(1R)-1-[(3S,4R,6S)-4-ethyl-6-(2-ethylbutyl)-6-methyldioxan-3-yl]ethane-1,2-diol

C15H30O4 — CID 46189035

IUPAC(1R)-1-[(3S,4R,6S)-4-ethyl-6-(2-ethylbutyl)-6-methyldioxan-3-yl]ethane-1,2-diol
SMILESCCC(CC)C[C@@]1(C)C[C@@H](CC)[C@@H]([C@H](O)CO)OO1
InChIInChI=1S/C15H30O4/c1-5-11(6-2)8-15(4)9-12(7-3)14(18-19-15)13(17)10-16/h11-14,16-17H,5-10H2,1-4H3/t12-,13-,14+,15+/m1/s1
InChIKeyCZTQTWXYAHGGMN-KBXIAJHMSA-N
MW274.40 g/mol
LogP2.67
Rot. Bonds7

About (1R)-1-[(3S,4R,6S)-4-ethyl-6-(2-ethylbutyl)-6-methyldioxan-3-yl]ethane-1,2-diol

(1R)-1-[(3S,4R,6S)-4-ethyl-6-(2-ethylbutyl)-6-methyldioxan-3-yl]ethane-1,2-diol (PubChem CID 46189035) has the molecular formula C15H30O4 and a molecular weight of 274.40 g/mol. Its IUPAC name is (1R)-1-[(3S,4R,6S)-4-ethyl-6-(2-ethylbutyl)-6-methyldioxan-3-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1R)-1-[(3S,4R,6S)-4-ethyl-6-(2-ethylbutyl)-6-methyldioxan-3-yl]ethane-1,2-diol
PubChem CID46189035
Molecular FormulaC15H30O4
Molecular Weight274.40 g/mol
Exact Mass274.21
IUPAC Name(1R)-1-[(3S,4R,6S)-4-ethyl-6-(2-ethylbutyl)-6-methyldioxan-3-yl]ethane-1,2-diol
SMILESCCC(CC)C[C@@]1(C)C[C@@H](CC)[C@@H]([C@H](O)CO)OO1
InChIInChI=1S/C15H30O4/c1-5-11(6-2)8-15(4)9-12(7-3)14(18-19-15)13(17)10-16/h11-14,16-17H,5-10H2,1-4H3/t12-,13-,14+,15+/m1/s1
InChIKeyCZTQTWXYAHGGMN-KBXIAJHMSA-N
XLogP2.67
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R)-1-[(3S,4R,6S)-4-ethyl-6-(2-ethylbutyl)-6-methyldioxan-3-yl]ethane-1,2-diol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(3S,4R,6S)-4-ethyl-6-(2-ethylbutyl)-6-methyldioxan-3-yl]ethane-1,2-diol?
The IUPAC name of (1R)-1-[(3S,4R,6S)-4-ethyl-6-(2-ethylbutyl)-6-methyldioxan-3-yl]ethane-1,2-diol (CID 46189035) is (1R)-1-[(3S,4R,6S)-4-ethyl-6-(2-ethylbutyl)-6-methyldioxan-3-yl]ethane-1,2-diol.
What is the SMILES notation for (1R)-1-[(3S,4R,6S)-4-ethyl-6-(2-ethylbutyl)-6-methyldioxan-3-yl]ethane-1,2-diol?
The canonical SMILES for (1R)-1-[(3S,4R,6S)-4-ethyl-6-(2-ethylbutyl)-6-methyldioxan-3-yl]ethane-1,2-diol is CCC(CC)C[C@@]1(C)C[C@@H](CC)[C@@H]([C@H](O)CO)OO1.
What is the InChIKey of (1R)-1-[(3S,4R,6S)-4-ethyl-6-(2-ethylbutyl)-6-methyldioxan-3-yl]ethane-1,2-diol?
The InChIKey is CZTQTWXYAHGGMN-KBXIAJHMSA-N. The full InChI is InChI=1S/C15H30O4/c1-5-11(6-2)8-15(4)9-12(7-3)14(18-19-15)13(17)10-16/h11-14,16-17H,5-10H2,1-4H3/t12-,13-,14+,15+/m1/s1.
What are the key properties of (1R)-1-[(3S,4R,6S)-4-ethyl-6-(2-ethylbutyl)-6-methyldioxan-3-yl]ethane-1,2-diol?
(1R)-1-[(3S,4R,6S)-4-ethyl-6-(2-ethylbutyl)-6-methyldioxan-3-yl]ethane-1,2-diol has a molecular weight of 274.40 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(3S,4R,6S)-4-ethyl-6-(2-ethylbutyl)-6-methyldioxan-3-yl]ethane-1,2-diol is sourced from PubChem (CID 46189035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).