[(3S,4R,8S,9R,12S)-9-hydroxy-5,10-dimethylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadec-1(15)-en-3-yl] 2-methylprop-2-enoate

C19H20O7 — CID 162666449

IUPAC[(3S,4R,8S,9R,12S)-9-hydroxy-5,10-dimethylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadec-1(15)-en-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@H]1CC2=C[C@H](CC(=C)[C@@H](O)[C@H]3OC(=O)C(=C)[C@@H]31)OC2=O
InChIInChI=1S/C19H20O7/c1-8(2)17(21)25-13-7-11-6-12(24-19(11)23)5-9(3)15(20)16-14(13)10(4)18(22)26-16/h6,12-16,20H,1,3-5,7H2,2H3/t12-,13-,14+,15+,16-/m0/s1
InChIKeyVBNONPMFUWBOIQ-RBZJEDDUSA-N
MW360.36 g/mol
LogP1.13
Rot. Bonds2

About [(3S,4R,8S,9R,12S)-9-hydroxy-5,10-dimethylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadec-1(15)-en-3-yl] 2-methylprop-2-enoate

[(3S,4R,8S,9R,12S)-9-hydroxy-5,10-dimethylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadec-1(15)-en-3-yl] 2-methylprop-2-enoate (PubChem CID 162666449) has the molecular formula C19H20O7 and a molecular weight of 360.36 g/mol. Its IUPAC name is [(3S,4R,8S,9R,12S)-9-hydroxy-5,10-dimethylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadec-1(15)-en-3-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(3S,4R,8S,9R,12S)-9-hydroxy-5,10-dimethylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadec-1(15)-en-3-yl] 2-methylprop-2-enoate
PubChem CID162666449
Molecular FormulaC19H20O7
Molecular Weight360.36 g/mol
Exact Mass360.12
IUPAC Name[(3S,4R,8S,9R,12S)-9-hydroxy-5,10-dimethylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadec-1(15)-en-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@H]1CC2=C[C@H](CC(=C)[C@@H](O)[C@H]3OC(=O)C(=C)[C@@H]31)OC2=O
InChIInChI=1S/C19H20O7/c1-8(2)17(21)25-13-7-11-6-12(24-19(11)23)5-9(3)15(20)16-14(13)10(4)18(22)26-16/h6,12-16,20H,1,3-5,7H2,2H3/t12-,13-,14+,15+,16-/m0/s1
InChIKeyVBNONPMFUWBOIQ-RBZJEDDUSA-N
XLogP1.13
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3S,4R,8S,9R,12S)-9-hydroxy-5,10-dimethylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadec-1(15)-en-3-yl] 2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R,8S,9R,12S)-9-hydroxy-5,10-dimethylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadec-1(15)-en-3-yl] 2-methylprop-2-enoate?
The IUPAC name of [(3S,4R,8S,9R,12S)-9-hydroxy-5,10-dimethylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadec-1(15)-en-3-yl] 2-methylprop-2-enoate (CID 162666449) is [(3S,4R,8S,9R,12S)-9-hydroxy-5,10-dimethylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadec-1(15)-en-3-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(3S,4R,8S,9R,12S)-9-hydroxy-5,10-dimethylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadec-1(15)-en-3-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(3S,4R,8S,9R,12S)-9-hydroxy-5,10-dimethylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadec-1(15)-en-3-yl] 2-methylprop-2-enoate is C=C(C)C(=O)O[C@H]1CC2=C[C@H](CC(=C)[C@@H](O)[C@H]3OC(=O)C(=C)[C@@H]31)OC2=O.
What is the InChIKey of [(3S,4R,8S,9R,12S)-9-hydroxy-5,10-dimethylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadec-1(15)-en-3-yl] 2-methylprop-2-enoate?
The InChIKey is VBNONPMFUWBOIQ-RBZJEDDUSA-N. The full InChI is InChI=1S/C19H20O7/c1-8(2)17(21)25-13-7-11-6-12(24-19(11)23)5-9(3)15(20)16-14(13)10(4)18(22)26-16/h6,12-16,20H,1,3-5,7H2,2H3/t12-,13-,14+,15+,16-/m0/s1.
What are the key properties of [(3S,4R,8S,9R,12S)-9-hydroxy-5,10-dimethylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadec-1(15)-en-3-yl] 2-methylprop-2-enoate?
[(3S,4R,8S,9R,12S)-9-hydroxy-5,10-dimethylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadec-1(15)-en-3-yl] 2-methylprop-2-enoate has a molecular weight of 360.36 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,8S,9R,12S)-9-hydroxy-5,10-dimethylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadec-1(15)-en-3-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 162666449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).