[(1R,4R,6S,8R,9R,10S,11S)-6-formyl-10-hydroxy-1-methyl-9-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-8-yl] acetate

C17H26O6 — CID 102397902

IUPAC[(1R,4R,6S,8R,9R,10S,11S)-6-formyl-10-hydroxy-1-methyl-9-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-8-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@]2(C=O)O[C@@H]2CC[C@@]2(C)O[C@H]2[C@@H](O)[C@H]1C(C)C
InChIInChI=1S/C17H26O6/c1-9(2)13-11(21-10(3)19)7-17(8-18)12(22-17)5-6-16(4)15(23-16)14(13)20/h8-9,11-15,20H,5-7H2,1-4H3/t11-,12-,13+,14+,15+,16-,17-/m1/s1
InChIKeyVOWGEZVKTJIMKD-BEPHGODMSA-N
MW326.39 g/mol
LogP1.23
Rot. Bonds3

About [(1R,4R,6S,8R,9R,10S,11S)-6-formyl-10-hydroxy-1-methyl-9-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-8-yl] acetate

[(1R,4R,6S,8R,9R,10S,11S)-6-formyl-10-hydroxy-1-methyl-9-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-8-yl] acetate (PubChem CID 102397902) has the molecular formula C17H26O6 and a molecular weight of 326.39 g/mol. Its IUPAC name is [(1R,4R,6S,8R,9R,10S,11S)-6-formyl-10-hydroxy-1-methyl-9-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-8-yl] acetate.

Molecular Properties

Compound Name[(1R,4R,6S,8R,9R,10S,11S)-6-formyl-10-hydroxy-1-methyl-9-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-8-yl] acetate
PubChem CID102397902
Molecular FormulaC17H26O6
Molecular Weight326.39 g/mol
Exact Mass326.17
IUPAC Name[(1R,4R,6S,8R,9R,10S,11S)-6-formyl-10-hydroxy-1-methyl-9-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-8-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@]2(C=O)O[C@@H]2CC[C@@]2(C)O[C@H]2[C@@H](O)[C@H]1C(C)C
InChIInChI=1S/C17H26O6/c1-9(2)13-11(21-10(3)19)7-17(8-18)12(22-17)5-6-16(4)15(23-16)14(13)20/h8-9,11-15,20H,5-7H2,1-4H3/t11-,12-,13+,14+,15+,16-,17-/m1/s1
InChIKeyVOWGEZVKTJIMKD-BEPHGODMSA-N
XLogP1.23
TPSA88.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,4R,6S,8R,9R,10S,11S)-6-formyl-10-hydroxy-1-methyl-9-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-8-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4R,6S,8R,9R,10S,11S)-6-formyl-10-hydroxy-1-methyl-9-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-8-yl] acetate?
The IUPAC name of [(1R,4R,6S,8R,9R,10S,11S)-6-formyl-10-hydroxy-1-methyl-9-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-8-yl] acetate (CID 102397902) is [(1R,4R,6S,8R,9R,10S,11S)-6-formyl-10-hydroxy-1-methyl-9-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-8-yl] acetate.
What is the SMILES notation for [(1R,4R,6S,8R,9R,10S,11S)-6-formyl-10-hydroxy-1-methyl-9-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-8-yl] acetate?
The canonical SMILES for [(1R,4R,6S,8R,9R,10S,11S)-6-formyl-10-hydroxy-1-methyl-9-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-8-yl] acetate is CC(=O)O[C@@H]1C[C@]2(C=O)O[C@@H]2CC[C@@]2(C)O[C@H]2[C@@H](O)[C@H]1C(C)C.
What is the InChIKey of [(1R,4R,6S,8R,9R,10S,11S)-6-formyl-10-hydroxy-1-methyl-9-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-8-yl] acetate?
The InChIKey is VOWGEZVKTJIMKD-BEPHGODMSA-N. The full InChI is InChI=1S/C17H26O6/c1-9(2)13-11(21-10(3)19)7-17(8-18)12(22-17)5-6-16(4)15(23-16)14(13)20/h8-9,11-15,20H,5-7H2,1-4H3/t11-,12-,13+,14+,15+,16-,17-/m1/s1.
What are the key properties of [(1R,4R,6S,8R,9R,10S,11S)-6-formyl-10-hydroxy-1-methyl-9-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-8-yl] acetate?
[(1R,4R,6S,8R,9R,10S,11S)-6-formyl-10-hydroxy-1-methyl-9-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-8-yl] acetate has a molecular weight of 326.39 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,6S,8R,9R,10S,11S)-6-formyl-10-hydroxy-1-methyl-9-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-8-yl] acetate is sourced from PubChem (CID 102397902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).