(3E,5S,6Z,8R,12S)-5,8-dihydroxy-12-methyl-1-oxacyclododeca-3,6-dien-2-one

C12H18O4 — CID 11608282

IUPAC(3E,5S,6Z,8R,12S)-5,8-dihydroxy-12-methyl-1-oxacyclododeca-3,6-dien-2-one
SMILESC[C@H]1CCC[C@@H](O)/C=C\[C@H](O)/C=C/C(=O)O1
InChIInChI=1S/C12H18O4/c1-9-3-2-4-10(13)5-6-11(14)7-8-12(15)16-9/h5-11,13-14H,2-4H2,1H3/b6-5-,8-7+/t9-,10+,11-/m0/s1
InChIKeyHUZUQWCSNJQLCI-SQQMHITHSA-N
MW226.27 g/mol
LogP0.94
Rot. Bonds

About (3E,5S,6Z,8R,12S)-5,8-dihydroxy-12-methyl-1-oxacyclododeca-3,6-dien-2-one

(3E,5S,6Z,8R,12S)-5,8-dihydroxy-12-methyl-1-oxacyclododeca-3,6-dien-2-one (PubChem CID 11608282) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (3E,5S,6Z,8R,12S)-5,8-dihydroxy-12-methyl-1-oxacyclododeca-3,6-dien-2-one.

Molecular Properties

Compound Name(3E,5S,6Z,8R,12S)-5,8-dihydroxy-12-methyl-1-oxacyclododeca-3,6-dien-2-one
PubChem CID11608282
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(3E,5S,6Z,8R,12S)-5,8-dihydroxy-12-methyl-1-oxacyclododeca-3,6-dien-2-one
SMILESC[C@H]1CCC[C@@H](O)/C=C\[C@H](O)/C=C/C(=O)O1
InChIInChI=1S/C12H18O4/c1-9-3-2-4-10(13)5-6-11(14)7-8-12(15)16-9/h5-11,13-14H,2-4H2,1H3/b6-5-,8-7+/t9-,10+,11-/m0/s1
InChIKeyHUZUQWCSNJQLCI-SQQMHITHSA-N
XLogP0.94
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 50.94
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 (3E,5S,6Z,8R,12S)-5,8-dihydroxy-12-methyl-1-oxacyclododeca-3,6-dien-2-one?
The IUPAC name of (3E,5S,6Z,8R,12S)-5,8-dihydroxy-12-methyl-1-oxacyclododeca-3,6-dien-2-one (CID 11608282) is (3E,5S,6Z,8R,12S)-5,8-dihydroxy-12-methyl-1-oxacyclododeca-3,6-dien-2-one.
What is the SMILES notation for (3E,5S,6Z,8R,12S)-5,8-dihydroxy-12-methyl-1-oxacyclododeca-3,6-dien-2-one?
The canonical SMILES for (3E,5S,6Z,8R,12S)-5,8-dihydroxy-12-methyl-1-oxacyclododeca-3,6-dien-2-one is C[C@H]1CCC[C@@H](O)/C=C\[C@H](O)/C=C/C(=O)O1.
What is the InChIKey of (3E,5S,6Z,8R,12S)-5,8-dihydroxy-12-methyl-1-oxacyclododeca-3,6-dien-2-one?
The InChIKey is HUZUQWCSNJQLCI-SQQMHITHSA-N. The full InChI is InChI=1S/C12H18O4/c1-9-3-2-4-10(13)5-6-11(14)7-8-12(15)16-9/h5-11,13-14H,2-4H2,1H3/b6-5-,8-7+/t9-,10+,11-/m0/s1.
What are the key properties of (3E,5S,6Z,8R,12S)-5,8-dihydroxy-12-methyl-1-oxacyclododeca-3,6-dien-2-one?
(3E,5S,6Z,8R,12S)-5,8-dihydroxy-12-methyl-1-oxacyclododeca-3,6-dien-2-one has a molecular weight of 226.27 g/mol, XLogP of 0.94, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5S,6Z,8R,12S)-5,8-dihydroxy-12-methyl-1-oxacyclododeca-3,6-dien-2-one is sourced from PubChem (CID 11608282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).