[(1S,2S,5S,6R,8S,9S,10R,11S)-11-hydroxy-3,3,6,10-tetramethyl-7-oxo-12-oxatetracyclo[7.2.1.02,5.06,11]dodecan-8-yl] acetate

C17H24O5 — CID 162876844

IUPAC[(1S,2S,5S,6R,8S,9S,10R,11S)-11-hydroxy-3,3,6,10-tetramethyl-7-oxo-12-oxatetracyclo[7.2.1.02,5.06,11]dodecan-8-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)[C@]2(C)[C@H]3CC(C)(C)[C@H]3[C@@H]3O[C@H]1[C@@H](C)[C@@]32O
InChIInChI=1S/C17H24O5/c1-7-11-12(21-8(2)18)13(19)16(5)9-6-15(3,4)10(9)14(22-11)17(7,16)20/h7,9-12,14,20H,6H2,1-5H3/t7-,9+,10-,11+,12+,14+,16+,17-/m1/s1
InChIKeyFCGDFATZPYTRDQ-XNFRXFTFSA-N
MW308.37 g/mol
LogP1.32
Rot. Bonds1

About [(1S,2S,5S,6R,8S,9S,10R,11S)-11-hydroxy-3,3,6,10-tetramethyl-7-oxo-12-oxatetracyclo[7.2.1.02,5.06,11]dodecan-8-yl] acetate

[(1S,2S,5S,6R,8S,9S,10R,11S)-11-hydroxy-3,3,6,10-tetramethyl-7-oxo-12-oxatetracyclo[7.2.1.02,5.06,11]dodecan-8-yl] acetate (PubChem CID 162876844) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is [(1S,2S,5S,6R,8S,9S,10R,11S)-11-hydroxy-3,3,6,10-tetramethyl-7-oxo-12-oxatetracyclo[7.2.1.02,5.06,11]dodecan-8-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,5S,6R,8S,9S,10R,11S)-11-hydroxy-3,3,6,10-tetramethyl-7-oxo-12-oxatetracyclo[7.2.1.02,5.06,11]dodecan-8-yl] acetate
PubChem CID162876844
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name[(1S,2S,5S,6R,8S,9S,10R,11S)-11-hydroxy-3,3,6,10-tetramethyl-7-oxo-12-oxatetracyclo[7.2.1.02,5.06,11]dodecan-8-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)[C@]2(C)[C@H]3CC(C)(C)[C@H]3[C@@H]3O[C@H]1[C@@H](C)[C@@]32O
InChIInChI=1S/C17H24O5/c1-7-11-12(21-8(2)18)13(19)16(5)9-6-15(3,4)10(9)14(22-11)17(7,16)20/h7,9-12,14,20H,6H2,1-5H3/t7-,9+,10-,11+,12+,14+,16+,17-/m1/s1
InChIKeyFCGDFATZPYTRDQ-XNFRXFTFSA-N
XLogP1.32
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S,2S,5S,6R,8S,9S,10R,11S)-11-hydroxy-3,3,6,10-tetramethyl-7-oxo-12-oxatetracyclo[7.2.1.02,5.06,11]dodecan-8-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S,6R,8S,9S,10R,11S)-11-hydroxy-3,3,6,10-tetramethyl-7-oxo-12-oxatetracyclo[7.2.1.02,5.06,11]dodecan-8-yl] acetate?
The IUPAC name of [(1S,2S,5S,6R,8S,9S,10R,11S)-11-hydroxy-3,3,6,10-tetramethyl-7-oxo-12-oxatetracyclo[7.2.1.02,5.06,11]dodecan-8-yl] acetate (CID 162876844) is [(1S,2S,5S,6R,8S,9S,10R,11S)-11-hydroxy-3,3,6,10-tetramethyl-7-oxo-12-oxatetracyclo[7.2.1.02,5.06,11]dodecan-8-yl] acetate.
What is the SMILES notation for [(1S,2S,5S,6R,8S,9S,10R,11S)-11-hydroxy-3,3,6,10-tetramethyl-7-oxo-12-oxatetracyclo[7.2.1.02,5.06,11]dodecan-8-yl] acetate?
The canonical SMILES for [(1S,2S,5S,6R,8S,9S,10R,11S)-11-hydroxy-3,3,6,10-tetramethyl-7-oxo-12-oxatetracyclo[7.2.1.02,5.06,11]dodecan-8-yl] acetate is CC(=O)O[C@@H]1C(=O)[C@]2(C)[C@H]3CC(C)(C)[C@H]3[C@@H]3O[C@H]1[C@@H](C)[C@@]32O.
What is the InChIKey of [(1S,2S,5S,6R,8S,9S,10R,11S)-11-hydroxy-3,3,6,10-tetramethyl-7-oxo-12-oxatetracyclo[7.2.1.02,5.06,11]dodecan-8-yl] acetate?
The InChIKey is FCGDFATZPYTRDQ-XNFRXFTFSA-N. The full InChI is InChI=1S/C17H24O5/c1-7-11-12(21-8(2)18)13(19)16(5)9-6-15(3,4)10(9)14(22-11)17(7,16)20/h7,9-12,14,20H,6H2,1-5H3/t7-,9+,10-,11+,12+,14+,16+,17-/m1/s1.
What are the key properties of [(1S,2S,5S,6R,8S,9S,10R,11S)-11-hydroxy-3,3,6,10-tetramethyl-7-oxo-12-oxatetracyclo[7.2.1.02,5.06,11]dodecan-8-yl] acetate?
[(1S,2S,5S,6R,8S,9S,10R,11S)-11-hydroxy-3,3,6,10-tetramethyl-7-oxo-12-oxatetracyclo[7.2.1.02,5.06,11]dodecan-8-yl] acetate has a molecular weight of 308.37 g/mol, XLogP of 1.32, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5S,6R,8S,9S,10R,11S)-11-hydroxy-3,3,6,10-tetramethyl-7-oxo-12-oxatetracyclo[7.2.1.02,5.06,11]dodecan-8-yl] acetate is sourced from PubChem (CID 162876844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).