[(1S,2Z,5S,9S,10E,14S,15R)-2,11,15-trimethyl-6-methylidene-7-oxo-8,16,17-trioxatricyclo[13.2.2.05,9]nonadeca-2,10-dien-14-yl] acetate

C22H30O6 — CID 10430489

IUPAC[(1S,2Z,5S,9S,10E,14S,15R)-2,11,15-trimethyl-6-methylidene-7-oxo-8,16,17-trioxatricyclo[13.2.2.05,9]nonadeca-2,10-dien-14-yl] acetate
SMILESC=C1C(=O)O[C@H]2/C=C(\C)CC[C@H](OC(C)=O)[C@@]3(C)CC[C@H](OO3)/C(C)=C\C[C@@H]12
InChIInChI=1S/C22H30O6/c1-13-6-9-20(25-16(4)23)22(5)11-10-18(27-28-22)14(2)7-8-17-15(3)21(24)26-19(17)12-13/h7,12,17-20H,3,6,8-11H2,1-2,4-5H3/b13-12+,14-7-/t17-,18-,19-,20-,22+/m0/s1
InChIKeyDCNHEHMOEMETOF-SNTVFBAHSA-N
MW390.48 g/mol
LogP3.96
Rot. Bonds1

About [(1S,2Z,5S,9S,10E,14S,15R)-2,11,15-trimethyl-6-methylidene-7-oxo-8,16,17-trioxatricyclo[13.2.2.05,9]nonadeca-2,10-dien-14-yl] acetate

[(1S,2Z,5S,9S,10E,14S,15R)-2,11,15-trimethyl-6-methylidene-7-oxo-8,16,17-trioxatricyclo[13.2.2.05,9]nonadeca-2,10-dien-14-yl] acetate (PubChem CID 10430489) has the molecular formula C22H30O6 and a molecular weight of 390.48 g/mol. Its IUPAC name is [(1S,2Z,5S,9S,10E,14S,15R)-2,11,15-trimethyl-6-methylidene-7-oxo-8,16,17-trioxatricyclo[13.2.2.05,9]nonadeca-2,10-dien-14-yl] acetate.

Molecular Properties

Compound Name[(1S,2Z,5S,9S,10E,14S,15R)-2,11,15-trimethyl-6-methylidene-7-oxo-8,16,17-trioxatricyclo[13.2.2.05,9]nonadeca-2,10-dien-14-yl] acetate
PubChem CID10430489
Molecular FormulaC22H30O6
Molecular Weight390.48 g/mol
Exact Mass390.20
IUPAC Name[(1S,2Z,5S,9S,10E,14S,15R)-2,11,15-trimethyl-6-methylidene-7-oxo-8,16,17-trioxatricyclo[13.2.2.05,9]nonadeca-2,10-dien-14-yl] acetate
SMILESC=C1C(=O)O[C@H]2/C=C(\C)CC[C@H](OC(C)=O)[C@@]3(C)CC[C@H](OO3)/C(C)=C\C[C@@H]12
InChIInChI=1S/C22H30O6/c1-13-6-9-20(25-16(4)23)22(5)11-10-18(27-28-22)14(2)7-8-17-15(3)21(24)26-19(17)12-13/h7,12,17-20H,3,6,8-11H2,1-2,4-5H3/b13-12+,14-7-/t17-,18-,19-,20-,22+/m0/s1
InChIKeyDCNHEHMOEMETOF-SNTVFBAHSA-N
XLogP3.96
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,2Z,5S,9S,10E,14S,15R)-2,11,15-trimethyl-6-methylidene-7-oxo-8,16,17-trioxatricyclo[13.2.2.05,9]nonadeca-2,10-dien-14-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2Z,5S,9S,10E,14S,15R)-2,11,15-trimethyl-6-methylidene-7-oxo-8,16,17-trioxatricyclo[13.2.2.05,9]nonadeca-2,10-dien-14-yl] acetate?
The IUPAC name of [(1S,2Z,5S,9S,10E,14S,15R)-2,11,15-trimethyl-6-methylidene-7-oxo-8,16,17-trioxatricyclo[13.2.2.05,9]nonadeca-2,10-dien-14-yl] acetate (CID 10430489) is [(1S,2Z,5S,9S,10E,14S,15R)-2,11,15-trimethyl-6-methylidene-7-oxo-8,16,17-trioxatricyclo[13.2.2.05,9]nonadeca-2,10-dien-14-yl] acetate.
What is the SMILES notation for [(1S,2Z,5S,9S,10E,14S,15R)-2,11,15-trimethyl-6-methylidene-7-oxo-8,16,17-trioxatricyclo[13.2.2.05,9]nonadeca-2,10-dien-14-yl] acetate?
The canonical SMILES for [(1S,2Z,5S,9S,10E,14S,15R)-2,11,15-trimethyl-6-methylidene-7-oxo-8,16,17-trioxatricyclo[13.2.2.05,9]nonadeca-2,10-dien-14-yl] acetate is C=C1C(=O)O[C@H]2/C=C(\C)CC[C@H](OC(C)=O)[C@@]3(C)CC[C@H](OO3)/C(C)=C\C[C@@H]12.
What is the InChIKey of [(1S,2Z,5S,9S,10E,14S,15R)-2,11,15-trimethyl-6-methylidene-7-oxo-8,16,17-trioxatricyclo[13.2.2.05,9]nonadeca-2,10-dien-14-yl] acetate?
The InChIKey is DCNHEHMOEMETOF-SNTVFBAHSA-N. The full InChI is InChI=1S/C22H30O6/c1-13-6-9-20(25-16(4)23)22(5)11-10-18(27-28-22)14(2)7-8-17-15(3)21(24)26-19(17)12-13/h7,12,17-20H,3,6,8-11H2,1-2,4-5H3/b13-12+,14-7-/t17-,18-,19-,20-,22+/m0/s1.
What are the key properties of [(1S,2Z,5S,9S,10E,14S,15R)-2,11,15-trimethyl-6-methylidene-7-oxo-8,16,17-trioxatricyclo[13.2.2.05,9]nonadeca-2,10-dien-14-yl] acetate?
[(1S,2Z,5S,9S,10E,14S,15R)-2,11,15-trimethyl-6-methylidene-7-oxo-8,16,17-trioxatricyclo[13.2.2.05,9]nonadeca-2,10-dien-14-yl] acetate has a molecular weight of 390.48 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2Z,5S,9S,10E,14S,15R)-2,11,15-trimethyl-6-methylidene-7-oxo-8,16,17-trioxatricyclo[13.2.2.05,9]nonadeca-2,10-dien-14-yl] acetate is sourced from PubChem (CID 10430489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).