[(4S,6E,8S,10R)-8-acetyloxy-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] acetate

C19H30O5 — CID 14707122

IUPAC[(4S,6E,8S,10R)-8-acetyloxy-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] acetate
SMILESC=C[C@](C)(O)C[C@@H](/C=C(\C)C[C@@H](C=C(C)C)OC(C)=O)OC(C)=O
InChIInChI=1S/C19H30O5/c1-8-19(7,22)12-18(24-16(6)21)11-14(4)10-17(9-13(2)3)23-15(5)20/h8-9,11,17-18,22H,1,10,12H2,2-7H3/b14-11+/t17-,18-,19+/m1/s1
InChIKeyZWCHRIPZSGWZAL-LBKPJZIZSA-N
MW338.44 g/mol
LogP3.48
Rot. Bonds9

About [(4S,6E,8S,10R)-8-acetyloxy-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] acetate

[(4S,6E,8S,10R)-8-acetyloxy-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] acetate (PubChem CID 14707122) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is [(4S,6E,8S,10R)-8-acetyloxy-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] acetate.

Molecular Properties

Compound Name[(4S,6E,8S,10R)-8-acetyloxy-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] acetate
PubChem CID14707122
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Name[(4S,6E,8S,10R)-8-acetyloxy-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] acetate
SMILESC=C[C@](C)(O)C[C@@H](/C=C(\C)C[C@@H](C=C(C)C)OC(C)=O)OC(C)=O
InChIInChI=1S/C19H30O5/c1-8-19(7,22)12-18(24-16(6)21)11-14(4)10-17(9-13(2)3)23-15(5)20/h8-9,11,17-18,22H,1,10,12H2,2-7H3/b14-11+/t17-,18-,19+/m1/s1
InChIKeyZWCHRIPZSGWZAL-LBKPJZIZSA-N
XLogP3.48
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.48
H-Bond Donors ≤ 51
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 [(4S,6E,8S,10R)-8-acetyloxy-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] acetate?
The IUPAC name of [(4S,6E,8S,10R)-8-acetyloxy-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] acetate (CID 14707122) is [(4S,6E,8S,10R)-8-acetyloxy-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] acetate.
What is the SMILES notation for [(4S,6E,8S,10R)-8-acetyloxy-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] acetate?
The canonical SMILES for [(4S,6E,8S,10R)-8-acetyloxy-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] acetate is C=C[C@](C)(O)C[C@@H](/C=C(\C)C[C@@H](C=C(C)C)OC(C)=O)OC(C)=O.
What is the InChIKey of [(4S,6E,8S,10R)-8-acetyloxy-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] acetate?
The InChIKey is ZWCHRIPZSGWZAL-LBKPJZIZSA-N. The full InChI is InChI=1S/C19H30O5/c1-8-19(7,22)12-18(24-16(6)21)11-14(4)10-17(9-13(2)3)23-15(5)20/h8-9,11,17-18,22H,1,10,12H2,2-7H3/b14-11+/t17-,18-,19+/m1/s1.
What are the key properties of [(4S,6E,8S,10R)-8-acetyloxy-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] acetate?
[(4S,6E,8S,10R)-8-acetyloxy-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] acetate has a molecular weight of 338.44 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,6E,8S,10R)-8-acetyloxy-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] acetate is sourced from PubChem (CID 14707122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).