(1S,4R,5S,6S)-4-[bis(benzenesulfonyl)methyl]-6-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-ol

C25H33BrO6S2Si — CID 10698837

IUPAC(1S,4R,5S,6S)-4-[bis(benzenesulfonyl)methyl]-6-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-ol
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](Br)[C@@H](O)C=C[C@H]1C(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H33BrO6S2Si/c1-25(2,3)35(4,5)32-23-20(16-17-21(27)22(23)26)24(33(28,29)18-12-8-6-9-13-18)34(30,31)19-14-10-7-11-15-19/h6-17,20-24,27H,1-5H3/t20-,21+,22+,23+/m1/s1
InChIKeyNDEQOSGCPFRZRZ-LDVJMBRRSA-N
MW601.66 g/mol
LogP4.96
Rot. Bonds7

About (1S,4R,5S,6S)-4-[bis(benzenesulfonyl)methyl]-6-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-ol

(1S,4R,5S,6S)-4-[bis(benzenesulfonyl)methyl]-6-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-ol (PubChem CID 10698837) has the molecular formula C25H33BrO6S2Si and a molecular weight of 601.66 g/mol. Its IUPAC name is (1S,4R,5S,6S)-4-[bis(benzenesulfonyl)methyl]-6-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-ol.

Molecular Properties

Compound Name(1S,4R,5S,6S)-4-[bis(benzenesulfonyl)methyl]-6-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-ol
PubChem CID10698837
Molecular FormulaC25H33BrO6S2Si
Molecular Weight601.66 g/mol
Exact Mass600.07
IUPAC Name(1S,4R,5S,6S)-4-[bis(benzenesulfonyl)methyl]-6-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-ol
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](Br)[C@@H](O)C=C[C@H]1C(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H33BrO6S2Si/c1-25(2,3)35(4,5)32-23-20(16-17-21(27)22(23)26)24(33(28,29)18-12-8-6-9-13-18)34(30,31)19-14-10-7-11-15-19/h6-17,20-24,27H,1-5H3/t20-,21+,22+,23+/m1/s1
InChIKeyNDEQOSGCPFRZRZ-LDVJMBRRSA-N
XLogP4.96
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.66
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,4R,5S,6S)-4-[bis(benzenesulfonyl)methyl]-6-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-ol 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

(2R,3R,4S)-2-bromo-1-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-[(S)-phenylsulfinyl]pentan-3-ol
CID 11114419
(2R,3R,4S)-2-bromo-1-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-[(R)-phenylsulfinyl]pentan-3-ol
CID 11734407
(2R,3S,4S)-2-bromo-1-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-[(R)-phenylsulfinyl]pentan-3-ol
CID 134933822
(2R,3S,4S)-2-bromo-1-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-[(S)-phenylsulfinyl]pentan-3-ol
CID 134934763
(Z,3S,4R)-6-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-5-en-3-ol
CID 10696994
(4S,5R,6S)-7-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhept-1-en-4-ol
CID 11060415
(1S, 4R, 5S, 6S)-3-Benzenesulfonyl-5-(tert-butyl-dimethyl-silanyloxy)-4,6-dimethyl-cyclohex-2-enol
CID 11223219
(1E,3R,4R,5S,6S)-1-(benzenesulfonyl)-4,6-dimethyl-5-triethylsilyloxyocta-1,7-dien-3-ol
CID 140807472
(1E)-1-(benzenesulfonyl)-4,6-dimethyl-5-triethylsilyloxyocta-1,7-dien-3-ol
CID 173623369
1-(Benzenesulfonyl)-4,6-dimethyl-5-triethylsilyloxyocta-1,7-dien-3-ol
CID 173623370
(1E,4R,5S)-1-(benzenesulfonyl)-4,6-dimethyl-5-triethylsilyloxyocta-1,7-dien-3-ol
CID 173624539
(1E,3R,5S)-1-(benzenesulfonyl)-4,6-dimethyl-5-triethylsilyloxyocta-1,7-dien-3-ol
CID 173624557

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S,6S)-4-[bis(benzenesulfonyl)methyl]-6-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-ol?
The IUPAC name of (1S,4R,5S,6S)-4-[bis(benzenesulfonyl)methyl]-6-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-ol (CID 10698837) is (1S,4R,5S,6S)-4-[bis(benzenesulfonyl)methyl]-6-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-ol.
What is the SMILES notation for (1S,4R,5S,6S)-4-[bis(benzenesulfonyl)methyl]-6-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-ol?
The canonical SMILES for (1S,4R,5S,6S)-4-[bis(benzenesulfonyl)methyl]-6-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-ol is CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](Br)[C@@H](O)C=C[C@H]1C(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (1S,4R,5S,6S)-4-[bis(benzenesulfonyl)methyl]-6-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-ol?
The InChIKey is NDEQOSGCPFRZRZ-LDVJMBRRSA-N. The full InChI is InChI=1S/C25H33BrO6S2Si/c1-25(2,3)35(4,5)32-23-20(16-17-21(27)22(23)26)24(33(28,29)18-12-8-6-9-13-18)34(30,31)19-14-10-7-11-15-19/h6-17,20-24,27H,1-5H3/t20-,21+,22+,23+/m1/s1.
What are the key properties of (1S,4R,5S,6S)-4-[bis(benzenesulfonyl)methyl]-6-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-ol?
(1S,4R,5S,6S)-4-[bis(benzenesulfonyl)methyl]-6-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-ol has a molecular weight of 601.66 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S,6S)-4-[bis(benzenesulfonyl)methyl]-6-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-ol is sourced from PubChem (CID 10698837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).