[(1R,3S,5S,7E,9S,12R,13R)-9-hydroxy-5,9,13-trimethyl-16-methylidene-15-oxo-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-en-12-yl] acetate

C22H32O6 — CID 44518136

IUPAC[(1R,3S,5S,7E,9S,12R,13R)-9-hydroxy-5,9,13-trimethyl-16-methylidene-15-oxo-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-en-12-yl] acetate
SMILESC=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@@H]1O[C@@]1(C)C/C=C/[C@@](C)(O)CC[C@H]2OC(C)=O
InChIInChI=1S/C22H32O6/c1-14-16-7-12-22(5,28-19(14)24)17(26-15(2)23)8-11-20(3,25)9-6-10-21(4)18(13-16)27-21/h6,9,16-18,25H,1,7-8,10-13H2,2-5H3/b9-6+/t16-,17-,18+,20-,21+,22-/m1/s1
InChIKeySXSOYTHMKCYVOO-KNDSDOTKSA-N
MW392.49 g/mol
LogP3.22
Rot. Bonds1

About [(1R,3S,5S,7E,9S,12R,13R)-9-hydroxy-5,9,13-trimethyl-16-methylidene-15-oxo-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-en-12-yl] acetate

[(1R,3S,5S,7E,9S,12R,13R)-9-hydroxy-5,9,13-trimethyl-16-methylidene-15-oxo-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-en-12-yl] acetate (PubChem CID 44518136) has the molecular formula C22H32O6 and a molecular weight of 392.49 g/mol. Its IUPAC name is [(1R,3S,5S,7E,9S,12R,13R)-9-hydroxy-5,9,13-trimethyl-16-methylidene-15-oxo-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-en-12-yl] acetate.

Molecular Properties

Compound Name[(1R,3S,5S,7E,9S,12R,13R)-9-hydroxy-5,9,13-trimethyl-16-methylidene-15-oxo-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-en-12-yl] acetate
PubChem CID44518136
Molecular FormulaC22H32O6
Molecular Weight392.49 g/mol
Exact Mass392.22
IUPAC Name[(1R,3S,5S,7E,9S,12R,13R)-9-hydroxy-5,9,13-trimethyl-16-methylidene-15-oxo-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-en-12-yl] acetate
SMILESC=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@@H]1O[C@@]1(C)C/C=C/[C@@](C)(O)CC[C@H]2OC(C)=O
InChIInChI=1S/C22H32O6/c1-14-16-7-12-22(5,28-19(14)24)17(26-15(2)23)8-11-20(3,25)9-6-10-21(4)18(13-16)27-21/h6,9,16-18,25H,1,7-8,10-13H2,2-5H3/b9-6+/t16-,17-,18+,20-,21+,22-/m1/s1
InChIKeySXSOYTHMKCYVOO-KNDSDOTKSA-N
XLogP3.22
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 53.22
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,5S,7E,9S,12R,13R)-9-hydroxy-5,9,13-trimethyl-16-methylidene-15-oxo-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-en-12-yl] acetate?
The IUPAC name of [(1R,3S,5S,7E,9S,12R,13R)-9-hydroxy-5,9,13-trimethyl-16-methylidene-15-oxo-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-en-12-yl] acetate (CID 44518136) is [(1R,3S,5S,7E,9S,12R,13R)-9-hydroxy-5,9,13-trimethyl-16-methylidene-15-oxo-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-en-12-yl] acetate.
What is the SMILES notation for [(1R,3S,5S,7E,9S,12R,13R)-9-hydroxy-5,9,13-trimethyl-16-methylidene-15-oxo-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-en-12-yl] acetate?
The canonical SMILES for [(1R,3S,5S,7E,9S,12R,13R)-9-hydroxy-5,9,13-trimethyl-16-methylidene-15-oxo-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-en-12-yl] acetate is C=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@@H]1O[C@@]1(C)C/C=C/[C@@](C)(O)CC[C@H]2OC(C)=O.
What is the InChIKey of [(1R,3S,5S,7E,9S,12R,13R)-9-hydroxy-5,9,13-trimethyl-16-methylidene-15-oxo-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-en-12-yl] acetate?
The InChIKey is SXSOYTHMKCYVOO-KNDSDOTKSA-N. The full InChI is InChI=1S/C22H32O6/c1-14-16-7-12-22(5,28-19(14)24)17(26-15(2)23)8-11-20(3,25)9-6-10-21(4)18(13-16)27-21/h6,9,16-18,25H,1,7-8,10-13H2,2-5H3/b9-6+/t16-,17-,18+,20-,21+,22-/m1/s1.
What are the key properties of [(1R,3S,5S,7E,9S,12R,13R)-9-hydroxy-5,9,13-trimethyl-16-methylidene-15-oxo-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-en-12-yl] acetate?
[(1R,3S,5S,7E,9S,12R,13R)-9-hydroxy-5,9,13-trimethyl-16-methylidene-15-oxo-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-en-12-yl] acetate has a molecular weight of 392.49 g/mol, XLogP of 3.22, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,5S,7E,9S,12R,13R)-9-hydroxy-5,9,13-trimethyl-16-methylidene-15-oxo-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-en-12-yl] acetate is sourced from PubChem (CID 44518136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).