(6R,9E,12R)-6-hydroxy-12-methyl-1-oxacyclododec-9-en-2-one

C12H20O3 — CID 146682963

IUPAC(6R,9E,12R)-6-hydroxy-12-methyl-1-oxacyclododec-9-en-2-one
SMILESC[C@@H]1C/C=C/CC[C@H](O)CCCC(=O)O1
InChIInChI=1S/C12H20O3/c1-10-6-3-2-4-7-11(13)8-5-9-12(14)15-10/h2-3,10-11,13H,4-9H2,1H3/b3-2+/t10-,11+/m1/s1
InChIKeyPFYIIATUFRENPK-NTYHVHHESA-N
MW212.29 g/mol
LogP2.19
Rot. Bonds

About (6R,9E,12R)-6-hydroxy-12-methyl-1-oxacyclododec-9-en-2-one

(6R,9E,12R)-6-hydroxy-12-methyl-1-oxacyclododec-9-en-2-one (PubChem CID 146682963) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (6R,9E,12R)-6-hydroxy-12-methyl-1-oxacyclododec-9-en-2-one.

Molecular Properties

Compound Name(6R,9E,12R)-6-hydroxy-12-methyl-1-oxacyclododec-9-en-2-one
PubChem CID146682963
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(6R,9E,12R)-6-hydroxy-12-methyl-1-oxacyclododec-9-en-2-one
SMILESC[C@@H]1C/C=C/CC[C@H](O)CCCC(=O)O1
InChIInChI=1S/C12H20O3/c1-10-6-3-2-4-7-11(13)8-5-9-12(14)15-10/h2-3,10-11,13H,4-9H2,1H3/b3-2+/t10-,11+/m1/s1
InChIKeyPFYIIATUFRENPK-NTYHVHHESA-N
XLogP2.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (6R,9E,12R)-6-hydroxy-12-methyl-1-oxacyclododec-9-en-2-one?
The IUPAC name of (6R,9E,12R)-6-hydroxy-12-methyl-1-oxacyclododec-9-en-2-one (CID 146682963) is (6R,9E,12R)-6-hydroxy-12-methyl-1-oxacyclododec-9-en-2-one.
What is the SMILES notation for (6R,9E,12R)-6-hydroxy-12-methyl-1-oxacyclododec-9-en-2-one?
The canonical SMILES for (6R,9E,12R)-6-hydroxy-12-methyl-1-oxacyclododec-9-en-2-one is C[C@@H]1C/C=C/CC[C@H](O)CCCC(=O)O1.
What is the InChIKey of (6R,9E,12R)-6-hydroxy-12-methyl-1-oxacyclododec-9-en-2-one?
The InChIKey is PFYIIATUFRENPK-NTYHVHHESA-N. The full InChI is InChI=1S/C12H20O3/c1-10-6-3-2-4-7-11(13)8-5-9-12(14)15-10/h2-3,10-11,13H,4-9H2,1H3/b3-2+/t10-,11+/m1/s1.
What are the key properties of (6R,9E,12R)-6-hydroxy-12-methyl-1-oxacyclododec-9-en-2-one?
(6R,9E,12R)-6-hydroxy-12-methyl-1-oxacyclododec-9-en-2-one has a molecular weight of 212.29 g/mol, XLogP of 2.19, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9E,12R)-6-hydroxy-12-methyl-1-oxacyclododec-9-en-2-one is sourced from PubChem (CID 146682963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).