dimethyl (2S,3R,6R,7S,9R,10S)-4,5-dimethylpentacyclo[4.4.0.02,4.03,8.05,7]decane-9,10-dicarboxylate

C16H20O4 — CID 124911141

IUPACdimethyl (2S,3R,6R,7S,9R,10S)-4,5-dimethylpentacyclo[4.4.0.02,4.03,8.05,7]decane-9,10-dicarboxylate
SMILESCOC(=O)[C@@H]1C2[C@@H]3[C@@H]4C([C@@H]5[C@H]2C5(C)C34C)[C@@H]1C(=O)OC
InChIInChI=1S/C16H20O4/c1-15-9-7-5(13(17)19-3)6(14(18)20-4)8(10(9)15)12-11(7)16(12,15)2/h5-12H,1-4H3/t5-,6+,7?,8?,9-,10+,11+,12-,15?,16?
InChIKeyJAJDGRWTMITQCP-OXQLYTCGSA-N
MW276.33 g/mol
LogP1.34
Rot. Bonds2

About dimethyl (2S,3R,6R,7S,9R,10S)-4,5-dimethylpentacyclo[4.4.0.02,4.03,8.05,7]decane-9,10-dicarboxylate

dimethyl (2S,3R,6R,7S,9R,10S)-4,5-dimethylpentacyclo[4.4.0.02,4.03,8.05,7]decane-9,10-dicarboxylate (PubChem CID 124911141) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is dimethyl (2S,3R,6R,7S,9R,10S)-4,5-dimethylpentacyclo[4.4.0.02,4.03,8.05,7]decane-9,10-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,3R,6R,7S,9R,10S)-4,5-dimethylpentacyclo[4.4.0.02,4.03,8.05,7]decane-9,10-dicarboxylate
PubChem CID124911141
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Namedimethyl (2S,3R,6R,7S,9R,10S)-4,5-dimethylpentacyclo[4.4.0.02,4.03,8.05,7]decane-9,10-dicarboxylate
SMILESCOC(=O)[C@@H]1C2[C@@H]3[C@@H]4C([C@@H]5[C@H]2C5(C)C34C)[C@@H]1C(=O)OC
InChIInChI=1S/C16H20O4/c1-15-9-7-5(13(17)19-3)6(14(18)20-4)8(10(9)15)12-11(7)16(12,15)2/h5-12H,1-4H3/t5-,6+,7?,8?,9-,10+,11+,12-,15?,16?
InChIKeyJAJDGRWTMITQCP-OXQLYTCGSA-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 (2S,3R,6R,7S,9R,10S)-4,5-dimethylpentacyclo[4.4.0.02,4.03,8.05,7]decane-9,10-dicarboxylate 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

tetramethyl (1R,2S,3S,4S,5S,6S,7R,8S)-tricyclo[4.2.2.02,5]dec-9-ene-3,4,7,8-tetracarboxylate
CID 129426302
dimethyl (10R,11S)-pentacyclo[5.4.0.02,4.03,9.06,8]undecane-10,11-dicarboxylate
CID 71127857
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 14,19-diiodoundecacyclo[9.9.0.01,5.02,12.02,18.03,7.06,10.08,12.011,15.013,17.016,20]icosane-4,9-dicarboxylate
CID 14869188
dimethyl (1R,2R,3R,4S,5R,6S,7R,8S,9S,10R)-hexacyclo[6.6.0.01,10.02,7.05,10.06,9]tetradecane-3,4-dicarboxylate
CID 124788715
dimethyl (1R,2S,3R,6R,7R,8R,9R,10S)-4-(acetyloxymethyl)pentacyclo[4.4.0.02,4.03,8.05,7]decane-9,10-dicarboxylate
CID 98555137
dimethyl (1S,2S,3R,6S,7R,8S,9S,10R)-4-(acetyloxymethyl)pentacyclo[4.4.0.02,4.03,8.05,7]decane-9,10-dicarboxylate
CID 124895825
dimethyl pentacyclo[6.4.0.02,10.03,7.04,9]dodecane-5,6-dicarboxylate
CID 90482461
dimethyl (1R,3S,5R,7R)-pentacyclo[5.4.1.03,10.05,9.08,11]dodecane-2,6-dicarboxylate
CID 99959650
methyl 3-bromo-2,2-dimethylcyclopropane-1-carboxylate
CID 549186
cis-(1R,3S)-3-methoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylic acid
CID 13041474

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,3R,6R,7S,9R,10S)-4,5-dimethylpentacyclo[4.4.0.02,4.03,8.05,7]decane-9,10-dicarboxylate?
The IUPAC name of 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) is dimethyl (2S,3R,6R,7S,9R,10S)-4,5-dimethylpentacyclo[4.4.0.02,4.03,8.05,7]decane-9,10-dicarboxylate.
What is the SMILES notation for dimethyl (2S,3R,6R,7S,9R,10S)-4,5-dimethylpentacyclo[4.4.0.02,4.03,8.05,7]decane-9,10-dicarboxylate?
The canonical SMILES for dimethyl (2S,3R,6R,7S,9R,10S)-4,5-dimethylpentacyclo[4.4.0.02,4.03,8.05,7]decane-9,10-dicarboxylate is COC(=O)[C@@H]1C2[C@@H]3[C@@H]4C([C@@H]5[C@H]2C5(C)C34C)[C@@H]1C(=O)OC.
What is the InChIKey of dimethyl (2S,3R,6R,7S,9R,10S)-4,5-dimethylpentacyclo[4.4.0.02,4.03,8.05,7]decane-9,10-dicarboxylate?
The InChIKey is JAJDGRWTMITQCP-OXQLYTCGSA-N. The full InChI is InChI=1S/C16H20O4/c1-15-9-7-5(13(17)19-3)6(14(18)20-4)8(10(9)15)12-11(7)16(12,15)2/h5-12H,1-4H3/t5-,6+,7?,8?,9-,10+,11+,12-,15?,16?.
What are the key properties of dimethyl (2S,3R,6R,7S,9R,10S)-4,5-dimethylpentacyclo[4.4.0.02,4.03,8.05,7]decane-9,10-dicarboxylate?
dimethyl (2S,3R,6R,7S,9R,10S)-4,5-dimethylpentacyclo[4.4.0.02,4.03,8.05,7]decane-9,10-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 (2S,3R,6R,7S,9R,10S)-4,5-dimethylpentacyclo[4.4.0.02,4.03,8.05,7]decane-9,10-dicarboxylate is sourced from PubChem (CID 124911141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).