[(1R,3S,10R,11S,14R)-10-hydroxy-6,6,13,13-tetramethyl-8-oxo-2,5,12-trioxatetracyclo[9.4.0.01,3.04,9]pentadec-4(9)-en-14-yl] acetate

C18H24O7 — CID 90681916

IUPAC[(1R,3S,10R,11S,14R)-10-hydroxy-6,6,13,13-tetramethyl-8-oxo-2,5,12-trioxatetracyclo[9.4.0.01,3.04,9]pentadec-4(9)-en-14-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@]23O[C@H]2C2=C(C(=O)CC(C)(C)O2)[C@@H](O)[C@@H]3OC1(C)C
InChIInChI=1S/C18H24O7/c1-8(19)22-10-7-18-14(24-17(10,4)5)12(21)11-9(20)6-16(2,3)23-13(11)15(18)25-18/h10,12,14-15,21H,6-7H2,1-5H3/t10-,12-,14+,15+,18-/m1/s1
InChIKeyQTHPDXJRVSEFDY-FYEODOKUSA-N
MW352.38 g/mol
LogP1.02
Rot. Bonds1

About [(1R,3S,10R,11S,14R)-10-hydroxy-6,6,13,13-tetramethyl-8-oxo-2,5,12-trioxatetracyclo[9.4.0.01,3.04,9]pentadec-4(9)-en-14-yl] acetate

[(1R,3S,10R,11S,14R)-10-hydroxy-6,6,13,13-tetramethyl-8-oxo-2,5,12-trioxatetracyclo[9.4.0.01,3.04,9]pentadec-4(9)-en-14-yl] acetate (PubChem CID 90681916) has the molecular formula C18H24O7 and a molecular weight of 352.38 g/mol. Its IUPAC name is [(1R,3S,10R,11S,14R)-10-hydroxy-6,6,13,13-tetramethyl-8-oxo-2,5,12-trioxatetracyclo[9.4.0.01,3.04,9]pentadec-4(9)-en-14-yl] acetate.

Molecular Properties

Compound Name[(1R,3S,10R,11S,14R)-10-hydroxy-6,6,13,13-tetramethyl-8-oxo-2,5,12-trioxatetracyclo[9.4.0.01,3.04,9]pentadec-4(9)-en-14-yl] acetate
PubChem CID90681916
Molecular FormulaC18H24O7
Molecular Weight352.38 g/mol
Exact Mass352.15
IUPAC Name[(1R,3S,10R,11S,14R)-10-hydroxy-6,6,13,13-tetramethyl-8-oxo-2,5,12-trioxatetracyclo[9.4.0.01,3.04,9]pentadec-4(9)-en-14-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@]23O[C@H]2C2=C(C(=O)CC(C)(C)O2)[C@@H](O)[C@@H]3OC1(C)C
InChIInChI=1S/C18H24O7/c1-8(19)22-10-7-18-14(24-17(10,4)5)12(21)11-9(20)6-16(2,3)23-13(11)15(18)25-18/h10,12,14-15,21H,6-7H2,1-5H3/t10-,12-,14+,15+,18-/m1/s1
InChIKeyQTHPDXJRVSEFDY-FYEODOKUSA-N
XLogP1.02
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,3S,10R,11S,14R)-10-hydroxy-6,6,13,13-tetramethyl-8-oxo-2,5,12-trioxatetracyclo[9.4.0.01,3.04,9]pentadec-4(9)-en-14-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,10R,11S,14R)-10-hydroxy-6,6,13,13-tetramethyl-8-oxo-2,5,12-trioxatetracyclo[9.4.0.01,3.04,9]pentadec-4(9)-en-14-yl] acetate?
The IUPAC name of [(1R,3S,10R,11S,14R)-10-hydroxy-6,6,13,13-tetramethyl-8-oxo-2,5,12-trioxatetracyclo[9.4.0.01,3.04,9]pentadec-4(9)-en-14-yl] acetate (CID 90681916) is [(1R,3S,10R,11S,14R)-10-hydroxy-6,6,13,13-tetramethyl-8-oxo-2,5,12-trioxatetracyclo[9.4.0.01,3.04,9]pentadec-4(9)-en-14-yl] acetate.
What is the SMILES notation for [(1R,3S,10R,11S,14R)-10-hydroxy-6,6,13,13-tetramethyl-8-oxo-2,5,12-trioxatetracyclo[9.4.0.01,3.04,9]pentadec-4(9)-en-14-yl] acetate?
The canonical SMILES for [(1R,3S,10R,11S,14R)-10-hydroxy-6,6,13,13-tetramethyl-8-oxo-2,5,12-trioxatetracyclo[9.4.0.01,3.04,9]pentadec-4(9)-en-14-yl] acetate is CC(=O)O[C@@H]1C[C@]23O[C@H]2C2=C(C(=O)CC(C)(C)O2)[C@@H](O)[C@@H]3OC1(C)C.
What is the InChIKey of [(1R,3S,10R,11S,14R)-10-hydroxy-6,6,13,13-tetramethyl-8-oxo-2,5,12-trioxatetracyclo[9.4.0.01,3.04,9]pentadec-4(9)-en-14-yl] acetate?
The InChIKey is QTHPDXJRVSEFDY-FYEODOKUSA-N. The full InChI is InChI=1S/C18H24O7/c1-8(19)22-10-7-18-14(24-17(10,4)5)12(21)11-9(20)6-16(2,3)23-13(11)15(18)25-18/h10,12,14-15,21H,6-7H2,1-5H3/t10-,12-,14+,15+,18-/m1/s1.
What are the key properties of [(1R,3S,10R,11S,14R)-10-hydroxy-6,6,13,13-tetramethyl-8-oxo-2,5,12-trioxatetracyclo[9.4.0.01,3.04,9]pentadec-4(9)-en-14-yl] acetate?
[(1R,3S,10R,11S,14R)-10-hydroxy-6,6,13,13-tetramethyl-8-oxo-2,5,12-trioxatetracyclo[9.4.0.01,3.04,9]pentadec-4(9)-en-14-yl] acetate has a molecular weight of 352.38 g/mol, XLogP of 1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,10R,11S,14R)-10-hydroxy-6,6,13,13-tetramethyl-8-oxo-2,5,12-trioxatetracyclo[9.4.0.01,3.04,9]pentadec-4(9)-en-14-yl] acetate is sourced from PubChem (CID 90681916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).