(1R,7S,11E,13S,15S)-15-(methoxymethoxy)-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-ene-2,5-dione

C18H28O5 — CID 16724638

IUPAC(1R,7S,11E,13S,15S)-15-(methoxymethoxy)-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-ene-2,5-dione
SMILESCOCO[C@H]1C[C@H]2/C=C/CCC[C@H](C)OC(=O)CCC(=O)[C@@H]2C1
InChIInChI=1S/C18H28O5/c1-13-6-4-3-5-7-14-10-15(22-12-21-2)11-16(14)17(19)8-9-18(20)23-13/h5,7,13-16H,3-4,6,8-12H2,1-2H3/b7-5+/t13-,14+,15-,16+/m0/s1
InChIKeyKETAIZJFOLNGFG-ZCGUEBEASA-N
MW324.42 g/mol
LogP3.02
Rot. Bonds3

About (1R,7S,11E,13S,15S)-15-(methoxymethoxy)-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-ene-2,5-dione

(1R,7S,11E,13S,15S)-15-(methoxymethoxy)-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-ene-2,5-dione (PubChem CID 16724638) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is (1R,7S,11E,13S,15S)-15-(methoxymethoxy)-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-ene-2,5-dione.

Molecular Properties

Compound Name(1R,7S,11E,13S,15S)-15-(methoxymethoxy)-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-ene-2,5-dione
PubChem CID16724638
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Name(1R,7S,11E,13S,15S)-15-(methoxymethoxy)-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-ene-2,5-dione
SMILESCOCO[C@H]1C[C@H]2/C=C/CCC[C@H](C)OC(=O)CCC(=O)[C@@H]2C1
InChIInChI=1S/C18H28O5/c1-13-6-4-3-5-7-14-10-15(22-12-21-2)11-16(14)17(19)8-9-18(20)23-13/h5,7,13-16H,3-4,6,8-12H2,1-2H3/b7-5+/t13-,14+,15-,16+/m0/s1
InChIKeyKETAIZJFOLNGFG-ZCGUEBEASA-N
XLogP3.02
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,7S,11E,13S,15S)-15-(methoxymethoxy)-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-ene-2,5-dione?
The IUPAC name of (1R,7S,11E,13S,15S)-15-(methoxymethoxy)-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-ene-2,5-dione (CID 16724638) is (1R,7S,11E,13S,15S)-15-(methoxymethoxy)-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-ene-2,5-dione.
What is the SMILES notation for (1R,7S,11E,13S,15S)-15-(methoxymethoxy)-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-ene-2,5-dione?
The canonical SMILES for (1R,7S,11E,13S,15S)-15-(methoxymethoxy)-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-ene-2,5-dione is COCO[C@H]1C[C@H]2/C=C/CCC[C@H](C)OC(=O)CCC(=O)[C@@H]2C1.
What is the InChIKey of (1R,7S,11E,13S,15S)-15-(methoxymethoxy)-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-ene-2,5-dione?
The InChIKey is KETAIZJFOLNGFG-ZCGUEBEASA-N. The full InChI is InChI=1S/C18H28O5/c1-13-6-4-3-5-7-14-10-15(22-12-21-2)11-16(14)17(19)8-9-18(20)23-13/h5,7,13-16H,3-4,6,8-12H2,1-2H3/b7-5+/t13-,14+,15-,16+/m0/s1.
What are the key properties of (1R,7S,11E,13S,15S)-15-(methoxymethoxy)-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-ene-2,5-dione?
(1R,7S,11E,13S,15S)-15-(methoxymethoxy)-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-ene-2,5-dione has a molecular weight of 324.42 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S,11E,13S,15S)-15-(methoxymethoxy)-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-ene-2,5-dione is sourced from PubChem (CID 16724638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).