dimethyl (1S,10R,11S,12S)-15-oxatetracyclo[10.2.1.01,10.02,7]pentadeca-2(7),8,13-triene-10,11-dicarboxylate

C18H20O5 — CID 132540764

IUPACdimethyl (1S,10R,11S,12S)-15-oxatetracyclo[10.2.1.01,10.02,7]pentadeca-2(7),8,13-triene-10,11-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2C=C[C@]3(O2)C2=C(C=C[C@@]13C(=O)OC)CCCC2
InChIInChI=1S/C18H20O5/c1-21-15(19)14-13-8-10-18(23-13)12-6-4-3-5-11(12)7-9-17(14,18)16(20)22-2/h7-10,13-14H,3-6H2,1-2H3/t13-,14-,17-,18-/m0/s1
InChIKeyYODGCAQLFRCTEP-USJZOSNVSA-N
MW316.35 g/mol
LogP2.08
Rot. Bonds2

About dimethyl (1S,10R,11S,12S)-15-oxatetracyclo[10.2.1.01,10.02,7]pentadeca-2(7),8,13-triene-10,11-dicarboxylate

dimethyl (1S,10R,11S,12S)-15-oxatetracyclo[10.2.1.01,10.02,7]pentadeca-2(7),8,13-triene-10,11-dicarboxylate (PubChem CID 132540764) has the molecular formula C18H20O5 and a molecular weight of 316.35 g/mol. Its IUPAC name is dimethyl (1S,10R,11S,12S)-15-oxatetracyclo[10.2.1.01,10.02,7]pentadeca-2(7),8,13-triene-10,11-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,10R,11S,12S)-15-oxatetracyclo[10.2.1.01,10.02,7]pentadeca-2(7),8,13-triene-10,11-dicarboxylate
PubChem CID132540764
Molecular FormulaC18H20O5
Molecular Weight316.35 g/mol
Exact Mass316.13
IUPAC Namedimethyl (1S,10R,11S,12S)-15-oxatetracyclo[10.2.1.01,10.02,7]pentadeca-2(7),8,13-triene-10,11-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2C=C[C@]3(O2)C2=C(C=C[C@@]13C(=O)OC)CCCC2
InChIInChI=1S/C18H20O5/c1-21-15(19)14-13-8-10-18(23-13)12-6-4-3-5-11(12)7-9-17(14,18)16(20)22-2/h7-10,13-14H,3-6H2,1-2H3/t13-,14-,17-,18-/m0/s1
InChIKeyYODGCAQLFRCTEP-USJZOSNVSA-N
XLogP2.08
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl (1S,10R,11S,12S)-15-oxatetracyclo[10.2.1.01,10.02,7]pentadeca-2(7),8,13-triene-10,11-dicarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

(1S,9R,12R,13S)-13-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7,14-triene-4,11-dione
CID 44613662
(1S,9R,12S)-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7,14-triene-4,11-dione
CID 44613787
(1S,9R,12R,13S,16R)-13-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7,14-triene-4,11-dione
CID 60151312
(1S,9R,12S,16S)-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7,14-triene-4,11-dione
CID 162851056
(1S,9R,12R,13S,16S)-13-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7,14-triene-4,11-dione
CID 163187896
Anthecularin
CID 23651215
(1R,2S,6R,7S)-8-[(E)-2-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 46885842
(1R,2R,6S,7S)-8-[(E)-2-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 46885843
(1S,2R,6S,7R)-8-[(E)-2-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 46885884
(1S,6S,10S,11R)-3,13-dimethyl-8,15-dioxatetracyclo[9.3.1.01,6.06,10]pentadeca-2,13-dien-7-one
CID 101544815
(1S,6R,9R,12S,16R)-6-[(2R)-1-hydroxypropan-2-yl]-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7,13-triene-4,11-dione
CID 163048680
[(3R,3aR,4S,9bS)-3,6,9-trimethyl-2-oxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-4-yl] acetate
CID 14563847

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,10R,11S,12S)-15-oxatetracyclo[10.2.1.01,10.02,7]pentadeca-2(7),8,13-triene-10,11-dicarboxylate?
The IUPAC name of dimethyl (1S,10R,11S,12S)-15-oxatetracyclo[10.2.1.01,10.02,7]pentadeca-2(7),8,13-triene-10,11-dicarboxylate (CID 132540764) is dimethyl (1S,10R,11S,12S)-15-oxatetracyclo[10.2.1.01,10.02,7]pentadeca-2(7),8,13-triene-10,11-dicarboxylate.
What is the SMILES notation for dimethyl (1S,10R,11S,12S)-15-oxatetracyclo[10.2.1.01,10.02,7]pentadeca-2(7),8,13-triene-10,11-dicarboxylate?
The canonical SMILES for dimethyl (1S,10R,11S,12S)-15-oxatetracyclo[10.2.1.01,10.02,7]pentadeca-2(7),8,13-triene-10,11-dicarboxylate is COC(=O)[C@@H]1[C@@H]2C=C[C@]3(O2)C2=C(C=C[C@@]13C(=O)OC)CCCC2.
What is the InChIKey of dimethyl (1S,10R,11S,12S)-15-oxatetracyclo[10.2.1.01,10.02,7]pentadeca-2(7),8,13-triene-10,11-dicarboxylate?
The InChIKey is YODGCAQLFRCTEP-USJZOSNVSA-N. The full InChI is InChI=1S/C18H20O5/c1-21-15(19)14-13-8-10-18(23-13)12-6-4-3-5-11(12)7-9-17(14,18)16(20)22-2/h7-10,13-14H,3-6H2,1-2H3/t13-,14-,17-,18-/m0/s1.
What are the key properties of dimethyl (1S,10R,11S,12S)-15-oxatetracyclo[10.2.1.01,10.02,7]pentadeca-2(7),8,13-triene-10,11-dicarboxylate?
dimethyl (1S,10R,11S,12S)-15-oxatetracyclo[10.2.1.01,10.02,7]pentadeca-2(7),8,13-triene-10,11-dicarboxylate has a molecular weight of 316.35 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,10R,11S,12S)-15-oxatetracyclo[10.2.1.01,10.02,7]pentadeca-2(7),8,13-triene-10,11-dicarboxylate is sourced from PubChem (CID 132540764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).