12-hydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadec-8-ene-5,15-dione

C20H32O4 — CID 163109260

IUPAC12-hydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadec-8-ene-5,15-dione
SMILESCC1=CCCC(C)(O)C2CC(CCC(C)C(=O)CC1)C(C)C(=O)O2
InChIInChI=1S/C20H32O4/c1-13-6-5-11-20(4,23)18-12-16(15(3)19(22)24-18)9-8-14(2)17(21)10-7-13/h6,14-16,18,23H,5,7-12H2,1-4H3
InChIKeyHDOYVDPCFMGFJE-UHFFFAOYSA-N
MW336.47 g/mol
LogP3.81
Rot. Bonds

About 12-hydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadec-8-ene-5,15-dione

12-hydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadec-8-ene-5,15-dione (PubChem CID 163109260) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is 12-hydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadec-8-ene-5,15-dione.

Molecular Properties

Compound Name12-hydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadec-8-ene-5,15-dione
PubChem CID163109260
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name12-hydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadec-8-ene-5,15-dione
SMILESCC1=CCCC(C)(O)C2CC(CCC(C)C(=O)CC1)C(C)C(=O)O2
InChIInChI=1S/C20H32O4/c1-13-6-5-11-20(4,23)18-12-16(15(3)19(22)24-18)9-8-14(2)17(21)10-7-13/h6,14-16,18,23H,5,7-12H2,1-4H3
InChIKeyHDOYVDPCFMGFJE-UHFFFAOYSA-N
XLogP3.81
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 12-hydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadec-8-ene-5,15-dione with MolForge

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Related Compounds

(1R,4E,8E,12S,13S,16S)-12-hydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadeca-4,8-dien-15-one
CID 155553236
(1S,4S,5R,12R,13R,16R)-4,5,12-trihydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadec-8-en-15-one
CID 163025099
(1S,3R,4R,7E,11R,12S,15S)-3,4,11-trihydroxy-4,8,12,15-tetramethyl-13-oxabicyclo[10.3.2]heptadec-7-en-14-one
CID 163001134
(1S,4S,5R,12R,13R)-4,5,12-trihydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadec-8-en-15-one
CID 162862463
(5Z)-2-hydroxy-2,6,10-trimethyl-15-methylidene-13,18-dioxatricyclo[9.6.1.012,16]octadec-5-en-14-one
CID 5358827
(1S,2Z,5R,6S,10E,14R,15S,17R)-2-ethylidene-14-hydroxy-6,10,14-trimethyl-4,16-dioxatricyclo[13.2.1.05,17]octadec-10-en-3-one
CID 10760163
2,5-dimethylcyclohept-4-en-1-one
CID 11815431
3,6,10-trimethyl-3,3a,4,6,7,8,11,11a-octahydrocyclodeca[b]furan-2,5-dione
CID 162867453
[(3aS,5S,6S,9E,14S,15S,15aR)-5,6-dihydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-4,5,7,8,11,12,13,14,15,15a-decahydro-3aH-cyclotetradeca[b]furan-15-yl] acetate
CID 102376080
1-(2-hydroxypropan-2-yl)-4,8,12-trimethyl-15-oxabicyclo[9.3.1]pentadeca-2,7-diene-4,12-diol
CID 163116862
(1R,2R,5R,9Z,11S,12R)-1,5,9-trimethyl-12-propan-2-yl-15-oxatricyclo[10.2.1.02,11]pentadec-9-en-6-one
CID 102326041
(1S,3S,5R,8E,13S,14R,15R)-14-hydroxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-17-one
CID 23327293

Frequently Asked Questions

What is the IUPAC name of 12-hydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadec-8-ene-5,15-dione?
The IUPAC name of 12-hydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadec-8-ene-5,15-dione (CID 163109260) is 12-hydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadec-8-ene-5,15-dione.
What is the SMILES notation for 12-hydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadec-8-ene-5,15-dione?
The canonical SMILES for 12-hydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadec-8-ene-5,15-dione is CC1=CCCC(C)(O)C2CC(CCC(C)C(=O)CC1)C(C)C(=O)O2.
What is the InChIKey of 12-hydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadec-8-ene-5,15-dione?
The InChIKey is HDOYVDPCFMGFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4/c1-13-6-5-11-20(4,23)18-12-16(15(3)19(22)24-18)9-8-14(2)17(21)10-7-13/h6,14-16,18,23H,5,7-12H2,1-4H3.
What are the key properties of 12-hydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadec-8-ene-5,15-dione?
12-hydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadec-8-ene-5,15-dione has a molecular weight of 336.47 g/mol, XLogP of 3.81, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-hydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadec-8-ene-5,15-dione is sourced from PubChem (CID 163109260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).