(3S,4R,5S,6S)-1-(benzenesulfonyl)-4,6-dimethyl-5-triethylsilyloxyoct-7-en-3-ol

C22H38O4SSi — CID 140807476

IUPAC(3S,4R,5S,6S)-1-(benzenesulfonyl)-4,6-dimethyl-5-triethylsilyloxyoct-7-en-3-ol
SMILESC=C[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@H](C)[C@@H](O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H38O4SSi/c1-7-18(5)22(26-28(8-2,9-3)10-4)19(6)21(23)16-17-27(24,25)20-14-12-11-13-15-20/h7,11-15,18-19,21-23H,1,8-10,16-17H2,2-6H3/t18-,19+,21-,22-/m0/s1
InChIKeyGGJFXSUATDAPQR-MXNKGDRCSA-N
MW426.70 g/mol
LogP5.06
Rot. Bonds13

About (3S,4R,5S,6S)-1-(benzenesulfonyl)-4,6-dimethyl-5-triethylsilyloxyoct-7-en-3-ol

(3S,4R,5S,6S)-1-(benzenesulfonyl)-4,6-dimethyl-5-triethylsilyloxyoct-7-en-3-ol (PubChem CID 140807476) has the molecular formula C22H38O4SSi and a molecular weight of 426.70 g/mol. Its IUPAC name is (3S,4R,5S,6S)-1-(benzenesulfonyl)-4,6-dimethyl-5-triethylsilyloxyoct-7-en-3-ol.

Molecular Properties

Compound Name(3S,4R,5S,6S)-1-(benzenesulfonyl)-4,6-dimethyl-5-triethylsilyloxyoct-7-en-3-ol
PubChem CID140807476
Molecular FormulaC22H38O4SSi
Molecular Weight426.70 g/mol
Exact Mass426.23
IUPAC Name(3S,4R,5S,6S)-1-(benzenesulfonyl)-4,6-dimethyl-5-triethylsilyloxyoct-7-en-3-ol
SMILESC=C[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@H](C)[C@@H](O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H38O4SSi/c1-7-18(5)22(26-28(8-2,9-3)10-4)19(6)21(23)16-17-27(24,25)20-14-12-11-13-15-20/h7,11-15,18-19,21-23H,1,8-10,16-17H2,2-6H3/t18-,19+,21-,22-/m0/s1
InChIKeyGGJFXSUATDAPQR-MXNKGDRCSA-N
XLogP5.06
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.70
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S,6S)-1-(benzenesulfonyl)-4,6-dimethyl-5-triethylsilyloxyoct-7-en-3-ol?
The IUPAC name of (3S,4R,5S,6S)-1-(benzenesulfonyl)-4,6-dimethyl-5-triethylsilyloxyoct-7-en-3-ol (CID 140807476) is (3S,4R,5S,6S)-1-(benzenesulfonyl)-4,6-dimethyl-5-triethylsilyloxyoct-7-en-3-ol.
What is the SMILES notation for (3S,4R,5S,6S)-1-(benzenesulfonyl)-4,6-dimethyl-5-triethylsilyloxyoct-7-en-3-ol?
The canonical SMILES for (3S,4R,5S,6S)-1-(benzenesulfonyl)-4,6-dimethyl-5-triethylsilyloxyoct-7-en-3-ol is C=C[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@H](C)[C@@H](O)CCS(=O)(=O)c1ccccc1.
What is the InChIKey of (3S,4R,5S,6S)-1-(benzenesulfonyl)-4,6-dimethyl-5-triethylsilyloxyoct-7-en-3-ol?
The InChIKey is GGJFXSUATDAPQR-MXNKGDRCSA-N. The full InChI is InChI=1S/C22H38O4SSi/c1-7-18(5)22(26-28(8-2,9-3)10-4)19(6)21(23)16-17-27(24,25)20-14-12-11-13-15-20/h7,11-15,18-19,21-23H,1,8-10,16-17H2,2-6H3/t18-,19+,21-,22-/m0/s1.
What are the key properties of (3S,4R,5S,6S)-1-(benzenesulfonyl)-4,6-dimethyl-5-triethylsilyloxyoct-7-en-3-ol?
(3S,4R,5S,6S)-1-(benzenesulfonyl)-4,6-dimethyl-5-triethylsilyloxyoct-7-en-3-ol has a molecular weight of 426.70 g/mol, XLogP of 5.06, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S,6S)-1-(benzenesulfonyl)-4,6-dimethyl-5-triethylsilyloxyoct-7-en-3-ol is sourced from PubChem (CID 140807476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).