[(1R,2R,3R,6S,8E,11S)-3,8-dimethyl-4,13-dioxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-8,12(15)-dien-11-yl] acetate

C17H20O6 — CID 163022300

IUPAC[(1R,2R,3R,6S,8E,11S)-3,8-dimethyl-4,13-dioxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-8,12(15)-dien-11-yl] acetate
SMILESCC(=O)O[C@H]1C/C=C(\C)C[C@@H]2OC(=O)[C@H](C)[C@H]2[C@H]2C=C1C(=O)O2
InChIInChI=1S/C17H20O6/c1-8-4-5-12(21-10(3)18)11-7-14(23-17(11)20)15-9(2)16(19)22-13(15)6-8/h4,7,9,12-15H,5-6H2,1-3H3/b8-4+/t9-,12+,13+,14-,15-/m1/s1
InChIKeyMBSONWVPLADQOL-XPEONNQGSA-N
MW320.34 g/mol
LogP1.69
Rot. Bonds1

About [(1R,2R,3R,6S,8E,11S)-3,8-dimethyl-4,13-dioxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-8,12(15)-dien-11-yl] acetate

[(1R,2R,3R,6S,8E,11S)-3,8-dimethyl-4,13-dioxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-8,12(15)-dien-11-yl] acetate (PubChem CID 163022300) has the molecular formula C17H20O6 and a molecular weight of 320.34 g/mol. Its IUPAC name is [(1R,2R,3R,6S,8E,11S)-3,8-dimethyl-4,13-dioxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-8,12(15)-dien-11-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,3R,6S,8E,11S)-3,8-dimethyl-4,13-dioxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-8,12(15)-dien-11-yl] acetate
PubChem CID163022300
Molecular FormulaC17H20O6
Molecular Weight320.34 g/mol
Exact Mass320.13
IUPAC Name[(1R,2R,3R,6S,8E,11S)-3,8-dimethyl-4,13-dioxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-8,12(15)-dien-11-yl] acetate
SMILESCC(=O)O[C@H]1C/C=C(\C)C[C@@H]2OC(=O)[C@H](C)[C@H]2[C@H]2C=C1C(=O)O2
InChIInChI=1S/C17H20O6/c1-8-4-5-12(21-10(3)18)11-7-14(23-17(11)20)15-9(2)16(19)22-13(15)6-8/h4,7,9,12-15H,5-6H2,1-3H3/b8-4+/t9-,12+,13+,14-,15-/m1/s1
InChIKeyMBSONWVPLADQOL-XPEONNQGSA-N
XLogP1.69
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,2R,3R,6S,8E,11S)-3,8-dimethyl-4,13-dioxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-8,12(15)-dien-11-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,6S,8E,11S)-3,8-dimethyl-4,13-dioxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-8,12(15)-dien-11-yl] acetate?
The IUPAC name of [(1R,2R,3R,6S,8E,11S)-3,8-dimethyl-4,13-dioxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-8,12(15)-dien-11-yl] acetate (CID 163022300) is [(1R,2R,3R,6S,8E,11S)-3,8-dimethyl-4,13-dioxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-8,12(15)-dien-11-yl] acetate.
What is the SMILES notation for [(1R,2R,3R,6S,8E,11S)-3,8-dimethyl-4,13-dioxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-8,12(15)-dien-11-yl] acetate?
The canonical SMILES for [(1R,2R,3R,6S,8E,11S)-3,8-dimethyl-4,13-dioxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-8,12(15)-dien-11-yl] acetate is CC(=O)O[C@H]1C/C=C(\C)C[C@@H]2OC(=O)[C@H](C)[C@H]2[C@H]2C=C1C(=O)O2.
What is the InChIKey of [(1R,2R,3R,6S,8E,11S)-3,8-dimethyl-4,13-dioxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-8,12(15)-dien-11-yl] acetate?
The InChIKey is MBSONWVPLADQOL-XPEONNQGSA-N. The full InChI is InChI=1S/C17H20O6/c1-8-4-5-12(21-10(3)18)11-7-14(23-17(11)20)15-9(2)16(19)22-13(15)6-8/h4,7,9,12-15H,5-6H2,1-3H3/b8-4+/t9-,12+,13+,14-,15-/m1/s1.
What are the key properties of [(1R,2R,3R,6S,8E,11S)-3,8-dimethyl-4,13-dioxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-8,12(15)-dien-11-yl] acetate?
[(1R,2R,3R,6S,8E,11S)-3,8-dimethyl-4,13-dioxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-8,12(15)-dien-11-yl] acetate has a molecular weight of 320.34 g/mol, XLogP of 1.69, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,6S,8E,11S)-3,8-dimethyl-4,13-dioxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-8,12(15)-dien-11-yl] acetate is sourced from PubChem (CID 163022300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).