(E,2R,7R)-3-(benzenesulfonyl)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dimethylnon-5-en-4-one

C29H52O5SSi2 — CID 10698264

IUPAC(E,2R,7R)-3-(benzenesulfonyl)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dimethylnon-5-en-4-one
SMILESCC[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/C(=O)C([C@H](C)CO[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H52O5SSi2/c1-14-26(34-37(12,13)29(7,8)9)22(2)20-25(30)27(35(31,32)24-18-16-15-17-19-24)23(3)21-33-36(10,11)28(4,5)6/h15-20,23,26-27H,14,21H2,1-13H3/b22-20+/t23-,26-,27?/m1/s1
InChIKeyVYDCRTOXEQETGJ-AWVGTHFCSA-N
MW568.97 g/mol
LogP7.80
Rot. Bonds12

About (E,2R,7R)-3-(benzenesulfonyl)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dimethylnon-5-en-4-one

(E,2R,7R)-3-(benzenesulfonyl)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dimethylnon-5-en-4-one (PubChem CID 10698264) has the molecular formula C29H52O5SSi2 and a molecular weight of 568.97 g/mol. Its IUPAC name is (E,2R,7R)-3-(benzenesulfonyl)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dimethylnon-5-en-4-one.

Molecular Properties

Compound Name(E,2R,7R)-3-(benzenesulfonyl)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dimethylnon-5-en-4-one
PubChem CID10698264
Molecular FormulaC29H52O5SSi2
Molecular Weight568.97 g/mol
Exact Mass568.31
IUPAC Name(E,2R,7R)-3-(benzenesulfonyl)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dimethylnon-5-en-4-one
SMILESCC[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/C(=O)C([C@H](C)CO[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H52O5SSi2/c1-14-26(34-37(12,13)29(7,8)9)22(2)20-25(30)27(35(31,32)24-18-16-15-17-19-24)23(3)21-33-36(10,11)28(4,5)6/h15-20,23,26-27H,14,21H2,1-13H3/b22-20+/t23-,26-,27?/m1/s1
InChIKeyVYDCRTOXEQETGJ-AWVGTHFCSA-N
XLogP7.80
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.97
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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
[(2S,3S,6S)-1-(benzenesulfonyl)-2,6-dimethyloct-7-en-3-yl]oxy-tert-butyl-dimethylsilane
CID 11004146
4-[(Z)-6-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylhex-1-enyl]-4-methylcyclohexa-2,5-dien-1-one
CID 11102994
(4S)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-one
CID 11110960
[(E,2S,5R)-6-(benzenesulfonyl)-3,5-dimethylhex-3-en-2-yl]oxy-tert-butyl-dimethylsilane
CID 154707214
[(2S,4Z,6E,8S)-10-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxydeca-4,6-dien-2-yl]oxy-tert-butyl-dimethylsilane
CID 155931673
(4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanylcyclohex-2-en-1-one
CID 102181040
(4R,5R,6R)-(+)-2-Benzenesulfonyl-4-(t-butyldimethylsilyloxy)-5,6-dimethyl-2-cyclohexen-1-one
CID 11036671
(E)-9-(benzenesulfonyl)-11-[tert-butyl(dimethyl)silyl]oxyundec-3-ene-2,8-dione
CID 46894314
(4R,6R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethylcyclohex-2-en-1-one
CID 53809347
3-(Benzenesulfonyl)-1-[tert-butyl(dimethyl)silyl]oxynon-8-en-4-one
CID 89441340
methyl (2Z,4R,6Z,8E,12E,15S,16E,18Z)-11-(benzenesulfonyl)-20-[tert-butyl(dimethyl)silyl]oxy-18-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methoxy-3,15-dimethylicosa-2,6,8,12,16,18-hexaenoate
CID 140014579

Frequently Asked Questions

What is the IUPAC name of (E,2R,7R)-3-(benzenesulfonyl)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dimethylnon-5-en-4-one?
The IUPAC name of (E,2R,7R)-3-(benzenesulfonyl)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dimethylnon-5-en-4-one (CID 10698264) is (E,2R,7R)-3-(benzenesulfonyl)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dimethylnon-5-en-4-one.
What is the SMILES notation for (E,2R,7R)-3-(benzenesulfonyl)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dimethylnon-5-en-4-one?
The canonical SMILES for (E,2R,7R)-3-(benzenesulfonyl)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dimethylnon-5-en-4-one is CC[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/C(=O)C([C@H](C)CO[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of (E,2R,7R)-3-(benzenesulfonyl)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dimethylnon-5-en-4-one?
The InChIKey is VYDCRTOXEQETGJ-AWVGTHFCSA-N. The full InChI is InChI=1S/C29H52O5SSi2/c1-14-26(34-37(12,13)29(7,8)9)22(2)20-25(30)27(35(31,32)24-18-16-15-17-19-24)23(3)21-33-36(10,11)28(4,5)6/h15-20,23,26-27H,14,21H2,1-13H3/b22-20+/t23-,26-,27?/m1/s1.
What are the key properties of (E,2R,7R)-3-(benzenesulfonyl)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dimethylnon-5-en-4-one?
(E,2R,7R)-3-(benzenesulfonyl)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dimethylnon-5-en-4-one has a molecular weight of 568.97 g/mol, XLogP of 7.80, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,7R)-3-(benzenesulfonyl)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dimethylnon-5-en-4-one is sourced from PubChem (CID 10698264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).