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

C16H24O4 — CID 11957469

IUPAC(1S,3E,7S,11E,15S)-1,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
SMILESC[C@H]1CCC/C=C/C2C[C@H](O)C[C@@]2(O)C/C=C/C(=O)O1
InChIInChI=1S/C16H24O4/c1-12-6-3-2-4-7-13-10-14(17)11-16(13,19)9-5-8-15(18)20-12/h4-5,7-8,12-14,17,19H,2-3,6,9-11H2,1H3/b7-4+,8-5+/t12-,13?,14-,16-/m0/s1
InChIKeyYARPKTMEHCQHGA-JPXKWFFHSA-N
MW280.36 g/mol
LogP2.11
Rot. Bonds

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

(1S,3E,7S,11E,15S)-1,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one (PubChem CID 11957469) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is (1S,3E,7S,11E,15S)-1,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one.

Molecular Properties

Compound Name(1S,3E,7S,11E,15S)-1,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
PubChem CID11957469
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name(1S,3E,7S,11E,15S)-1,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
SMILESC[C@H]1CCC/C=C/C2C[C@H](O)C[C@@]2(O)C/C=C/C(=O)O1
InChIInChI=1S/C16H24O4/c1-12-6-3-2-4-7-13-10-14(17)11-16(13,19)9-5-8-15(18)20-12/h4-5,7-8,12-14,17,19H,2-3,6,9-11H2,1H3/b7-4+,8-5+/t12-,13?,14-,16-/m0/s1
InChIKeyYARPKTMEHCQHGA-JPXKWFFHSA-N
XLogP2.11
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.11
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 (1S,3E,7S,11E,15S)-1,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one?
The IUPAC name of (1S,3E,7S,11E,15S)-1,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one (CID 11957469) is (1S,3E,7S,11E,15S)-1,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one.
What is the SMILES notation for (1S,3E,7S,11E,15S)-1,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one?
The canonical SMILES for (1S,3E,7S,11E,15S)-1,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one is C[C@H]1CCC/C=C/C2C[C@H](O)C[C@@]2(O)C/C=C/C(=O)O1.
What is the InChIKey of (1S,3E,7S,11E,15S)-1,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one?
The InChIKey is YARPKTMEHCQHGA-JPXKWFFHSA-N. The full InChI is InChI=1S/C16H24O4/c1-12-6-3-2-4-7-13-10-14(17)11-16(13,19)9-5-8-15(18)20-12/h4-5,7-8,12-14,17,19H,2-3,6,9-11H2,1H3/b7-4+,8-5+/t12-,13?,14-,16-/m0/s1.
What are the key properties of (1S,3E,7S,11E,15S)-1,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one?
(1S,3E,7S,11E,15S)-1,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one has a molecular weight of 280.36 g/mol, XLogP of 2.11, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3E,7S,11E,15S)-1,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one is sourced from PubChem (CID 11957469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).