[(1R,2R,6R)-6-(12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl)-3-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate

C24H34O5 — CID 139587333

IUPAC[(1R,2R,6R)-6-(12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl)-3-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
SMILESCC(=O)O[C@@H]1C(C)=CC(=O)[C@]2(CC=C(C)CCC=C(C)CCC=C(C)CO)O[C@H]12
InChIInChI=1S/C24H34O5/c1-16(9-7-11-18(3)15-25)8-6-10-17(2)12-13-24-21(27)14-19(4)22(23(24)29-24)28-20(5)26/h8,11-12,14,22-23,25H,6-7,9-10,13,15H2,1-5H3/t22-,23-,24+/m1/s1
InChIKeyULUIYCOUZXIMPX-SMIHKQSGSA-N
MW402.53 g/mol
LogP4.37
Rot. Bonds10

About [(1R,2R,6R)-6-(12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl)-3-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate

[(1R,2R,6R)-6-(12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl)-3-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate (PubChem CID 139587333) has the molecular formula C24H34O5 and a molecular weight of 402.53 g/mol. Its IUPAC name is [(1R,2R,6R)-6-(12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl)-3-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,6R)-6-(12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl)-3-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
PubChem CID139587333
Molecular FormulaC24H34O5
Molecular Weight402.53 g/mol
Exact Mass402.24
IUPAC Name[(1R,2R,6R)-6-(12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl)-3-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
SMILESCC(=O)O[C@@H]1C(C)=CC(=O)[C@]2(CC=C(C)CCC=C(C)CCC=C(C)CO)O[C@H]12
InChIInChI=1S/C24H34O5/c1-16(9-7-11-18(3)15-25)8-6-10-17(2)12-13-24-21(27)14-19(4)22(23(24)29-24)28-20(5)26/h8,11-12,14,22-23,25H,6-7,9-10,13,15H2,1-5H3/t22-,23-,24+/m1/s1
InChIKeyULUIYCOUZXIMPX-SMIHKQSGSA-N
XLogP4.37
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,2R,6R)-6-(12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl)-3-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,6R)-6-(12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl)-3-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate?
The IUPAC name of [(1R,2R,6R)-6-(12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl)-3-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate (CID 139587333) is [(1R,2R,6R)-6-(12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl)-3-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate.
What is the SMILES notation for [(1R,2R,6R)-6-(12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl)-3-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate?
The canonical SMILES for [(1R,2R,6R)-6-(12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl)-3-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate is CC(=O)O[C@@H]1C(C)=CC(=O)[C@]2(CC=C(C)CCC=C(C)CCC=C(C)CO)O[C@H]12.
What is the InChIKey of [(1R,2R,6R)-6-(12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl)-3-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate?
The InChIKey is ULUIYCOUZXIMPX-SMIHKQSGSA-N. The full InChI is InChI=1S/C24H34O5/c1-16(9-7-11-18(3)15-25)8-6-10-17(2)12-13-24-21(27)14-19(4)22(23(24)29-24)28-20(5)26/h8,11-12,14,22-23,25H,6-7,9-10,13,15H2,1-5H3/t22-,23-,24+/m1/s1.
What are the key properties of [(1R,2R,6R)-6-(12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl)-3-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate?
[(1R,2R,6R)-6-(12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl)-3-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate has a molecular weight of 402.53 g/mol, XLogP of 4.37, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,6R)-6-(12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl)-3-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate is sourced from PubChem (CID 139587333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).