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

C16H24O5 — CID 71762976

IUPAC(1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(hydroxymethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
SMILESO=C1/C=C/[C@@H](O)[C@@H]2C[C@@H](O)C[C@H]2/C=C/CCC[C@H](CO)O1
InChIInChI=1S/C16H24O5/c17-10-13-5-3-1-2-4-11-8-12(18)9-14(11)15(19)6-7-16(20)21-13/h2,4,6-7,11-15,17-19H,1,3,5,8-10H2/b4-2+,7-6+/t11-,12+,13-,14-,15-/m1/s1
InChIKeyJJVIADUWPHPPMN-OLQAYZGXSA-N
MW296.36 g/mol
LogP0.93
Rot. Bonds1

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

(1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(hydroxymethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one (PubChem CID 71762976) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is (1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(hydroxymethyl)-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-(hydroxymethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
PubChem CID71762976
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name(1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(hydroxymethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
SMILESO=C1/C=C/[C@@H](O)[C@@H]2C[C@@H](O)C[C@H]2/C=C/CCC[C@H](CO)O1
InChIInChI=1S/C16H24O5/c17-10-13-5-3-1-2-4-11-8-12(18)9-14(11)15(19)6-7-16(20)21-13/h2,4,6-7,11-15,17-19H,1,3,5,8-10H2/b4-2+,7-6+/t11-,12+,13-,14-,15-/m1/s1
InChIKeyJJVIADUWPHPPMN-OLQAYZGXSA-N
XLogP0.93
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 50.93
H-Bond Donors ≤ 53
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-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one (CID 71762976) is (1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one is O=C1/C=C/[C@@H](O)[C@@H]2C[C@@H](O)C[C@H]2/C=C/CCC[C@H](CO)O1.
What is the InChIKey of (1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(hydroxymethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one?
The InChIKey is JJVIADUWPHPPMN-OLQAYZGXSA-N. The full InChI is InChI=1S/C16H24O5/c17-10-13-5-3-1-2-4-11-8-12(18)9-14(11)15(19)6-7-16(20)21-13/h2,4,6-7,11-15,17-19H,1,3,5,8-10H2/b4-2+,7-6+/t11-,12+,13-,14-,15-/m1/s1.
What are the key properties of (1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(hydroxymethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one?
(1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(hydroxymethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one has a molecular weight of 296.36 g/mol, XLogP of 0.93, 1 rotatable bonds, 3 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-(hydroxymethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one is sourced from PubChem (CID 71762976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).