-tetracyclo[4.3.0.02,4.03,7]nonane-8,9-dicarboxylate
CID 44723366
dimethyl (10R,11S)-pentacyclo[5.4.0.02,4.03,9.06,8]undecane-10,11-dicarboxylate
CID 71127857
tetramethyl hexacyclo[8.4.1.13,8.02,9.04,7.011,14]hexadecane-5,6,12,13-tetracarboxylate
CID 139948153
dimethyl (1R,6R,8S)-pentacyclo[6.4.1.13,6.02,7.09,12]tetradecane-10,11-dicarboxylate
CID 163320232
3,5,6-tris(methoxycarbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 20810647
methyl methanesulfonate;tetramethyl 3-methylsulfonyloxypentacyclo[10.2.1.15,8.02,11.04,9]hexadecane-6,7,13,14-tetracarboxylate
CID 145412104
methyl bicyclo[4.1.0]heptane-7-carboxylate
CID 534051
dimethyl 2,5-dihydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1,4-dicarboxylate
CID 15040134
dimethyl 3-hydroxytetracyclo[5.4.1.02,6.08,11]dodecane-9,10-dicarboxylate
CID 139997119
dimethyl pentacyclo[6.4.0.02,10.03,7.04,9]dodecane-5,6-dicarboxylate
CID 90482461
dimethyl (1S,2S,3R,4S)-bicyclo[2.2.0]hexane-2,3-dicarboxylate
CID 94034772
methyl 3-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 130028820

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,3S,5R,7R)-pentacyclo[5.4.1.03,10.05,9.08,11]dodecane-2,6-dicarboxylate?
The IUPAC name of dimethyl (1R,3S,5R,7R)-pentacyclo[5.4.1.03,10.05,9.08,11]dodecane-2,6-dicarboxylate (CID 99959650) is dimethyl (1R,3S,5R,7R)-pentacyclo[5.4.1.03,10.05,9.08,11]dodecane-2,6-dicarboxylate.
What is the SMILES notation for dimethyl (1R,3S,5R,7R)-pentacyclo[5.4.1.03,10.05,9.08,11]dodecane-2,6-dicarboxylate?
The canonical SMILES for dimethyl (1R,3S,5R,7R)-pentacyclo[5.4.1.03,10.05,9.08,11]dodecane-2,6-dicarboxylate is COC(=O)C1[C@@H]2C[C@@H]3C4C2C2C4[C@H](C[C@H]21)C3C(=O)OC.
What is the InChIKey of dimethyl (1R,3S,5R,7R)-pentacyclo[5.4.1.03,10.05,9.08,11]dodecane-2,6-dicarboxylate?
The InChIKey is SCBCSFDSFNSKCV-BDOHTBPLSA-N. The full InChI is InChI=1S/C16H20O4/c1-19-15(17)9-5-3-7-10(16(18)20-2)8-4-6(9)12-11(5)13(7)14(8)12/h5-14H,3-4H2,1-2H3/t5-,6-,7-,8+,9?,10?,11?,12?,13?,14?/m0/s1.
What are the key properties of dimethyl (1R,3S,5R,7R)-pentacyclo[5.4.1.03,10.05,9.08,11]dodecane-2,6-dicarboxylate?
dimethyl (1R,3S,5R,7R)-pentacyclo[5.4.1.03,10.05,9.08,11]dodecane-2,6-dicarboxylate has a molecular weight of 276.33 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,3S,5R,7R)-pentacyclo[5.4.1.03,10.05,9.08,11]dodecane-2,6-dicarboxylate is sourced from PubChem (CID 99959650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).