(1R,3E,7S,11E,13S,15S)-15-(methoxymethoxy)-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-diene-2,5-dione

C18H26O5 — CID 10881807

IUPAC(1R,3E,7S,11E,13S,15S)-15-(methoxymethoxy)-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-diene-2,5-dione
SMILESCOCO[C@H]1C[C@H]2/C=C/CCC[C@H](C)OC(=O)/C=C/C(=O)[C@@H]2C1
InChIInChI=1S/C18H26O5/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/h5,7-9,13-16H,3-4,6,10-12H2,1-2H3/b7-5+,9-8+/t13-,14+,15-,16+/m0/s1
InChIKeyGGYHJUVQLQWTBC-ZKNOGZQLSA-N
MW322.40 g/mol
LogP2.80
Rot. Bonds3

About (1R,3E,7S,11E,13S,15S)-15-(methoxymethoxy)-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-diene-2,5-dione

(1R,3E,7S,11E,13S,15S)-15-(methoxymethoxy)-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-diene-2,5-dione (PubChem CID 10881807) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is (1R,3E,7S,11E,13S,15S)-15-(methoxymethoxy)-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-diene-2,5-dione.

Molecular Properties

Compound Name(1R,3E,7S,11E,13S,15S)-15-(methoxymethoxy)-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-diene-2,5-dione
PubChem CID10881807
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Name(1R,3E,7S,11E,13S,15S)-15-(methoxymethoxy)-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-diene-2,5-dione
SMILESCOCO[C@H]1C[C@H]2/C=C/CCC[C@H](C)OC(=O)/C=C/C(=O)[C@@H]2C1
InChIInChI=1S/C18H26O5/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/h5,7-9,13-16H,3-4,6,10-12H2,1-2H3/b7-5+,9-8+/t13-,14+,15-,16+/m0/s1
InChIKeyGGYHJUVQLQWTBC-ZKNOGZQLSA-N
XLogP2.80
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.80
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,3E,7S,11E,13S,15S)-15-(methoxymethoxy)-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-diene-2,5-dione?
The IUPAC name of (1R,3E,7S,11E,13S,15S)-15-(methoxymethoxy)-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-diene-2,5-dione (CID 10881807) is (1R,3E,7S,11E,13S,15S)-15-(methoxymethoxy)-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-diene-2,5-dione.
What is the SMILES notation for (1R,3E,7S,11E,13S,15S)-15-(methoxymethoxy)-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-diene-2,5-dione?
The canonical SMILES for (1R,3E,7S,11E,13S,15S)-15-(methoxymethoxy)-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-diene-2,5-dione is COCO[C@H]1C[C@H]2/C=C/CCC[C@H](C)OC(=O)/C=C/C(=O)[C@@H]2C1.
What is the InChIKey of (1R,3E,7S,11E,13S,15S)-15-(methoxymethoxy)-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-diene-2,5-dione?
The InChIKey is GGYHJUVQLQWTBC-ZKNOGZQLSA-N. The full InChI is InChI=1S/C18H26O5/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/h5,7-9,13-16H,3-4,6,10-12H2,1-2H3/b7-5+,9-8+/t13-,14+,15-,16+/m0/s1.
What are the key properties of (1R,3E,7S,11E,13S,15S)-15-(methoxymethoxy)-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-diene-2,5-dione?
(1R,3E,7S,11E,13S,15S)-15-(methoxymethoxy)-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-diene-2,5-dione has a molecular weight of 322.40 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3E,7S,11E,13S,15S)-15-(methoxymethoxy)-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-diene-2,5-dione is sourced from PubChem (CID 10881807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).