[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] acetate

C18H26O5 — CID 10245570

IUPAC[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2[C@H](O)/C=C/C(=O)O[C@@H](C)CCC/C=C/[C@@H]2C1
InChIInChI=1S/C18H26O5/c1-12-6-4-3-5-7-14-10-15(23-13(2)19)11-16(14)17(20)8-9-18(21)22-12/h5,7-9,12,14-17,20H,3-4,6,10-11H2,1-2H3/b7-5+,9-8+/t12-,14+,15-,16+,17+/m0/s1
InChIKeyCADUJKRDAXBXOW-PQMJTKGWSA-N
MW322.40 g/mol
LogP2.53
Rot. Bonds1

About [(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] acetate

[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] acetate (PubChem CID 10245570) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is [(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] acetate
PubChem CID10245570
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Name[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2[C@H](O)/C=C/C(=O)O[C@@H](C)CCC/C=C/[C@@H]2C1
InChIInChI=1S/C18H26O5/c1-12-6-4-3-5-7-14-10-15(23-13(2)19)11-16(14)17(20)8-9-18(21)22-12/h5,7-9,12,14-17,20H,3-4,6,10-11H2,1-2H3/b7-5+,9-8+/t12-,14+,15-,16+,17+/m0/s1
InChIKeyCADUJKRDAXBXOW-PQMJTKGWSA-N
XLogP2.53
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] acetate?
The IUPAC name of [(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] acetate (CID 10245570) is [(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] acetate.
What is the SMILES notation for [(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] acetate?
The canonical SMILES for [(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] acetate is CC(=O)O[C@@H]1C[C@H]2[C@H](O)/C=C/C(=O)O[C@@H](C)CCC/C=C/[C@@H]2C1.
What is the InChIKey of [(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] acetate?
The InChIKey is CADUJKRDAXBXOW-PQMJTKGWSA-N. The full InChI is InChI=1S/C18H26O5/c1-12-6-4-3-5-7-14-10-15(23-13(2)19)11-16(14)17(20)8-9-18(21)22-12/h5,7-9,12,14-17,20H,3-4,6,10-11H2,1-2H3/b7-5+,9-8+/t12-,14+,15-,16+,17+/m0/s1.
What are the key properties of [(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] acetate?
[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] acetate has a molecular weight of 322.40 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] acetate is sourced from PubChem (CID 10245570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).