(2-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-10-yl) acetate

C17H24O6 — CID 14021261

IUPAC(2-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-10-yl) acetate
SMILESC=C1C(=O)OC2C(OC(C)=O)C(C)CCCC3(C)OC3C(O)C12
InChIInChI=1S/C17H24O6/c1-8-6-5-7-17(4)15(23-17)12(19)11-9(2)16(20)22-14(11)13(8)21-10(3)18/h8,11-15,19H,2,5-7H2,1,3-4H3
InChIKeyZZIWIHVMLLHIPS-UHFFFAOYSA-N
MW324.37 g/mol
LogP1.35
Rot. Bonds1

About (2-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-10-yl) acetate

(2-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-10-yl) acetate (PubChem CID 14021261) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is (2-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-10-yl) acetate.

Molecular Properties

Compound Name(2-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-10-yl) acetate
PubChem CID14021261
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Name(2-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-10-yl) acetate
SMILESC=C1C(=O)OC2C(OC(C)=O)C(C)CCCC3(C)OC3C(O)C12
InChIInChI=1S/C17H24O6/c1-8-6-5-7-17(4)15(23-17)12(19)11-9(2)16(20)22-14(11)13(8)21-10(3)18/h8,11-15,19H,2,5-7H2,1,3-4H3
InChIKeyZZIWIHVMLLHIPS-UHFFFAOYSA-N
XLogP1.35
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 (2-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-10-yl) acetate?
The IUPAC name of (2-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-10-yl) acetate (CID 14021261) is (2-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-10-yl) acetate.
What is the SMILES notation for (2-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-10-yl) acetate?
The canonical SMILES for (2-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-10-yl) acetate is C=C1C(=O)OC2C(OC(C)=O)C(C)CCCC3(C)OC3C(O)C12.
What is the InChIKey of (2-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-10-yl) acetate?
The InChIKey is ZZIWIHVMLLHIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O6/c1-8-6-5-7-17(4)15(23-17)12(19)11-9(2)16(20)22-14(11)13(8)21-10(3)18/h8,11-15,19H,2,5-7H2,1,3-4H3.
What are the key properties of (2-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-10-yl) acetate?
(2-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-10-yl) acetate has a molecular weight of 324.37 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-10-yl) acetate is sourced from PubChem (CID 14021261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).