(2R,3S,6E)-5-(benzenesulfonyl)-3,7,11-trimethyldodeca-6,10-diene-2,3-diol

C21H32O4S — CID 14704704

IUPAC(2R,3S,6E)-5-(benzenesulfonyl)-3,7,11-trimethyldodeca-6,10-diene-2,3-diol
SMILESCC(C)=CCC/C(C)=C/C(C[C@](C)(O)[C@@H](C)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H32O4S/c1-16(2)10-9-11-17(3)14-20(15-21(5,23)18(4)22)26(24,25)19-12-7-6-8-13-19/h6-8,10,12-14,18,20,22-23H,9,11,15H2,1-5H3/b17-14+/t18-,20?,21+/m1/s1
InChIKeyWRRDFKIEMLGFNO-GXSIVPSMSA-N
MW380.55 g/mol
LogP4.04
Rot. Bonds9

About (2R,3S,6E)-5-(benzenesulfonyl)-3,7,11-trimethyldodeca-6,10-diene-2,3-diol

(2R,3S,6E)-5-(benzenesulfonyl)-3,7,11-trimethyldodeca-6,10-diene-2,3-diol (PubChem CID 14704704) has the molecular formula C21H32O4S and a molecular weight of 380.55 g/mol. Its IUPAC name is (2R,3S,6E)-5-(benzenesulfonyl)-3,7,11-trimethyldodeca-6,10-diene-2,3-diol.

Molecular Properties

Compound Name(2R,3S,6E)-5-(benzenesulfonyl)-3,7,11-trimethyldodeca-6,10-diene-2,3-diol
PubChem CID14704704
Molecular FormulaC21H32O4S
Molecular Weight380.55 g/mol
Exact Mass380.20
IUPAC Name(2R,3S,6E)-5-(benzenesulfonyl)-3,7,11-trimethyldodeca-6,10-diene-2,3-diol
SMILESCC(C)=CCC/C(C)=C/C(C[C@](C)(O)[C@@H](C)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H32O4S/c1-16(2)10-9-11-17(3)14-20(15-21(5,23)18(4)22)26(24,25)19-12-7-6-8-13-19/h6-8,10,12-14,18,20,22-23H,9,11,15H2,1-5H3/b17-14+/t18-,20?,21+/m1/s1
InChIKeyWRRDFKIEMLGFNO-GXSIVPSMSA-N
XLogP4.04
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.55
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Methylbenzene-1-sulfonyl)propane-1,2-diol
CID 115623
(2R,3S,6E)-5-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-6,10-dien-3-ol
CID 14704706
(4R,5S)-4-[1-(benzenesulfonyl)ethenyl]decan-5-ol
CID 14891604
(4R,5R)-4-[1-(benzenesulfonyl)ethenyl]decan-5-ol
CID 14891605
1-(4-Methylbenzenesulfonyl)propan-2-ol
CID 11229637
2-(Benzenesulfonyl)heptan-3-ol
CID 12776914
Tosylglycerol
CID 20535709
(2S)-2-[2,2-bis(benzenesulfonyl)ethyl]pentan-1-ol
CID 88882116
5-(Benzenesulfonyl)-3,7-dimethylocta-1,6-dien-3-ol
CID 131854697
Monotosyl ethylene glycol
CID 139266887
(2R,3R)-3-fluoro-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]hept-6-ene-1,2-diol
CID 10518323
(2R,3R)-3-fluoro-2-[(4-methylphenyl)sulfinylmethyl]hept-6-ene-1,2-diol
CID 101025300

Frequently Asked Questions

What is the IUPAC name of (2R,3S,6E)-5-(benzenesulfonyl)-3,7,11-trimethyldodeca-6,10-diene-2,3-diol?
The IUPAC name of (2R,3S,6E)-5-(benzenesulfonyl)-3,7,11-trimethyldodeca-6,10-diene-2,3-diol (CID 14704704) is (2R,3S,6E)-5-(benzenesulfonyl)-3,7,11-trimethyldodeca-6,10-diene-2,3-diol.
What is the SMILES notation for (2R,3S,6E)-5-(benzenesulfonyl)-3,7,11-trimethyldodeca-6,10-diene-2,3-diol?
The canonical SMILES for (2R,3S,6E)-5-(benzenesulfonyl)-3,7,11-trimethyldodeca-6,10-diene-2,3-diol is CC(C)=CCC/C(C)=C/C(C[C@](C)(O)[C@@H](C)O)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R,3S,6E)-5-(benzenesulfonyl)-3,7,11-trimethyldodeca-6,10-diene-2,3-diol?
The InChIKey is WRRDFKIEMLGFNO-GXSIVPSMSA-N. The full InChI is InChI=1S/C21H32O4S/c1-16(2)10-9-11-17(3)14-20(15-21(5,23)18(4)22)26(24,25)19-12-7-6-8-13-19/h6-8,10,12-14,18,20,22-23H,9,11,15H2,1-5H3/b17-14+/t18-,20?,21+/m1/s1.
What are the key properties of (2R,3S,6E)-5-(benzenesulfonyl)-3,7,11-trimethyldodeca-6,10-diene-2,3-diol?
(2R,3S,6E)-5-(benzenesulfonyl)-3,7,11-trimethyldodeca-6,10-diene-2,3-diol has a molecular weight of 380.55 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6E)-5-(benzenesulfonyl)-3,7,11-trimethyldodeca-6,10-diene-2,3-diol is sourced from PubChem (CID 14704704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).