[(4R,5R,6E,10S)-5-acetyloxy-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] acetate

C19H30O5 — CID 10042769

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

About [(4R,5R,6E,10S)-5-acetyloxy-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] acetate

[(4R,5R,6E,10S)-5-acetyloxy-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] acetate (PubChem CID 10042769) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is [(4R,5R,6E,10S)-5-acetyloxy-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] acetate.

Molecular Properties

Compound Name[(4R,5R,6E,10S)-5-acetyloxy-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] acetate
PubChem CID10042769
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Name[(4R,5R,6E,10S)-5-acetyloxy-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] acetate
SMILESC=C[C@@](C)(O)CC/C=C(\C)[C@@H](OC(C)=O)[C@@H](C=C(C)C)OC(C)=O
InChIInChI=1S/C19H30O5/c1-8-19(7,22)11-9-10-14(4)18(24-16(6)21)17(12-13(2)3)23-15(5)20/h8,10,12,17-18,22H,1,9,11H2,2-7H3/b14-10+/t17-,18-,19-/m1/s1
InChIKeyHRCVDYKTTYCITA-QBPVHFAYSA-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 [(4R,5R,6E,10S)-5-acetyloxy-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] acetate?
The IUPAC name of [(4R,5R,6E,10S)-5-acetyloxy-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] acetate (CID 10042769) is [(4R,5R,6E,10S)-5-acetyloxy-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] acetate.
What is the SMILES notation for [(4R,5R,6E,10S)-5-acetyloxy-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] acetate?
The canonical SMILES for [(4R,5R,6E,10S)-5-acetyloxy-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] acetate is C=C[C@@](C)(O)CC/C=C(\C)[C@@H](OC(C)=O)[C@@H](C=C(C)C)OC(C)=O.
What is the InChIKey of [(4R,5R,6E,10S)-5-acetyloxy-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] acetate?
The InChIKey is HRCVDYKTTYCITA-QBPVHFAYSA-N. The full InChI is InChI=1S/C19H30O5/c1-8-19(7,22)11-9-10-14(4)18(24-16(6)21)17(12-13(2)3)23-15(5)20/h8,10,12,17-18,22H,1,9,11H2,2-7H3/b14-10+/t17-,18-,19-/m1/s1.
What are the key properties of [(4R,5R,6E,10S)-5-acetyloxy-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] acetate?
[(4R,5R,6E,10S)-5-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 [(4R,5R,6E,10S)-5-acetyloxy-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] acetate is sourced from PubChem (CID 10042769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).