dimethyl (1S,2S,11R,12R)-15-oxatetracyclo[10.2.1.02,11.03,10]pentadeca-3(10),13-diene-13,14-dicarboxylate

C18H22O5 — CID 11099186

IUPACdimethyl (1S,2S,11R,12R)-15-oxatetracyclo[10.2.1.02,11.03,10]pentadeca-3(10),13-diene-13,14-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H]2O[C@H]1[C@@H]1C3=C(CCCCCC3)[C@@H]12
InChIInChI=1S/C18H22O5/c1-21-17(19)13-14(18(20)22-2)16-12-10-8-6-4-3-5-7-9(10)11(12)15(13)23-16/h11-12,15-16H,3-8H2,1-2H3/t11-,12+,15+,16-
InChIKeySEWPSFSMEUAESJ-CRJCFHLZSA-N
MW318.37 g/mol
LogP2.31
Rot. Bonds2

About dimethyl (1S,2S,11R,12R)-15-oxatetracyclo[10.2.1.02,11.03,10]pentadeca-3(10),13-diene-13,14-dicarboxylate

dimethyl (1S,2S,11R,12R)-15-oxatetracyclo[10.2.1.02,11.03,10]pentadeca-3(10),13-diene-13,14-dicarboxylate (PubChem CID 11099186) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is dimethyl (1S,2S,11R,12R)-15-oxatetracyclo[10.2.1.02,11.03,10]pentadeca-3(10),13-diene-13,14-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2S,11R,12R)-15-oxatetracyclo[10.2.1.02,11.03,10]pentadeca-3(10),13-diene-13,14-dicarboxylate
PubChem CID11099186
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Namedimethyl (1S,2S,11R,12R)-15-oxatetracyclo[10.2.1.02,11.03,10]pentadeca-3(10),13-diene-13,14-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H]2O[C@H]1[C@@H]1C3=C(CCCCCC3)[C@@H]12
InChIInChI=1S/C18H22O5/c1-21-17(19)13-14(18(20)22-2)16-12-10-8-6-4-3-5-7-9(10)11(12)15(13)23-16/h11-12,15-16H,3-8H2,1-2H3/t11-,12+,15+,16-
InChIKeySEWPSFSMEUAESJ-CRJCFHLZSA-N
XLogP2.31
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl (1S,2S,11R,12R)-15-oxatetracyclo[10.2.1.02,11.03,10]pentadeca-3(10),13-diene-13,14-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2S,11R,12R)-15-oxatetracyclo[10.2.1.02,11.03,10]pentadeca-3(10),13-diene-13,14-dicarboxylate?
The IUPAC name of dimethyl (1S,2S,11R,12R)-15-oxatetracyclo[10.2.1.02,11.03,10]pentadeca-3(10),13-diene-13,14-dicarboxylate (CID 11099186) is dimethyl (1S,2S,11R,12R)-15-oxatetracyclo[10.2.1.02,11.03,10]pentadeca-3(10),13-diene-13,14-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2S,11R,12R)-15-oxatetracyclo[10.2.1.02,11.03,10]pentadeca-3(10),13-diene-13,14-dicarboxylate?
The canonical SMILES for dimethyl (1S,2S,11R,12R)-15-oxatetracyclo[10.2.1.02,11.03,10]pentadeca-3(10),13-diene-13,14-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@@H]2O[C@H]1[C@@H]1C3=C(CCCCCC3)[C@@H]12.
What is the InChIKey of dimethyl (1S,2S,11R,12R)-15-oxatetracyclo[10.2.1.02,11.03,10]pentadeca-3(10),13-diene-13,14-dicarboxylate?
The InChIKey is SEWPSFSMEUAESJ-CRJCFHLZSA-N. The full InChI is InChI=1S/C18H22O5/c1-21-17(19)13-14(18(20)22-2)16-12-10-8-6-4-3-5-7-9(10)11(12)15(13)23-16/h11-12,15-16H,3-8H2,1-2H3/t11-,12+,15+,16-.
What are the key properties of dimethyl (1S,2S,11R,12R)-15-oxatetracyclo[10.2.1.02,11.03,10]pentadeca-3(10),13-diene-13,14-dicarboxylate?
dimethyl (1S,2S,11R,12R)-15-oxatetracyclo[10.2.1.02,11.03,10]pentadeca-3(10),13-diene-13,14-dicarboxylate has a molecular weight of 318.37 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2S,11R,12R)-15-oxatetracyclo[10.2.1.02,11.03,10]pentadeca-3(10),13-diene-13,14-dicarboxylate is sourced from PubChem (CID 11099186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).