[(1S,2S,6R,7S,9E,11R)-11-hydroxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] 2-methylprop-2-enoate

C19H22O6 — CID 162972686

IUPAC[(1S,2S,6R,7S,9E,11R)-11-hydroxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@H]1C/C(C)=C\[C@]2(O)C=C(C)[C@H](O2)[C@H]2OC(=O)C(=C)[C@@H]21
InChIInChI=1S/C19H22O6/c1-9(2)17(20)23-13-6-10(3)7-19(22)8-11(4)15(25-19)16-14(13)12(5)18(21)24-16/h7-8,13-16,22H,1,5-6H2,2-4H3/b10-7-/t13-,14+,15-,16-,19+/m0/s1
InChIKeyZWBCHKNHAZXPCM-HZKYDLLCSA-N
MW346.38 g/mol
LogP1.96
Rot. Bonds2

About [(1S,2S,6R,7S,9E,11R)-11-hydroxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] 2-methylprop-2-enoate

[(1S,2S,6R,7S,9E,11R)-11-hydroxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] 2-methylprop-2-enoate (PubChem CID 162972686) has the molecular formula C19H22O6 and a molecular weight of 346.38 g/mol. Its IUPAC name is [(1S,2S,6R,7S,9E,11R)-11-hydroxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(1S,2S,6R,7S,9E,11R)-11-hydroxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] 2-methylprop-2-enoate
PubChem CID162972686
Molecular FormulaC19H22O6
Molecular Weight346.38 g/mol
Exact Mass346.14
IUPAC Name[(1S,2S,6R,7S,9E,11R)-11-hydroxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@H]1C/C(C)=C\[C@]2(O)C=C(C)[C@H](O2)[C@H]2OC(=O)C(=C)[C@@H]21
InChIInChI=1S/C19H22O6/c1-9(2)17(20)23-13-6-10(3)7-19(22)8-11(4)15(25-19)16-14(13)12(5)18(21)24-16/h7-8,13-16,22H,1,5-6H2,2-4H3/b10-7-/t13-,14+,15-,16-,19+/m0/s1
InChIKeyZWBCHKNHAZXPCM-HZKYDLLCSA-N
XLogP1.96
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.96
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 [(1S,2S,6R,7S,9E,11R)-11-hydroxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] 2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6R,7S,9E,11R)-11-hydroxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] 2-methylprop-2-enoate?
The IUPAC name of [(1S,2S,6R,7S,9E,11R)-11-hydroxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] 2-methylprop-2-enoate (CID 162972686) is [(1S,2S,6R,7S,9E,11R)-11-hydroxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(1S,2S,6R,7S,9E,11R)-11-hydroxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(1S,2S,6R,7S,9E,11R)-11-hydroxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] 2-methylprop-2-enoate is C=C(C)C(=O)O[C@H]1C/C(C)=C\[C@]2(O)C=C(C)[C@H](O2)[C@H]2OC(=O)C(=C)[C@@H]21.
What is the InChIKey of [(1S,2S,6R,7S,9E,11R)-11-hydroxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] 2-methylprop-2-enoate?
The InChIKey is ZWBCHKNHAZXPCM-HZKYDLLCSA-N. The full InChI is InChI=1S/C19H22O6/c1-9(2)17(20)23-13-6-10(3)7-19(22)8-11(4)15(25-19)16-14(13)12(5)18(21)24-16/h7-8,13-16,22H,1,5-6H2,2-4H3/b10-7-/t13-,14+,15-,16-,19+/m0/s1.
What are the key properties of [(1S,2S,6R,7S,9E,11R)-11-hydroxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] 2-methylprop-2-enoate?
[(1S,2S,6R,7S,9E,11R)-11-hydroxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] 2-methylprop-2-enoate has a molecular weight of 346.38 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,6R,7S,9E,11R)-11-hydroxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 162972686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).