(3E,6S,12R)-6-hydroxy-12-methyl-1-oxacyclododec-3-ene-2,5-dione

C12H18O4 — CID 134831654

IUPAC(3E,6S,12R)-6-hydroxy-12-methyl-1-oxacyclododec-3-ene-2,5-dione
SMILESC[C@@H]1CCCCC[C@H](O)C(=O)/C=C/C(=O)O1
InChIInChI=1S/C12H18O4/c1-9-5-3-2-4-6-10(13)11(14)7-8-12(15)16-9/h7-10,13H,2-6H2,1H3/b8-7+/t9-,10+/m1/s1
InChIKeyOFRQIORIBGXHBF-PSFRMBJNSA-N
MW226.27 g/mol
LogP1.37
Rot. Bonds

About (3E,6S,12R)-6-hydroxy-12-methyl-1-oxacyclododec-3-ene-2,5-dione

(3E,6S,12R)-6-hydroxy-12-methyl-1-oxacyclododec-3-ene-2,5-dione (PubChem CID 134831654) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (3E,6S,12R)-6-hydroxy-12-methyl-1-oxacyclododec-3-ene-2,5-dione.

Molecular Properties

Compound Name(3E,6S,12R)-6-hydroxy-12-methyl-1-oxacyclododec-3-ene-2,5-dione
PubChem CID134831654
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(3E,6S,12R)-6-hydroxy-12-methyl-1-oxacyclododec-3-ene-2,5-dione
SMILESC[C@@H]1CCCCC[C@H](O)C(=O)/C=C/C(=O)O1
InChIInChI=1S/C12H18O4/c1-9-5-3-2-4-6-10(13)11(14)7-8-12(15)16-9/h7-10,13H,2-6H2,1H3/b8-7+/t9-,10+/m1/s1
InChIKeyOFRQIORIBGXHBF-PSFRMBJNSA-N
XLogP1.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3E,6S,12R)-6-hydroxy-12-methyl-1-oxacyclododec-3-ene-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

A-26771B
CID 11143436
12(13)Ep-9-KODE
CID 5283007
9,10-Epoxy-13-oxo-11-octadecenoic acid
CID 5283017
4-[[(3E,6S,15S,16R)-15-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid
CID 132967551
13-Hydroxy-9-methoxy-10-oxooctadec-11-enoic acid
CID 6366720
10-Oxo-11-octadecen-13-olide
CID 9882599
Avenolide
CID 56833588
(2S)-2-[(2R)-2-hydroxy-4-oxopentadecyl]-2,3-dihydropyran-6-one
CID 118723278
[1-(2,5-Dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)-10-hydroxydecyl] acetate
CID 137632811
4-oxo-5S-succinyl-12-hydroxy-15R-hexadeca-3E-enolide
CID 164620579
Mycenolide A
CID 154926171
4-[[(3E,6S,16R)-14-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid
CID 135337991

Frequently Asked Questions

What is the IUPAC name of (3E,6S,12R)-6-hydroxy-12-methyl-1-oxacyclododec-3-ene-2,5-dione?
The IUPAC name of (3E,6S,12R)-6-hydroxy-12-methyl-1-oxacyclododec-3-ene-2,5-dione (CID 134831654) is (3E,6S,12R)-6-hydroxy-12-methyl-1-oxacyclododec-3-ene-2,5-dione.
What is the SMILES notation for (3E,6S,12R)-6-hydroxy-12-methyl-1-oxacyclododec-3-ene-2,5-dione?
The canonical SMILES for (3E,6S,12R)-6-hydroxy-12-methyl-1-oxacyclododec-3-ene-2,5-dione is C[C@@H]1CCCCC[C@H](O)C(=O)/C=C/C(=O)O1.
What is the InChIKey of (3E,6S,12R)-6-hydroxy-12-methyl-1-oxacyclododec-3-ene-2,5-dione?
The InChIKey is OFRQIORIBGXHBF-PSFRMBJNSA-N. The full InChI is InChI=1S/C12H18O4/c1-9-5-3-2-4-6-10(13)11(14)7-8-12(15)16-9/h7-10,13H,2-6H2,1H3/b8-7+/t9-,10+/m1/s1.
What are the key properties of (3E,6S,12R)-6-hydroxy-12-methyl-1-oxacyclododec-3-ene-2,5-dione?
(3E,6S,12R)-6-hydroxy-12-methyl-1-oxacyclododec-3-ene-2,5-dione has a molecular weight of 226.27 g/mol, XLogP of 1.37, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6S,12R)-6-hydroxy-12-methyl-1-oxacyclododec-3-ene-2,5-dione is sourced from PubChem (CID 134831654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).