(3E,5S,8S,11E,16S)-5,8-dihydroxy-16-methyl-1-oxacyclohexadeca-3,11-dien-2-one

C16H26O4 — CID 176812223

IUPAC(3E,5S,8S,11E,16S)-5,8-dihydroxy-16-methyl-1-oxacyclohexadeca-3,11-dien-2-one
SMILESC[C@H]1CCC/C=C/CC[C@H](O)CC[C@H](O)/C=C/C(=O)O1
InChIInChI=1S/C16H26O4/c1-13-7-5-3-2-4-6-8-14(17)9-10-15(18)11-12-16(19)20-13/h2,4,11-15,17-18H,3,5-10H2,1H3/b4-2+,12-11+/t13-,14-,15-/m0/s1
InChIKeyUAWWEDXWNRUZCZ-VAWQHWMZSA-N
MW282.38 g/mol
LogP2.50
Rot. Bonds

About (3E,5S,8S,11E,16S)-5,8-dihydroxy-16-methyl-1-oxacyclohexadeca-3,11-dien-2-one

(3E,5S,8S,11E,16S)-5,8-dihydroxy-16-methyl-1-oxacyclohexadeca-3,11-dien-2-one (PubChem CID 176812223) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is (3E,5S,8S,11E,16S)-5,8-dihydroxy-16-methyl-1-oxacyclohexadeca-3,11-dien-2-one.

Molecular Properties

Compound Name(3E,5S,8S,11E,16S)-5,8-dihydroxy-16-methyl-1-oxacyclohexadeca-3,11-dien-2-one
PubChem CID176812223
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name(3E,5S,8S,11E,16S)-5,8-dihydroxy-16-methyl-1-oxacyclohexadeca-3,11-dien-2-one
SMILESC[C@H]1CCC/C=C/CC[C@H](O)CC[C@H](O)/C=C/C(=O)O1
InChIInChI=1S/C16H26O4/c1-13-7-5-3-2-4-6-8-14(17)9-10-15(18)11-12-16(19)20-13/h2,4,11-15,17-18H,3,5-10H2,1H3/b4-2+,12-11+/t13-,14-,15-/m0/s1
InChIKeyUAWWEDXWNRUZCZ-VAWQHWMZSA-N
XLogP2.50
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3E,5S,8S,11E,16S)-5,8-dihydroxy-16-methyl-1-oxacyclohexadeca-3,11-dien-2-one with MolForge

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Related Compounds

(3Z,5S,8R,11Z,13S,16R)-5,13-dihydroxy-8,16-dimethyl-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione
CID 24871236
(3Z,5R,8R,11Z,14S,16R)-5,14-dihydroxy-8,16-dimethyl-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione
CID 163012822
(3E,5R,6R,9E,11R,14R)-5,11-dihydroxy-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,8-dione
CID 42644295
(3E,5S,6R,9E,11R,14R)-5,11-dihydroxy-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,8-dione
CID 10469094
(3E,8R,11E,13E,16R)-8-hydroxy-16-methyl-1-oxacyclohexadeca-3,11,13-trien-2-one
CID 38357897
(1S,2S,3Z,7R,11Z,13R,15R)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 24868510
(2R,3E,7S,11E,15S)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 6364669
(1S,2R,3E,7R,11Z,13R,15S)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 11893225
(1R,2R,3E,7S,11E)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 70832428
(1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 7059495
(1R,2R,3Z,7S,11Z,13R,15S)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 18390293
(1R,13S)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 129010449

Frequently Asked Questions

What is the IUPAC name of (3E,5S,8S,11E,16S)-5,8-dihydroxy-16-methyl-1-oxacyclohexadeca-3,11-dien-2-one?
The IUPAC name of (3E,5S,8S,11E,16S)-5,8-dihydroxy-16-methyl-1-oxacyclohexadeca-3,11-dien-2-one (CID 176812223) is (3E,5S,8S,11E,16S)-5,8-dihydroxy-16-methyl-1-oxacyclohexadeca-3,11-dien-2-one.
What is the SMILES notation for (3E,5S,8S,11E,16S)-5,8-dihydroxy-16-methyl-1-oxacyclohexadeca-3,11-dien-2-one?
The canonical SMILES for (3E,5S,8S,11E,16S)-5,8-dihydroxy-16-methyl-1-oxacyclohexadeca-3,11-dien-2-one is C[C@H]1CCC/C=C/CC[C@H](O)CC[C@H](O)/C=C/C(=O)O1.
What is the InChIKey of (3E,5S,8S,11E,16S)-5,8-dihydroxy-16-methyl-1-oxacyclohexadeca-3,11-dien-2-one?
The InChIKey is UAWWEDXWNRUZCZ-VAWQHWMZSA-N. The full InChI is InChI=1S/C16H26O4/c1-13-7-5-3-2-4-6-8-14(17)9-10-15(18)11-12-16(19)20-13/h2,4,11-15,17-18H,3,5-10H2,1H3/b4-2+,12-11+/t13-,14-,15-/m0/s1.
What are the key properties of (3E,5S,8S,11E,16S)-5,8-dihydroxy-16-methyl-1-oxacyclohexadeca-3,11-dien-2-one?
(3E,5S,8S,11E,16S)-5,8-dihydroxy-16-methyl-1-oxacyclohexadeca-3,11-dien-2-one has a molecular weight of 282.38 g/mol, XLogP of 2.50, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5S,8S,11E,16S)-5,8-dihydroxy-16-methyl-1-oxacyclohexadeca-3,11-dien-2-one is sourced from PubChem (CID 176812223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).