[(2R,3R)-3-acetyloxy-3,7-dimethyl-1-propan-2-ylsulfanyloct-6-en-2-yl] acetate

C17H30O4S — CID 11045781

IUPAC[(2R,3R)-3-acetyloxy-3,7-dimethyl-1-propan-2-ylsulfanyloct-6-en-2-yl] acetate
SMILESCC(=O)O[C@@H](CSC(C)C)[C@@](C)(CCC=C(C)C)OC(C)=O
InChIInChI=1S/C17H30O4S/c1-12(2)9-8-10-17(7,21-15(6)19)16(20-14(5)18)11-22-13(3)4/h9,13,16H,8,10-11H2,1-7H3/t16-,17+/m0/s1
InChIKeyBQCKIKVIWMMNAG-DLBZAZTESA-N
MW330.49 g/mol
LogP4.13
Rot. Bonds9

About [(2R,3R)-3-acetyloxy-3,7-dimethyl-1-propan-2-ylsulfanyloct-6-en-2-yl] acetate

[(2R,3R)-3-acetyloxy-3,7-dimethyl-1-propan-2-ylsulfanyloct-6-en-2-yl] acetate (PubChem CID 11045781) has the molecular formula C17H30O4S and a molecular weight of 330.49 g/mol. Its IUPAC name is [(2R,3R)-3-acetyloxy-3,7-dimethyl-1-propan-2-ylsulfanyloct-6-en-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3R)-3-acetyloxy-3,7-dimethyl-1-propan-2-ylsulfanyloct-6-en-2-yl] acetate
PubChem CID11045781
Molecular FormulaC17H30O4S
Molecular Weight330.49 g/mol
Exact Mass330.19
IUPAC Name[(2R,3R)-3-acetyloxy-3,7-dimethyl-1-propan-2-ylsulfanyloct-6-en-2-yl] acetate
SMILESCC(=O)O[C@@H](CSC(C)C)[C@@](C)(CCC=C(C)C)OC(C)=O
InChIInChI=1S/C17H30O4S/c1-12(2)9-8-10-17(7,21-15(6)19)16(20-14(5)18)11-22-13(3)4/h9,13,16H,8,10-11H2,1-7H3/t16-,17+/m0/s1
InChIKeyBQCKIKVIWMMNAG-DLBZAZTESA-N
XLogP4.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.49
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-acetyloxy-3,7-dimethyl-1-propan-2-ylsulfanyloct-6-en-2-yl] acetate?
The IUPAC name of [(2R,3R)-3-acetyloxy-3,7-dimethyl-1-propan-2-ylsulfanyloct-6-en-2-yl] acetate (CID 11045781) is [(2R,3R)-3-acetyloxy-3,7-dimethyl-1-propan-2-ylsulfanyloct-6-en-2-yl] acetate.
What is the SMILES notation for [(2R,3R)-3-acetyloxy-3,7-dimethyl-1-propan-2-ylsulfanyloct-6-en-2-yl] acetate?
The canonical SMILES for [(2R,3R)-3-acetyloxy-3,7-dimethyl-1-propan-2-ylsulfanyloct-6-en-2-yl] acetate is CC(=O)O[C@@H](CSC(C)C)[C@@](C)(CCC=C(C)C)OC(C)=O.
What is the InChIKey of [(2R,3R)-3-acetyloxy-3,7-dimethyl-1-propan-2-ylsulfanyloct-6-en-2-yl] acetate?
The InChIKey is BQCKIKVIWMMNAG-DLBZAZTESA-N. The full InChI is InChI=1S/C17H30O4S/c1-12(2)9-8-10-17(7,21-15(6)19)16(20-14(5)18)11-22-13(3)4/h9,13,16H,8,10-11H2,1-7H3/t16-,17+/m0/s1.
What are the key properties of [(2R,3R)-3-acetyloxy-3,7-dimethyl-1-propan-2-ylsulfanyloct-6-en-2-yl] acetate?
[(2R,3R)-3-acetyloxy-3,7-dimethyl-1-propan-2-ylsulfanyloct-6-en-2-yl] acetate has a molecular weight of 330.49 g/mol, XLogP of 4.13, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-acetyloxy-3,7-dimethyl-1-propan-2-ylsulfanyloct-6-en-2-yl] acetate is sourced from PubChem (CID 11045781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).