(1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(2-methoxyethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one

C18H28O5 — CID 71763191

IUPAC(1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(2-methoxyethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
SMILESCOCC[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)/C=C/C(=O)O1
InChIInChI=1S/C18H28O5/c1-22-10-9-15-6-4-2-3-5-13-11-14(19)12-16(13)17(20)7-8-18(21)23-15/h3,5,7-8,13-17,19-20H,2,4,6,9-12H2,1H3/b5-3+,8-7+/t13-,14+,15-,16-,17-/m1/s1
InChIKeyYRNWYOCZYBQCDE-QFUPPCKTSA-N
MW324.42 g/mol
LogP1.98
Rot. Bonds3

About (1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(2-methoxyethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one

(1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(2-methoxyethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one (PubChem CID 71763191) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is (1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(2-methoxyethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one.

Molecular Properties

Compound Name(1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(2-methoxyethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
PubChem CID71763191
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Name(1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(2-methoxyethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
SMILESCOCC[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)/C=C/C(=O)O1
InChIInChI=1S/C18H28O5/c1-22-10-9-15-6-4-2-3-5-13-11-14(19)12-16(13)17(20)7-8-18(21)23-15/h3,5,7-8,13-17,19-20H,2,4,6,9-12H2,1H3/b5-3+,8-7+/t13-,14+,15-,16-,17-/m1/s1
InChIKeyYRNWYOCZYBQCDE-QFUPPCKTSA-N
XLogP1.98
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(2-methoxyethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(2-methoxyethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one?
The IUPAC name of (1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(2-methoxyethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one (CID 71763191) is (1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(2-methoxyethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one.
What is the SMILES notation for (1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(2-methoxyethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one?
The canonical SMILES for (1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(2-methoxyethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one is COCC[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)/C=C/C(=O)O1.
What is the InChIKey of (1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(2-methoxyethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one?
The InChIKey is YRNWYOCZYBQCDE-QFUPPCKTSA-N. The full InChI is InChI=1S/C18H28O5/c1-22-10-9-15-6-4-2-3-5-13-11-14(19)12-16(13)17(20)7-8-18(21)23-15/h3,5,7-8,13-17,19-20H,2,4,6,9-12H2,1H3/b5-3+,8-7+/t13-,14+,15-,16-,17-/m1/s1.
What are the key properties of (1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(2-methoxyethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one?
(1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(2-methoxyethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one has a molecular weight of 324.42 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(2-methoxyethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one is sourced from PubChem (CID 71763191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).