(4S,7R,8S,9S)-11-(benzenesulfonyl)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9-tetramethylundec-1-en-6-one

C33H60O5SSi2 — CID 10817730

IUPAC(4S,7R,8S,9S)-11-(benzenesulfonyl)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9-tetramethylundec-1-en-6-one
SMILESC=CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C33H60O5SSi2/c1-16-20-28(37-40(12,13)31(4,5)6)33(10,11)30(34)26(3)29(38-41(14,15)32(7,8)9)25(2)23-24-39(35,36)27-21-18-17-19-22-27/h16-19,21-22,25-26,28-29H,1,20,23-24H2,2-15H3/t25-,26+,28-,29-/m0/s1
InChIKeySTIKASBGJAHSEM-YJAMSFDDSA-N
MW625.08 g/mol
LogP9.07
Rot. Bonds15

About (4S,7R,8S,9S)-11-(benzenesulfonyl)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9-tetramethylundec-1-en-6-one

(4S,7R,8S,9S)-11-(benzenesulfonyl)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9-tetramethylundec-1-en-6-one (PubChem CID 10817730) has the molecular formula C33H60O5SSi2 and a molecular weight of 625.08 g/mol. Its IUPAC name is (4S,7R,8S,9S)-11-(benzenesulfonyl)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9-tetramethylundec-1-en-6-one.

Molecular Properties

Compound Name(4S,7R,8S,9S)-11-(benzenesulfonyl)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9-tetramethylundec-1-en-6-one
PubChem CID10817730
Molecular FormulaC33H60O5SSi2
Molecular Weight625.08 g/mol
Exact Mass624.37
IUPAC Name(4S,7R,8S,9S)-11-(benzenesulfonyl)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9-tetramethylundec-1-en-6-one
SMILESC=CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C33H60O5SSi2/c1-16-20-28(37-40(12,13)31(4,5)6)33(10,11)30(34)26(3)29(38-41(14,15)32(7,8)9)25(2)23-24-39(35,36)27-21-18-17-19-22-27/h16-19,21-22,25-26,28-29H,1,20,23-24H2,2-15H3/t25-,26+,28-,29-/m0/s1
InChIKeySTIKASBGJAHSEM-YJAMSFDDSA-N
XLogP9.07
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.08
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloctan-4-one
CID 10001750
(E,3S)-8-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyloct-6-enal
CID 10432506
(4aS,5R,8S,9Z,10aR)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-4a,5,6,8-tetrahydro-4H-benzo[8]annulen-3-one
CID 11113711
(2S,3R,4S,10R,11S,14S)-1-(benzenesulfonyl)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,10,14-tetramethylhexadec-15-en-7-one
CID 11146868
(7S,9R,10R)-1-(benzenesulfonyl)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-2,2-dimethylundecan-3-one
CID 11479054
(4aS,5R,8S,10aR)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-4-methylidene-4a,5,6,8-tetrahydrobenzo[8]annulen-3-one
CID 90795594
(2R,3S,4S)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethylcyclopentan-1-one
CID 100950606
(2R,3S,4S)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(2-methylpropyl)cyclopentan-1-one
CID 100950607
2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methyloxolan-2-yl]acetaldehyde
CID 89182203
6-(Benzenesulfonyl)-4-methoxyhexan-2-one;6-cyclohexyl-4-methoxyhexan-2-one;methane
CID 160408834
3-(Benzenesulfonyl)propoxy-tert-butyl-dimethylsilane;1-[tert-butyl(dimethyl)silyl]oxy-3-methylnon-8-en-4-one
CID 161331268
2-[(2S,3R,5S)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]oxolan-2-yl]acetaldehyde
CID 173855275

Frequently Asked Questions

What is the IUPAC name of (4S,7R,8S,9S)-11-(benzenesulfonyl)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9-tetramethylundec-1-en-6-one?
The IUPAC name of (4S,7R,8S,9S)-11-(benzenesulfonyl)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9-tetramethylundec-1-en-6-one (CID 10817730) is (4S,7R,8S,9S)-11-(benzenesulfonyl)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9-tetramethylundec-1-en-6-one.
What is the SMILES notation for (4S,7R,8S,9S)-11-(benzenesulfonyl)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9-tetramethylundec-1-en-6-one?
The canonical SMILES for (4S,7R,8S,9S)-11-(benzenesulfonyl)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9-tetramethylundec-1-en-6-one is C=CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CCS(=O)(=O)c1ccccc1.
What is the InChIKey of (4S,7R,8S,9S)-11-(benzenesulfonyl)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9-tetramethylundec-1-en-6-one?
The InChIKey is STIKASBGJAHSEM-YJAMSFDDSA-N. The full InChI is InChI=1S/C33H60O5SSi2/c1-16-20-28(37-40(12,13)31(4,5)6)33(10,11)30(34)26(3)29(38-41(14,15)32(7,8)9)25(2)23-24-39(35,36)27-21-18-17-19-22-27/h16-19,21-22,25-26,28-29H,1,20,23-24H2,2-15H3/t25-,26+,28-,29-/m0/s1.
What are the key properties of (4S,7R,8S,9S)-11-(benzenesulfonyl)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9-tetramethylundec-1-en-6-one?
(4S,7R,8S,9S)-11-(benzenesulfonyl)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9-tetramethylundec-1-en-6-one has a molecular weight of 625.08 g/mol, XLogP of 9.07, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R,8S,9S)-11-(benzenesulfonyl)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9-tetramethylundec-1-en-6-one is sourced from PubChem (CID 10817730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).