(4S,8R,12R)-4,8-dihydroxy-12-methyl-1-oxacyclododeca-5,9-dien-2-one

C12H18O4 — CID 139587617

IUPAC(4S,8R,12R)-4,8-dihydroxy-12-methyl-1-oxacyclododeca-5,9-dien-2-one
SMILESC[C@@H]1CC=C[C@H](O)CC=C[C@@H](O)CC(=O)O1
InChIInChI=1S/C12H18O4/c1-9-4-2-5-10(13)6-3-7-11(14)8-12(15)16-9/h2-3,5,7,9-11,13-14H,4,6,8H2,1H3/t9-,10+,11-/m1/s1
InChIKeyWIRADFMHKYOZSJ-OUAUKWLOSA-N
MW226.27 g/mol
LogP0.94
Rot. Bonds

About (4S,8R,12R)-4,8-dihydroxy-12-methyl-1-oxacyclododeca-5,9-dien-2-one

(4S,8R,12R)-4,8-dihydroxy-12-methyl-1-oxacyclododeca-5,9-dien-2-one (PubChem CID 139587617) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (4S,8R,12R)-4,8-dihydroxy-12-methyl-1-oxacyclododeca-5,9-dien-2-one.

Molecular Properties

Compound Name(4S,8R,12R)-4,8-dihydroxy-12-methyl-1-oxacyclododeca-5,9-dien-2-one
PubChem CID139587617
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(4S,8R,12R)-4,8-dihydroxy-12-methyl-1-oxacyclododeca-5,9-dien-2-one
SMILESC[C@@H]1CC=C[C@H](O)CC=C[C@@H](O)CC(=O)O1
InChIInChI=1S/C12H18O4/c1-9-4-2-5-10(13)6-3-7-11(14)8-12(15)16-9/h2-3,5,7,9-11,13-14H,4,6,8H2,1H3/t9-,10+,11-/m1/s1
InChIKeyWIRADFMHKYOZSJ-OUAUKWLOSA-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 (4S,8R,12R)-4,8-dihydroxy-12-methyl-1-oxacyclododeca-5,9-dien-2-one?
The IUPAC name of (4S,8R,12R)-4,8-dihydroxy-12-methyl-1-oxacyclododeca-5,9-dien-2-one (CID 139587617) is (4S,8R,12R)-4,8-dihydroxy-12-methyl-1-oxacyclododeca-5,9-dien-2-one.
What is the SMILES notation for (4S,8R,12R)-4,8-dihydroxy-12-methyl-1-oxacyclododeca-5,9-dien-2-one?
The canonical SMILES for (4S,8R,12R)-4,8-dihydroxy-12-methyl-1-oxacyclododeca-5,9-dien-2-one is C[C@@H]1CC=C[C@H](O)CC=C[C@@H](O)CC(=O)O1.
What is the InChIKey of (4S,8R,12R)-4,8-dihydroxy-12-methyl-1-oxacyclododeca-5,9-dien-2-one?
The InChIKey is WIRADFMHKYOZSJ-OUAUKWLOSA-N. The full InChI is InChI=1S/C12H18O4/c1-9-4-2-5-10(13)6-3-7-11(14)8-12(15)16-9/h2-3,5,7,9-11,13-14H,4,6,8H2,1H3/t9-,10+,11-/m1/s1.
What are the key properties of (4S,8R,12R)-4,8-dihydroxy-12-methyl-1-oxacyclododeca-5,9-dien-2-one?
(4S,8R,12R)-4,8-dihydroxy-12-methyl-1-oxacyclododeca-5,9-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 (4S,8R,12R)-4,8-dihydroxy-12-methyl-1-oxacyclododeca-5,9-dien-2-one is sourced from PubChem (CID 139587617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).