dimethyl (1R,4S,7R,8S,9R)-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-5,6-dicarboxylate

C16H16O4 — CID 134979385

IUPACdimethyl (1R,4S,7R,8S,9R)-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-5,6-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@H]2C3C4C5C=C[C@H]4[C@H]2[C@@H]5[C@H]13
InChIInChI=1S/C16H16O4/c1-19-15(17)13-11-8-5-3-4-6-7(5)10(11)12(9(6)8)14(13)16(18)20-2/h3-12H,1-2H3/t5-,6?,7?,8+,9-,10?,11-,12+/m1/s1
InChIKeyXRAWORWDCDAGNT-KCZYEIQWSA-N
MW272.30 g/mol
LogP1.18
Rot. Bonds2

About dimethyl (1R,4S,7R,8S,9R)-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-5,6-dicarboxylate

dimethyl (1R,4S,7R,8S,9R)-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-5,6-dicarboxylate (PubChem CID 134979385) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is dimethyl (1R,4S,7R,8S,9R)-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-5,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,4S,7R,8S,9R)-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-5,6-dicarboxylate
PubChem CID134979385
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Namedimethyl (1R,4S,7R,8S,9R)-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-5,6-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@H]2C3C4C5C=C[C@H]4[C@H]2[C@@H]5[C@H]13
InChIInChI=1S/C16H16O4/c1-19-15(17)13-11-8-5-3-4-6-7(5)10(11)12(9(6)8)14(13)16(18)20-2/h3-12H,1-2H3/t5-,6?,7?,8+,9-,10?,11-,12+/m1/s1
InChIKeyXRAWORWDCDAGNT-KCZYEIQWSA-N
XLogP1.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,2,4-Methenopentalene-5,6-dicarboxylic acid, 1,2,3,3a,4,6a-hexahydro-, dimethyl ester
CID 380724
Dimethyl tetracyclo[5.4.1.02,6.08,11]dodeca-3,9-diene-9,10-dicarboxylate
CID 59449156
Tricyclo[5.2.1.0(2,6)]deca-3,6-diene-8,9-dicarboxylic acid, 4-methyl-, dimethyl ester, endo-
CID 556753
Bicyclo[2.2.1]heptan-2-carboxylic acid, 5-(2-methoxy-2-oxoethylidene)-, methyl ester
CID 5372424
(1-Methylcyclopent-2-en-1-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 22967746
(1-Ethylcyclopent-2-en-1-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 22967750
(1-Ethylcyclopent-2-en-1-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 22967752
(1-Ethylcyclopent-2-en-1-yl) 5,6-dimethyl-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-carboxylate
CID 54060243
dimethyl (E)-but-2-enedioate;dimethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylate
CID 54392777
methyl (1R,3R,4S)-3-[3-[(1R,2S,4S)-3-methoxycarbonyl-2-bicyclo[2.2.1]hept-5-enyl]cyclopentyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59062189
Methyl 2-[5-(2-methoxy-2-oxoethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl]acetate
CID 59748165
Methyl 4-methyltricyclo[5.2.1.02,6]deca-3,8-diene-3-carboxylate
CID 68935145

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,4S,7R,8S,9R)-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-5,6-dicarboxylate?
The IUPAC name of dimethyl (1R,4S,7R,8S,9R)-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-5,6-dicarboxylate (CID 134979385) is dimethyl (1R,4S,7R,8S,9R)-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-5,6-dicarboxylate.
What is the SMILES notation for dimethyl (1R,4S,7R,8S,9R)-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-5,6-dicarboxylate?
The canonical SMILES for dimethyl (1R,4S,7R,8S,9R)-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-5,6-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@H]2C3C4C5C=C[C@H]4[C@H]2[C@@H]5[C@H]13.
What is the InChIKey of dimethyl (1R,4S,7R,8S,9R)-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-5,6-dicarboxylate?
The InChIKey is XRAWORWDCDAGNT-KCZYEIQWSA-N. The full InChI is InChI=1S/C16H16O4/c1-19-15(17)13-11-8-5-3-4-6-7(5)10(11)12(9(6)8)14(13)16(18)20-2/h3-12H,1-2H3/t5-,6?,7?,8+,9-,10?,11-,12+/m1/s1.
What are the key properties of dimethyl (1R,4S,7R,8S,9R)-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-5,6-dicarboxylate?
dimethyl (1R,4S,7R,8S,9R)-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-5,6-dicarboxylate has a molecular weight of 272.30 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,4S,7R,8S,9R)-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-5,6-dicarboxylate is sourced from PubChem (CID 134979385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).