[(1R,2Z,4R,6S,9R,10R)-3-methyl-7,11-dimethylidene-12-oxo-13-oxatricyclo[8.3.0.04,6]tridec-2-en-9-yl] (5R)-5-hydroxy-2,5-dihydrofuran-3-carboxylate

C20H22O6 — CID 162790259

IUPAC[(1R,2Z,4R,6S,9R,10R)-3-methyl-7,11-dimethylidene-12-oxo-13-oxatricyclo[8.3.0.04,6]tridec-2-en-9-yl] (5R)-5-hydroxy-2,5-dihydrofuran-3-carboxylate
SMILESC=C1C(=O)O[C@@H]2/C=C(/C)[C@@H]3C[C@@H]3C(=C)C[C@@H](OC(=O)C3=C[C@H](O)OC3)[C@@H]12
InChIInChI=1S/C20H22O6/c1-9-4-15-18(11(3)19(22)25-15)16(5-10(2)14-7-13(9)14)26-20(23)12-6-17(21)24-8-12/h4,6,13-18,21H,2-3,5,7-8H2,1H3/b9-4-/t13-,14+,15+,16+,17+,18-/m0/s1
InChIKeyLLSFCQJEAXYIHK-ABIRJEGLSA-N
MW358.39 g/mol
LogP1.81
Rot. Bonds2

About [(1R,2Z,4R,6S,9R,10R)-3-methyl-7,11-dimethylidene-12-oxo-13-oxatricyclo[8.3.0.04,6]tridec-2-en-9-yl] (5R)-5-hydroxy-2,5-dihydrofuran-3-carboxylate

[(1R,2Z,4R,6S,9R,10R)-3-methyl-7,11-dimethylidene-12-oxo-13-oxatricyclo[8.3.0.04,6]tridec-2-en-9-yl] (5R)-5-hydroxy-2,5-dihydrofuran-3-carboxylate (PubChem CID 162790259) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is [(1R,2Z,4R,6S,9R,10R)-3-methyl-7,11-dimethylidene-12-oxo-13-oxatricyclo[8.3.0.04,6]tridec-2-en-9-yl] (5R)-5-hydroxy-2,5-dihydrofuran-3-carboxylate.

Molecular Properties

Compound Name[(1R,2Z,4R,6S,9R,10R)-3-methyl-7,11-dimethylidene-12-oxo-13-oxatricyclo[8.3.0.04,6]tridec-2-en-9-yl] (5R)-5-hydroxy-2,5-dihydrofuran-3-carboxylate
PubChem CID162790259
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Name[(1R,2Z,4R,6S,9R,10R)-3-methyl-7,11-dimethylidene-12-oxo-13-oxatricyclo[8.3.0.04,6]tridec-2-en-9-yl] (5R)-5-hydroxy-2,5-dihydrofuran-3-carboxylate
SMILESC=C1C(=O)O[C@@H]2/C=C(/C)[C@@H]3C[C@@H]3C(=C)C[C@@H](OC(=O)C3=C[C@H](O)OC3)[C@@H]12
InChIInChI=1S/C20H22O6/c1-9-4-15-18(11(3)19(22)25-15)16(5-10(2)14-7-13(9)14)26-20(23)12-6-17(21)24-8-12/h4,6,13-18,21H,2-3,5,7-8H2,1H3/b9-4-/t13-,14+,15+,16+,17+,18-/m0/s1
InChIKeyLLSFCQJEAXYIHK-ABIRJEGLSA-N
XLogP1.81
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,2Z,4R,6S,9R,10R)-3-methyl-7,11-dimethylidene-12-oxo-13-oxatricyclo[8.3.0.04,6]tridec-2-en-9-yl] (5R)-5-hydroxy-2,5-dihydrofuran-3-carboxylate 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

[(3aR,4R,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 5-hydroxy-2,5-dihydrofuran-3-carboxylate
CID 171361530
[(3aS,4R,7R,9S,10Z,11aS)-7,9-dihydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 162907375
[(3aR,4R,7S,9S,10Z,11aS)-7,9-dihydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 162907379
[(3aR,4R,6Z,10Z,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (5S)-5-methoxy-2,5-dihydrofuran-3-carboxylate
CID 162790907
[(3aR,4R,5aR,6R,9aS,9bR)-6-hydroxy-5a-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-4-yl] (5R)-5-hydroxy-2,5-dihydrofuran-3-carboxylate
CID 162789806
(1R,2R,6S,7Z,9S,11S)-9,11-dihydroxy-8-methyl-3-methylidene-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-7,12(15)-diene-4,13-dione
CID 163025067
(8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) acetate
CID 162891935
[(6Z,10Z)-8,9-dihydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
CID 22298491
[(6Z,10Z)-9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2,3-dimethyloxirane-2-carboxylate
CID 90473180
[(3aS,4R,6E,8R,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 162980139
[(3aR,4R,8S,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbut-2-enoate
CID 171319643
[(3aR,4R,6E,10Z,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 99080359

Frequently Asked Questions

What is the IUPAC name of [(1R,2Z,4R,6S,9R,10R)-3-methyl-7,11-dimethylidene-12-oxo-13-oxatricyclo[8.3.0.04,6]tridec-2-en-9-yl] (5R)-5-hydroxy-2,5-dihydrofuran-3-carboxylate?
The IUPAC name of [(1R,2Z,4R,6S,9R,10R)-3-methyl-7,11-dimethylidene-12-oxo-13-oxatricyclo[8.3.0.04,6]tridec-2-en-9-yl] (5R)-5-hydroxy-2,5-dihydrofuran-3-carboxylate (CID 162790259) is [(1R,2Z,4R,6S,9R,10R)-3-methyl-7,11-dimethylidene-12-oxo-13-oxatricyclo[8.3.0.04,6]tridec-2-en-9-yl] (5R)-5-hydroxy-2,5-dihydrofuran-3-carboxylate.
What is the SMILES notation for [(1R,2Z,4R,6S,9R,10R)-3-methyl-7,11-dimethylidene-12-oxo-13-oxatricyclo[8.3.0.04,6]tridec-2-en-9-yl] (5R)-5-hydroxy-2,5-dihydrofuran-3-carboxylate?
The canonical SMILES for [(1R,2Z,4R,6S,9R,10R)-3-methyl-7,11-dimethylidene-12-oxo-13-oxatricyclo[8.3.0.04,6]tridec-2-en-9-yl] (5R)-5-hydroxy-2,5-dihydrofuran-3-carboxylate is C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H]3C[C@@H]3C(=C)C[C@@H](OC(=O)C3=C[C@H](O)OC3)[C@@H]12.
What is the InChIKey of [(1R,2Z,4R,6S,9R,10R)-3-methyl-7,11-dimethylidene-12-oxo-13-oxatricyclo[8.3.0.04,6]tridec-2-en-9-yl] (5R)-5-hydroxy-2,5-dihydrofuran-3-carboxylate?
The InChIKey is LLSFCQJEAXYIHK-ABIRJEGLSA-N. The full InChI is InChI=1S/C20H22O6/c1-9-4-15-18(11(3)19(22)25-15)16(5-10(2)14-7-13(9)14)26-20(23)12-6-17(21)24-8-12/h4,6,13-18,21H,2-3,5,7-8H2,1H3/b9-4-/t13-,14+,15+,16+,17+,18-/m0/s1.
What are the key properties of [(1R,2Z,4R,6S,9R,10R)-3-methyl-7,11-dimethylidene-12-oxo-13-oxatricyclo[8.3.0.04,6]tridec-2-en-9-yl] (5R)-5-hydroxy-2,5-dihydrofuran-3-carboxylate?
[(1R,2Z,4R,6S,9R,10R)-3-methyl-7,11-dimethylidene-12-oxo-13-oxatricyclo[8.3.0.04,6]tridec-2-en-9-yl] (5R)-5-hydroxy-2,5-dihydrofuran-3-carboxylate has a molecular weight of 358.39 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2Z,4R,6S,9R,10R)-3-methyl-7,11-dimethylidene-12-oxo-13-oxatricyclo[8.3.0.04,6]tridec-2-en-9-yl] (5R)-5-hydroxy-2,5-dihydrofuran-3-carboxylate is sourced from PubChem (CID 162790259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).