(E)-8-(benzenesulfonyl)-2,6-dimethylundec-6-en-10-yne-2,3-diol

C19H26O4S — CID 135021768

IUPAC(E)-8-(benzenesulfonyl)-2,6-dimethylundec-6-en-10-yne-2,3-diol
SMILESC#CCC(/C=C(\C)CCC(O)C(C)(C)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H26O4S/c1-5-9-17(24(22,23)16-10-7-6-8-11-16)14-15(2)12-13-18(20)19(3,4)21/h1,6-8,10-11,14,17-18,20-21H,9,12-13H2,2-4H3/b15-14+
InChIKeyDDJQMHVWNMYDMD-CCEZHUSRSA-N
MW350.48 g/mol
LogP2.71
Rot. Bonds8

About (E)-8-(benzenesulfonyl)-2,6-dimethylundec-6-en-10-yne-2,3-diol

(E)-8-(benzenesulfonyl)-2,6-dimethylundec-6-en-10-yne-2,3-diol (PubChem CID 135021768) has the molecular formula C19H26O4S and a molecular weight of 350.48 g/mol. Its IUPAC name is (E)-8-(benzenesulfonyl)-2,6-dimethylundec-6-en-10-yne-2,3-diol.

Molecular Properties

Compound Name(E)-8-(benzenesulfonyl)-2,6-dimethylundec-6-en-10-yne-2,3-diol
PubChem CID135021768
Molecular FormulaC19H26O4S
Molecular Weight350.48 g/mol
Exact Mass350.16
IUPAC Name(E)-8-(benzenesulfonyl)-2,6-dimethylundec-6-en-10-yne-2,3-diol
SMILESC#CCC(/C=C(\C)CCC(O)C(C)(C)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H26O4S/c1-5-9-17(24(22,23)16-10-7-6-8-11-16)14-15(2)12-13-18(20)19(3,4)21/h1,6-8,10-11,14,17-18,20-21H,9,12-13H2,2-4H3/b15-14+
InChIKeyDDJQMHVWNMYDMD-CCEZHUSRSA-N
XLogP2.71
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-8-(benzenesulfonyl)-2,6-dimethylundec-6-en-10-yne-2,3-diol 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

1-(Benzenesulfonyl)hept-2-yn-4-ol
CID 44326882
(3R,4S)-2-(benzenesulfonyl)-3-methylnon-1-en-4-ol
CID 14891593
1-[(Benzenesulfonyl)(methoxy)methyl]cyclohexan-1-ol
CID 13215962
(3R,4R)-2-(benzenesulfonyl)-3-methylnon-1-en-4-ol
CID 14891594
(2S,3S)-1-(benzenesulfonyl)pentane-2,3-diol
CID 15731033
1-[2-(2-Hydroxyethoxy)ethoxy]-2-(4-methylphenyl)sulfonylpent-4-yn-2-ol
CID 86245590
(3R,4S,6R)-4-(benzenesulfonyl)-3-ethyl-6-methyloxan-3-ol
CID 101176021
(2S)-2-[(2R,5S)-5-[3-(benzenesulfonyl)-1-hydroxypropyl]-5-methyloxolan-2-yl]-6-methylhept-5-en-2-ol
CID 134931274
(E,8S,9R)-6-(benzenesulfonyl)-9-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldec-4-ene-1,8-diol
CID 134931435
1-(Benzenesulfonyl)dec-9-en-2-yn-5-ol
CID 135049970
(5R,6S,8S,9E,13E)-8-(benzenesulfonyl)-15-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-1-trimethylsilylpentadeca-9,13-dien-1-yne-5,6-diol
CID 90662185
(6S,9E,13E)-8-(benzenesulfonyl)-15-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-1-trimethylsilylpentadeca-9,13-dien-1-yne-5,6-diol
CID 5387052

Frequently Asked Questions

What is the IUPAC name of (E)-8-(benzenesulfonyl)-2,6-dimethylundec-6-en-10-yne-2,3-diol?
The IUPAC name of (E)-8-(benzenesulfonyl)-2,6-dimethylundec-6-en-10-yne-2,3-diol (CID 135021768) is (E)-8-(benzenesulfonyl)-2,6-dimethylundec-6-en-10-yne-2,3-diol.
What is the SMILES notation for (E)-8-(benzenesulfonyl)-2,6-dimethylundec-6-en-10-yne-2,3-diol?
The canonical SMILES for (E)-8-(benzenesulfonyl)-2,6-dimethylundec-6-en-10-yne-2,3-diol is C#CCC(/C=C(\C)CCC(O)C(C)(C)O)S(=O)(=O)c1ccccc1.
What is the InChIKey of (E)-8-(benzenesulfonyl)-2,6-dimethylundec-6-en-10-yne-2,3-diol?
The InChIKey is DDJQMHVWNMYDMD-CCEZHUSRSA-N. The full InChI is InChI=1S/C19H26O4S/c1-5-9-17(24(22,23)16-10-7-6-8-11-16)14-15(2)12-13-18(20)19(3,4)21/h1,6-8,10-11,14,17-18,20-21H,9,12-13H2,2-4H3/b15-14+.
What are the key properties of (E)-8-(benzenesulfonyl)-2,6-dimethylundec-6-en-10-yne-2,3-diol?
(E)-8-(benzenesulfonyl)-2,6-dimethylundec-6-en-10-yne-2,3-diol has a molecular weight of 350.48 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-8-(benzenesulfonyl)-2,6-dimethylundec-6-en-10-yne-2,3-diol is sourced from PubChem (CID 135021768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).