dimethyl (8S,9R)-tetracyclo[4.3.0.02,4.03,7]nonane-8,9-dicarboxylate

C13H16O4 — CID 44723366

IUPACdimethyl (8S,9R)-tetracyclo[4.3.0.02,4.03,7]nonane-8,9-dicarboxylate
SMILESCOC(=O)[C@@H]1C2C3CC4C2C4C3[C@@H]1C(=O)OC
InChIInChI=1S/C13H16O4/c1-16-12(14)10-8-5-3-4-6(8)7(4)9(5)11(10)13(15)17-2/h4-11H,3H2,1-2H3/t4?,5?,6?,7?,8?,9?,10-,11+
InChIKeyBHHCQXDSMJXUAB-NFICZJMRSA-N
MW236.27 g/mol
LogP0.71
Rot. Bonds2

About dimethyl (8S,9R)-tetracyclo[4.3.0.02,4.03,7]nonane-8,9-dicarboxylate

dimethyl (8S,9R)-tetracyclo[4.3.0.02,4.03,7]nonane-8,9-dicarboxylate (PubChem CID 44723366) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is dimethyl (8S,9R)-tetracyclo[4.3.0.02,4.03,7]nonane-8,9-dicarboxylate.

Molecular Properties

Compound Namedimethyl (8S,9R)-tetracyclo[4.3.0.02,4.03,7]nonane-8,9-dicarboxylate
PubChem CID44723366
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namedimethyl (8S,9R)-tetracyclo[4.3.0.02,4.03,7]nonane-8,9-dicarboxylate
SMILESCOC(=O)[C@@H]1C2C3CC4C2C4C3[C@@H]1C(=O)OC
InChIInChI=1S/C13H16O4/c1-16-12(14)10-8-5-3-4-6(8)7(4)9(5)11(10)13(15)17-2/h4-11H,3H2,1-2H3/t4?,5?,6?,7?,8?,9?,10-,11+
InChIKeyBHHCQXDSMJXUAB-NFICZJMRSA-N
XLogP0.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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,3S,5R,7R)-pentacyclo[5.4.1.03,10.05,9.08,11]dodecane-2,6-dicarboxylate
CID 99959650
dimethyl (1R,6R,8S)-pentacyclo[6.4.1.13,6.02,7.09,12]tetradecane-10,11-dicarboxylate
CID 163320232
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
3,5,6-tris(methoxycarbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 20810647
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
methyl (8R,9S)-9-[(4-fluorophenyl)methylamino]tetracyclo[4.3.0.02,4.03,7]nonane-8-carboxylate
CID 71040960
methyl bicyclo[4.1.0]heptane-7-carboxylate
CID 534051
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

Frequently Asked Questions

What is the IUPAC name of dimethyl (8S,9R)-tetracyclo[4.3.0.02,4.03,7]nonane-8,9-dicarboxylate?
The IUPAC name of dimethyl (8S,9R)-tetracyclo[4.3.0.02,4.03,7]nonane-8,9-dicarboxylate (CID 44723366) is dimethyl (8S,9R)-tetracyclo[4.3.0.02,4.03,7]nonane-8,9-dicarboxylate.
What is the SMILES notation for dimethyl (8S,9R)-tetracyclo[4.3.0.02,4.03,7]nonane-8,9-dicarboxylate?
The canonical SMILES for dimethyl (8S,9R)-tetracyclo[4.3.0.02,4.03,7]nonane-8,9-dicarboxylate is COC(=O)[C@@H]1C2C3CC4C2C4C3[C@@H]1C(=O)OC.
What is the InChIKey of dimethyl (8S,9R)-tetracyclo[4.3.0.02,4.03,7]nonane-8,9-dicarboxylate?
The InChIKey is BHHCQXDSMJXUAB-NFICZJMRSA-N. The full InChI is InChI=1S/C13H16O4/c1-16-12(14)10-8-5-3-4-6(8)7(4)9(5)11(10)13(15)17-2/h4-11H,3H2,1-2H3/t4?,5?,6?,7?,8?,9?,10-,11+.
What are the key properties of dimethyl (8S,9R)-tetracyclo[4.3.0.02,4.03,7]nonane-8,9-dicarboxylate?
dimethyl (8S,9R)-tetracyclo[4.3.0.02,4.03,7]nonane-8,9-dicarboxylate has a molecular weight of 236.27 g/mol, XLogP of 0.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (8S,9R)-tetracyclo[4.3.0.02,4.03,7]nonane-8,9-dicarboxylate is sourced from PubChem (CID 44723366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).