dimethyl (1S,4S,5S,9R,10S,13R,14S,18R)-heptacyclo[9.7.0.02,13.03,10.04,12.05,9.014,18]octadecane-11,12-dicarboxylate

C22H28O4 — CID 98556575

IUPACdimethyl (1S,4S,5S,9R,10S,13R,14S,18R)-heptacyclo[9.7.0.02,13.03,10.04,12.05,9.014,18]octadecane-11,12-dicarboxylate
SMILESCOC(=O)C12[C@@H]3C4C5[C@@H]1[C@@H]1CCC[C@@H]1[C@H]5C2(C(=O)OC)[C@H]4[C@H]1CCC[C@H]13
InChIInChI=1S/C22H28O4/c1-25-19(23)21-15-9-5-3-7-11(9)17-13(15)14-16(21)10-6-4-8-12(10)18(14)22(17,21)20(24)26-2/h9-18H,3-8H2,1-2H3/t9-,10-,11+,12+,13?,14?,15-,16+,17-,18-,21?,22?/m0/s1
InChIKeyGCDQAWCNVSODCP-TZQJACHFSA-N
MW356.46 g/mol
LogP2.90
Rot. Bonds2

About dimethyl (1S,4S,5S,9R,10S,13R,14S,18R)-heptacyclo[9.7.0.02,13.03,10.04,12.05,9.014,18]octadecane-11,12-dicarboxylate

dimethyl (1S,4S,5S,9R,10S,13R,14S,18R)-heptacyclo[9.7.0.02,13.03,10.04,12.05,9.014,18]octadecane-11,12-dicarboxylate (PubChem CID 98556575) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is dimethyl (1S,4S,5S,9R,10S,13R,14S,18R)-heptacyclo[9.7.0.02,13.03,10.04,12.05,9.014,18]octadecane-11,12-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,4S,5S,9R,10S,13R,14S,18R)-heptacyclo[9.7.0.02,13.03,10.04,12.05,9.014,18]octadecane-11,12-dicarboxylate
PubChem CID98556575
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Namedimethyl (1S,4S,5S,9R,10S,13R,14S,18R)-heptacyclo[9.7.0.02,13.03,10.04,12.05,9.014,18]octadecane-11,12-dicarboxylate
SMILESCOC(=O)C12[C@@H]3C4C5[C@@H]1[C@@H]1CCC[C@@H]1[C@H]5C2(C(=O)OC)[C@H]4[C@H]1CCC[C@H]13
InChIInChI=1S/C22H28O4/c1-25-19(23)21-15-9-5-3-7-11(9)17-13(15)14-16(21)10-6-4-8-12(10)18(14)22(17,21)20(24)26-2/h9-18H,3-8H2,1-2H3/t9-,10-,11+,12+,13?,14?,15-,16+,17-,18-,21?,22?/m0/s1
InChIKeyGCDQAWCNVSODCP-TZQJACHFSA-N
XLogP2.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze dimethyl (1S,4S,5S,9R,10S,13R,14S,18R)-heptacyclo[9.7.0.02,13.03,10.04,12.05,9.014,18]octadecane-11,12-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,4S,5S,9R,10S,13R,14S,18R)-heptacyclo[9.7.0.02,13.03,10.04,12.05,9.014,18]octadecane-11,12-dicarboxylate?
The IUPAC name of dimethyl (1S,4S,5S,9R,10S,13R,14S,18R)-heptacyclo[9.7.0.02,13.03,10.04,12.05,9.014,18]octadecane-11,12-dicarboxylate (CID 98556575) is dimethyl (1S,4S,5S,9R,10S,13R,14S,18R)-heptacyclo[9.7.0.02,13.03,10.04,12.05,9.014,18]octadecane-11,12-dicarboxylate.
What is the SMILES notation for dimethyl (1S,4S,5S,9R,10S,13R,14S,18R)-heptacyclo[9.7.0.02,13.03,10.04,12.05,9.014,18]octadecane-11,12-dicarboxylate?
The canonical SMILES for dimethyl (1S,4S,5S,9R,10S,13R,14S,18R)-heptacyclo[9.7.0.02,13.03,10.04,12.05,9.014,18]octadecane-11,12-dicarboxylate is COC(=O)C12[C@@H]3C4C5[C@@H]1[C@@H]1CCC[C@@H]1[C@H]5C2(C(=O)OC)[C@H]4[C@H]1CCC[C@H]13.
What is the InChIKey of dimethyl (1S,4S,5S,9R,10S,13R,14S,18R)-heptacyclo[9.7.0.02,13.03,10.04,12.05,9.014,18]octadecane-11,12-dicarboxylate?
The InChIKey is GCDQAWCNVSODCP-TZQJACHFSA-N. The full InChI is InChI=1S/C22H28O4/c1-25-19(23)21-15-9-5-3-7-11(9)17-13(15)14-16(21)10-6-4-8-12(10)18(14)22(17,21)20(24)26-2/h9-18H,3-8H2,1-2H3/t9-,10-,11+,12+,13?,14?,15-,16+,17-,18-,21?,22?/m0/s1.
What are the key properties of dimethyl (1S,4S,5S,9R,10S,13R,14S,18R)-heptacyclo[9.7.0.02,13.03,10.04,12.05,9.014,18]octadecane-11,12-dicarboxylate?
dimethyl (1S,4S,5S,9R,10S,13R,14S,18R)-heptacyclo[9.7.0.02,13.03,10.04,12.05,9.014,18]octadecane-11,12-dicarboxylate has a molecular weight of 356.46 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,4S,5S,9R,10S,13R,14S,18R)-heptacyclo[9.7.0.02,13.03,10.04,12.05,9.014,18]octadecane-11,12-dicarboxylate is sourced from PubChem (CID 98556575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).