dimethyl (1S,10S,13S,14R,16R)-14-ethenyl-9-oxatetracyclo[8.5.1.02,7.013,16]hexadeca-3,6,11-triene-3,4-dicarboxylate

C21H24O5 — CID 155929909

IUPACdimethyl (1S,10S,13S,14R,16R)-14-ethenyl-9-oxatetracyclo[8.5.1.02,7.013,16]hexadeca-3,6,11-triene-3,4-dicarboxylate
SMILESC=C[C@H]1C[C@H]2C3C(=CCC(C(=O)OC)=C3C(=O)OC)CO[C@H]3C=C[C@@H]1[C@H]32
InChIInChI=1S/C21H24O5/c1-4-11-9-15-17-12(10-26-16-8-7-13(11)18(15)16)5-6-14(20(22)24-2)19(17)21(23)25-3/h4-5,7-8,11,13,15-18H,1,6,9-10H2,2-3H3/t11-,13-,15-,16-,17?,18-/m0/s1
InChIKeyKPFCROCVIVCTBI-NIHSIRPBSA-N
MW356.42 g/mol
LogP2.60
Rot. Bonds3

About dimethyl (1S,10S,13S,14R,16R)-14-ethenyl-9-oxatetracyclo[8.5.1.02,7.013,16]hexadeca-3,6,11-triene-3,4-dicarboxylate

dimethyl (1S,10S,13S,14R,16R)-14-ethenyl-9-oxatetracyclo[8.5.1.02,7.013,16]hexadeca-3,6,11-triene-3,4-dicarboxylate (PubChem CID 155929909) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is dimethyl (1S,10S,13S,14R,16R)-14-ethenyl-9-oxatetracyclo[8.5.1.02,7.013,16]hexadeca-3,6,11-triene-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,10S,13S,14R,16R)-14-ethenyl-9-oxatetracyclo[8.5.1.02,7.013,16]hexadeca-3,6,11-triene-3,4-dicarboxylate
PubChem CID155929909
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Namedimethyl (1S,10S,13S,14R,16R)-14-ethenyl-9-oxatetracyclo[8.5.1.02,7.013,16]hexadeca-3,6,11-triene-3,4-dicarboxylate
SMILESC=C[C@H]1C[C@H]2C3C(=CCC(C(=O)OC)=C3C(=O)OC)CO[C@H]3C=C[C@@H]1[C@H]32
InChIInChI=1S/C21H24O5/c1-4-11-9-15-17-12(10-26-16-8-7-13(11)18(15)16)5-6-14(20(22)24-2)19(17)21(23)25-3/h4-5,7-8,11,13,15-18H,1,6,9-10H2,2-3H3/t11-,13-,15-,16-,17?,18-/m0/s1
InChIKeyKPFCROCVIVCTBI-NIHSIRPBSA-N
XLogP2.60
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl (1S,10S,13S,14R,16R)-14-ethenyl-9-oxatetracyclo[8.5.1.02,7.013,16]hexadeca-3,6,11-triene-3,4-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,10S,13S,14R,16R)-14-ethenyl-9-oxatetracyclo[8.5.1.02,7.013,16]hexadeca-3,6,11-triene-3,4-dicarboxylate?
The IUPAC name of dimethyl (1S,10S,13S,14R,16R)-14-ethenyl-9-oxatetracyclo[8.5.1.02,7.013,16]hexadeca-3,6,11-triene-3,4-dicarboxylate (CID 155929909) is dimethyl (1S,10S,13S,14R,16R)-14-ethenyl-9-oxatetracyclo[8.5.1.02,7.013,16]hexadeca-3,6,11-triene-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (1S,10S,13S,14R,16R)-14-ethenyl-9-oxatetracyclo[8.5.1.02,7.013,16]hexadeca-3,6,11-triene-3,4-dicarboxylate?
The canonical SMILES for dimethyl (1S,10S,13S,14R,16R)-14-ethenyl-9-oxatetracyclo[8.5.1.02,7.013,16]hexadeca-3,6,11-triene-3,4-dicarboxylate is C=C[C@H]1C[C@H]2C3C(=CCC(C(=O)OC)=C3C(=O)OC)CO[C@H]3C=C[C@@H]1[C@H]32.
What is the InChIKey of dimethyl (1S,10S,13S,14R,16R)-14-ethenyl-9-oxatetracyclo[8.5.1.02,7.013,16]hexadeca-3,6,11-triene-3,4-dicarboxylate?
The InChIKey is KPFCROCVIVCTBI-NIHSIRPBSA-N. The full InChI is InChI=1S/C21H24O5/c1-4-11-9-15-17-12(10-26-16-8-7-13(11)18(15)16)5-6-14(20(22)24-2)19(17)21(23)25-3/h4-5,7-8,11,13,15-18H,1,6,9-10H2,2-3H3/t11-,13-,15-,16-,17?,18-/m0/s1.
What are the key properties of dimethyl (1S,10S,13S,14R,16R)-14-ethenyl-9-oxatetracyclo[8.5.1.02,7.013,16]hexadeca-3,6,11-triene-3,4-dicarboxylate?
dimethyl (1S,10S,13S,14R,16R)-14-ethenyl-9-oxatetracyclo[8.5.1.02,7.013,16]hexadeca-3,6,11-triene-3,4-dicarboxylate has a molecular weight of 356.42 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,10S,13S,14R,16R)-14-ethenyl-9-oxatetracyclo[8.5.1.02,7.013,16]hexadeca-3,6,11-triene-3,4-dicarboxylate is sourced from PubChem (CID 155929909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).