(4S,5R)-4-butyl-2,2-dimethyl-5-[(Z,4S)-4-methyl-5-tritiohex-2-enyl]-1,3-dioxolane

C16H30O2 — CID 58304949

IUPAC(4S,5R)-4-butyl-2,2-dimethyl-5-[(Z,4S)-4-methyl-5-tritiohex-2-enyl]-1,3-dioxolane
SMILES[3H]C(C)[C@H](C)/C=C\C[C@H]1OC(C)(C)O[C@H]1CCCC
InChIInChI=1S/C16H30O2/c1-6-8-11-14-15(18-16(4,5)17-14)12-9-10-13(3)7-2/h9-10,13-15H,6-8,11-12H2,1-5H3/b10-9-/t13-,14-,15+/m0/s1/i7T/t7?,13-,14-,15+
InChIKeyQLOOSAKENBQUKV-MXGWLHOKSA-N
MW256.42 g/mol
LogP4.69
Rot. Bonds7

About (4S,5R)-4-butyl-2,2-dimethyl-5-[(Z,4S)-4-methyl-5-tritiohex-2-enyl]-1,3-dioxolane

(4S,5R)-4-butyl-2,2-dimethyl-5-[(Z,4S)-4-methyl-5-tritiohex-2-enyl]-1,3-dioxolane (PubChem CID 58304949) has the molecular formula C16H30O2 and a molecular weight of 256.42 g/mol. Its IUPAC name is (4S,5R)-4-butyl-2,2-dimethyl-5-[(Z,4S)-4-methyl-5-tritiohex-2-enyl]-1,3-dioxolane.

Molecular Properties

Compound Name(4S,5R)-4-butyl-2,2-dimethyl-5-[(Z,4S)-4-methyl-5-tritiohex-2-enyl]-1,3-dioxolane
PubChem CID58304949
Molecular FormulaC16H30O2
Molecular Weight256.42 g/mol
Exact Mass256.23
IUPAC Name(4S,5R)-4-butyl-2,2-dimethyl-5-[(Z,4S)-4-methyl-5-tritiohex-2-enyl]-1,3-dioxolane
SMILES[3H]C(C)[C@H](C)/C=C\C[C@H]1OC(C)(C)O[C@H]1CCCC
InChIInChI=1S/C16H30O2/c1-6-8-11-14-15(18-16(4,5)17-14)12-9-10-13(3)7-2/h9-10,13-15H,6-8,11-12H2,1-5H3/b10-9-/t13-,14-,15+/m0/s1/i7T/t7?,13-,14-,15+
InChIKeyQLOOSAKENBQUKV-MXGWLHOKSA-N
XLogP4.69
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.42
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4S,5R)-4-butyl-2,2-dimethyl-5-[(Z,4S)-4-methyl-5-tritiohex-2-enyl]-1,3-dioxolane 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

8-Tetradecyl-1,4-dioxaspiro[4.5]dec-7-ene
CID 11313705
(4R,5S)-4-[(E,2S,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane
CID 58304485
(4R,5S)-4-[(E,2S,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-5-propyl-1,3-dioxolane
CID 58304821
(4R,5S)-4-[(E,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-5-propyl-1,3-dioxolane
CID 71100351
9-Octadecenyl-1-O-glycerol, isopropylidene derivative
CID 13374781
4-[[(2-Methoxy-4-octadecenyl)oxy]methyl]-2,2-dimethyl-1,3-dioxolane
CID 551332
4-Allyl-2,2-dimethyl-5-(4-methyl-pent-3-enyl)-[1,3]dioxolane
CID 76004685
3,3-Ethylenedioxy-2,6r-dimethyltetradec-8-ene
CID 129820178
(5R)-2,2,4,4-tetramethyl-5-[(3Z,7E)-3-methylnona-3,7-dienyl]-1,3-dioxolane
CID 134901353
8-[(2R)-6-methylhept-5-en-2-yl]-1,4-dioxaspiro[4.5]dec-7-ene
CID 155935847
2-(4,8-Dimethylnon-7-enyl)-2,4-dimethyl-1,3-dioxolane
CID 3800072
1,3-Dioxolane, 4-[[(2-methoxy-4-octadecenyl)oxy]methyl]-2,2-dimethyl-
CID 5366247

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-butyl-2,2-dimethyl-5-[(Z,4S)-4-methyl-5-tritiohex-2-enyl]-1,3-dioxolane?
The IUPAC name of (4S,5R)-4-butyl-2,2-dimethyl-5-[(Z,4S)-4-methyl-5-tritiohex-2-enyl]-1,3-dioxolane (CID 58304949) is (4S,5R)-4-butyl-2,2-dimethyl-5-[(Z,4S)-4-methyl-5-tritiohex-2-enyl]-1,3-dioxolane.
What is the SMILES notation for (4S,5R)-4-butyl-2,2-dimethyl-5-[(Z,4S)-4-methyl-5-tritiohex-2-enyl]-1,3-dioxolane?
The canonical SMILES for (4S,5R)-4-butyl-2,2-dimethyl-5-[(Z,4S)-4-methyl-5-tritiohex-2-enyl]-1,3-dioxolane is [3H]C(C)[C@H](C)/C=C\C[C@H]1OC(C)(C)O[C@H]1CCCC.
What is the InChIKey of (4S,5R)-4-butyl-2,2-dimethyl-5-[(Z,4S)-4-methyl-5-tritiohex-2-enyl]-1,3-dioxolane?
The InChIKey is QLOOSAKENBQUKV-MXGWLHOKSA-N. The full InChI is InChI=1S/C16H30O2/c1-6-8-11-14-15(18-16(4,5)17-14)12-9-10-13(3)7-2/h9-10,13-15H,6-8,11-12H2,1-5H3/b10-9-/t13-,14-,15+/m0/s1/i7T/t7?,13-,14-,15+.
What are the key properties of (4S,5R)-4-butyl-2,2-dimethyl-5-[(Z,4S)-4-methyl-5-tritiohex-2-enyl]-1,3-dioxolane?
(4S,5R)-4-butyl-2,2-dimethyl-5-[(Z,4S)-4-methyl-5-tritiohex-2-enyl]-1,3-dioxolane has a molecular weight of 256.42 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-butyl-2,2-dimethyl-5-[(Z,4S)-4-methyl-5-tritiohex-2-enyl]-1,3-dioxolane is sourced from PubChem (CID 58304949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).