tetramethyl (1R,2S,3S,4S,5S,6S,7R,8S)-tricyclo[4.2.2.02,5]dec-9-ene-3,4,7,8-tetracarboxylate

C18H22O8 — CID 129426302

IUPACtetramethyl (1R,2S,3S,4S,5S,6S,7R,8S)-tricyclo[4.2.2.02,5]dec-9-ene-3,4,7,8-tetracarboxylate
SMILESCOC(=O)[C@@H]1[C@H]2C=C[C@@H]([C@@H]1C(=O)OC)[C@@H]1[C@H](C(=O)OC)[C@@H](C(=O)OC)[C@@H]21
InChIInChI=1S/C18H22O8/c1-23-15(19)11-7-5-6-8(12(11)16(20)24-2)10-9(7)13(17(21)25-3)14(10)18(22)26-4/h5-14H,1-4H3/t7-,8+,9-,10-,11+,12-,13-,14-/m0/s1
InChIKeyJQGUHQBLGMFMLU-FXBRUWNDSA-N
MW366.37 g/mol
LogP0.20
Rot. Bonds4

About tetramethyl (1R,2S,3S,4S,5S,6S,7R,8S)-tricyclo[4.2.2.02,5]dec-9-ene-3,4,7,8-tetracarboxylate

tetramethyl (1R,2S,3S,4S,5S,6S,7R,8S)-tricyclo[4.2.2.02,5]dec-9-ene-3,4,7,8-tetracarboxylate (PubChem CID 129426302) has the molecular formula C18H22O8 and a molecular weight of 366.37 g/mol. Its IUPAC name is tetramethyl (1R,2S,3S,4S,5S,6S,7R,8S)-tricyclo[4.2.2.02,5]dec-9-ene-3,4,7,8-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl (1R,2S,3S,4S,5S,6S,7R,8S)-tricyclo[4.2.2.02,5]dec-9-ene-3,4,7,8-tetracarboxylate
PubChem CID129426302
Molecular FormulaC18H22O8
Molecular Weight366.37 g/mol
Exact Mass366.13
IUPAC Nametetramethyl (1R,2S,3S,4S,5S,6S,7R,8S)-tricyclo[4.2.2.02,5]dec-9-ene-3,4,7,8-tetracarboxylate
SMILESCOC(=O)[C@@H]1[C@H]2C=C[C@@H]([C@@H]1C(=O)OC)[C@@H]1[C@H](C(=O)OC)[C@@H](C(=O)OC)[C@@H]21
InChIInChI=1S/C18H22O8/c1-23-15(19)11-7-5-6-8(12(11)16(20)24-2)10-9(7)13(17(21)25-3)14(10)18(22)26-4/h5-14H,1-4H3/t7-,8+,9-,10-,11+,12-,13-,14-/m0/s1
InChIKeyJQGUHQBLGMFMLU-FXBRUWNDSA-N
XLogP0.20
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tetramethyl (1R,2S,3S,4S,5S,6S,7R,8S)-tricyclo[4.2.2.02,5]dec-9-ene-3,4,7,8-tetracarboxylate with MolForge

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Related Compounds

dimethyl (1R,2S,3R,4S,5S,6S,7S,8R)-3,4-dibromotricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate
CID 124922552
dimethyl (1S,2R,5S,6S,7S,8R)-3,4-dimethyltricyclo[4.2.2.02,5]deca-3,9-diene-7,8-dicarboxylate
CID 98555112
dimethyl (1R,2R,3S,4S,5R,6R,7S,8R)-3-chloro-4-(trichloromethyl)tricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate
CID 124837043
dimethyl (1S,2R,3S,4R,7R,8S)-7,8-dicyanobicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
CID 92526608
dimethyl (1R,2R,6S,7S,8R,9S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undec-10-ene-8,9-dicarboxylate
CID 11975792
(1S,2R,3S,4R,7R)-3-methoxycarbonyl-7-trimethylsilylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 10659550
dimethyl (10R,11S)-pentacyclo[5.4.0.02,4.03,9.06,8]undecane-10,11-dicarboxylate
CID 71127857
dimethyl (1R,2S,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 98044884
tetraethyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate
CID 12580813
dimethyl (8S,9R)-tetracyclo[4.3.0.02,4.03,7]nonane-8,9-dicarboxylate
CID 44723366
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
tetramethyl hexacyclo[8.4.1.13,8.02,9.04,7.011,14]hexadecane-5,6,12,13-tetracarboxylate
CID 139948153

Frequently Asked Questions

What is the IUPAC name of tetramethyl (1R,2S,3S,4S,5S,6S,7R,8S)-tricyclo[4.2.2.02,5]dec-9-ene-3,4,7,8-tetracarboxylate?
The IUPAC name of 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) is tetramethyl (1R,2S,3S,4S,5S,6S,7R,8S)-tricyclo[4.2.2.02,5]dec-9-ene-3,4,7,8-tetracarboxylate.
What is the SMILES notation for tetramethyl (1R,2S,3S,4S,5S,6S,7R,8S)-tricyclo[4.2.2.02,5]dec-9-ene-3,4,7,8-tetracarboxylate?
The canonical SMILES for tetramethyl (1R,2S,3S,4S,5S,6S,7R,8S)-tricyclo[4.2.2.02,5]dec-9-ene-3,4,7,8-tetracarboxylate is COC(=O)[C@@H]1[C@H]2C=C[C@@H]([C@@H]1C(=O)OC)[C@@H]1[C@H](C(=O)OC)[C@@H](C(=O)OC)[C@@H]21.
What is the InChIKey of tetramethyl (1R,2S,3S,4S,5S,6S,7R,8S)-tricyclo[4.2.2.02,5]dec-9-ene-3,4,7,8-tetracarboxylate?
The InChIKey is JQGUHQBLGMFMLU-FXBRUWNDSA-N. The full InChI is InChI=1S/C18H22O8/c1-23-15(19)11-7-5-6-8(12(11)16(20)24-2)10-9(7)13(17(21)25-3)14(10)18(22)26-4/h5-14H,1-4H3/t7-,8+,9-,10-,11+,12-,13-,14-/m0/s1.
What are the key properties of tetramethyl (1R,2S,3S,4S,5S,6S,7R,8S)-tricyclo[4.2.2.02,5]dec-9-ene-3,4,7,8-tetracarboxylate?
tetramethyl (1R,2S,3S,4S,5S,6S,7R,8S)-tricyclo[4.2.2.02,5]dec-9-ene-3,4,7,8-tetracarboxylate has a molecular weight of 366.37 g/mol, XLogP of 0.20, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl (1R,2S,3S,4S,5S,6S,7R,8S)-tricyclo[4.2.2.02,5]dec-9-ene-3,4,7,8-tetracarboxylate is sourced from PubChem (CID 129426302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).