(2R,3R,4S,5S,6S)-1-(benzenesulfonyl)-2,4,6-trimethyloct-7-ene-3,5-diol

C17H26O4S — CID 130360522

IUPAC(2R,3R,4S,5S,6S)-1-(benzenesulfonyl)-2,4,6-trimethyloct-7-ene-3,5-diol
SMILESC=C[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H26O4S/c1-5-12(2)16(18)14(4)17(19)13(3)11-22(20,21)15-9-7-6-8-10-15/h5-10,12-14,16-19H,1,11H2,2-4H3/t12-,13-,14-,16-,17-/m0/s1
InChIKeyYKLRLTQZEMHZRF-JBJRXJHCSA-N
MW326.46 g/mol
LogP2.28
Rot. Bonds8

About (2R,3R,4S,5S,6S)-1-(benzenesulfonyl)-2,4,6-trimethyloct-7-ene-3,5-diol

(2R,3R,4S,5S,6S)-1-(benzenesulfonyl)-2,4,6-trimethyloct-7-ene-3,5-diol (PubChem CID 130360522) has the molecular formula C17H26O4S and a molecular weight of 326.46 g/mol. Its IUPAC name is (2R,3R,4S,5S,6S)-1-(benzenesulfonyl)-2,4,6-trimethyloct-7-ene-3,5-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6S)-1-(benzenesulfonyl)-2,4,6-trimethyloct-7-ene-3,5-diol
PubChem CID130360522
Molecular FormulaC17H26O4S
Molecular Weight326.46 g/mol
Exact Mass326.16
IUPAC Name(2R,3R,4S,5S,6S)-1-(benzenesulfonyl)-2,4,6-trimethyloct-7-ene-3,5-diol
SMILESC=C[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H26O4S/c1-5-12(2)16(18)14(4)17(19)13(3)11-22(20,21)15-9-7-6-8-10-15/h5-10,12-14,16-19H,1,11H2,2-4H3/t12-,13-,14-,16-,17-/m0/s1
InChIKeyYKLRLTQZEMHZRF-JBJRXJHCSA-N
XLogP2.28
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5S,6S)-1-(benzenesulfonyl)-2,4,6-trimethyloct-7-ene-3,5-diol with MolForge

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Related Compounds

(2S)-1-(benzenesulfonyl)propan-2-ol
CID 11127286
3-(benzenesulfonyl)-2-methylpropan-1-ol
CID 13480680
1-(benzenesulfonyl)propan-2-amine
CID 62917209
[(2S)-2-(benzenesulfonylmethyl)but-3-enyl]benzene
CID 101036585
(2R,3R,4R,5S,6R)-1-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trimethyloct-7-ene-3,5-diol
CID 10622991
4-(benzenesulfonyl)-3-methylbutan-1-ol
CID 13358237
1-(benzenesulfonyl)-3-(propan-2-ylamino)propan-2-ol
CID 113317915
3-(benzenesulfonyl)-2-methylpropan-1-amine
CID 64698178
1-(benzenesulfonyl)-3-methoxypropan-2-ol
CID 107508907
2-(benzenesulfonyl)-1-(4-ethylphenyl)ethanol
CID 62917385
1-(benzenesulfonyl)pent-4-en-2-yl acetate
CID 134859712
2-(benzenesulfonyl)-1-(4-fluorophenyl)ethanol
CID 12920544

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6S)-1-(benzenesulfonyl)-2,4,6-trimethyloct-7-ene-3,5-diol?
The IUPAC name of (2R,3R,4S,5S,6S)-1-(benzenesulfonyl)-2,4,6-trimethyloct-7-ene-3,5-diol (CID 130360522) is (2R,3R,4S,5S,6S)-1-(benzenesulfonyl)-2,4,6-trimethyloct-7-ene-3,5-diol.
What is the SMILES notation for (2R,3R,4S,5S,6S)-1-(benzenesulfonyl)-2,4,6-trimethyloct-7-ene-3,5-diol?
The canonical SMILES for (2R,3R,4S,5S,6S)-1-(benzenesulfonyl)-2,4,6-trimethyloct-7-ene-3,5-diol is C=C[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)CS(=O)(=O)c1ccccc1.
What is the InChIKey of (2R,3R,4S,5S,6S)-1-(benzenesulfonyl)-2,4,6-trimethyloct-7-ene-3,5-diol?
The InChIKey is YKLRLTQZEMHZRF-JBJRXJHCSA-N. The full InChI is InChI=1S/C17H26O4S/c1-5-12(2)16(18)14(4)17(19)13(3)11-22(20,21)15-9-7-6-8-10-15/h5-10,12-14,16-19H,1,11H2,2-4H3/t12-,13-,14-,16-,17-/m0/s1.
What are the key properties of (2R,3R,4S,5S,6S)-1-(benzenesulfonyl)-2,4,6-trimethyloct-7-ene-3,5-diol?
(2R,3R,4S,5S,6S)-1-(benzenesulfonyl)-2,4,6-trimethyloct-7-ene-3,5-diol has a molecular weight of 326.46 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6S)-1-(benzenesulfonyl)-2,4,6-trimethyloct-7-ene-3,5-diol is sourced from PubChem (CID 130360522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).