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

C15H22O4 — CID 45029415

IUPAC(1R,2R,3E,11E,13S,15S)-2,15-dihydroxy-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/CCCCO1
InChIInChI=1S/C15H22O4/c16-12-9-11-5-3-1-2-4-8-19-15(18)7-6-14(17)13(11)10-12/h3,5-7,11-14,16-17H,1-2,4,8-10H2/b5-3+,7-6+/t11-,12+,13-,14-/m1/s1
InChIKeyPDQKHANYIFONPI-BHTHFWORSA-N
MW266.34 g/mol
LogP1.57
Rot. Bonds

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

(1R,2R,3E,11E,13S,15S)-2,15-dihydroxy-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one (PubChem CID 45029415) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (1R,2R,3E,11E,13S,15S)-2,15-dihydroxy-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one.

Molecular Properties

Compound Name(1R,2R,3E,11E,13S,15S)-2,15-dihydroxy-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
PubChem CID45029415
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(1R,2R,3E,11E,13S,15S)-2,15-dihydroxy-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/CCCCO1
InChIInChI=1S/C15H22O4/c16-12-9-11-5-3-1-2-4-8-19-15(18)7-6-14(17)13(11)10-12/h3,5-7,11-14,16-17H,1-2,4,8-10H2/b5-3+,7-6+/t11-,12+,13-,14-/m1/s1
InChIKeyPDQKHANYIFONPI-BHTHFWORSA-N
XLogP1.57
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3E,11E,13S,15S)-2,15-dihydroxy-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one?
The IUPAC name of (1R,2R,3E,11E,13S,15S)-2,15-dihydroxy-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one (CID 45029415) is (1R,2R,3E,11E,13S,15S)-2,15-dihydroxy-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one.
What is the SMILES notation for (1R,2R,3E,11E,13S,15S)-2,15-dihydroxy-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one?
The canonical SMILES for (1R,2R,3E,11E,13S,15S)-2,15-dihydroxy-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/CCCCO1.
What is the InChIKey of (1R,2R,3E,11E,13S,15S)-2,15-dihydroxy-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one?
The InChIKey is PDQKHANYIFONPI-BHTHFWORSA-N. The full InChI is InChI=1S/C15H22O4/c16-12-9-11-5-3-1-2-4-8-19-15(18)7-6-14(17)13(11)10-12/h3,5-7,11-14,16-17H,1-2,4,8-10H2/b5-3+,7-6+/t11-,12+,13-,14-/m1/s1.
What are the key properties of (1R,2R,3E,11E,13S,15S)-2,15-dihydroxy-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one?
(1R,2R,3E,11E,13S,15S)-2,15-dihydroxy-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one has a molecular weight of 266.34 g/mol, XLogP of 1.57, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3E,11E,13S,15S)-2,15-dihydroxy-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one is sourced from PubChem (CID 45029415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).