(E)-11-[tert-butyl(dimethyl)silyl]oxy-9-methylundec-3-ene-2,8-dione;cis-(2R,3R)-2-(benzenesulfonyl)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-oxopropyl)cyclohexan-1-one

C41H70O8SSi2 — CID 158997055

IUPAC(E)-11-[tert-butyl(dimethyl)silyl]oxy-9-methylundec-3-ene-2,8-dione;cis-(2R,3R)-2-(benzenesulfonyl)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-oxopropyl)cyclohexan-1-one
SMILESCC(=O)/C=C/CCCC(=O)C(C)CCO[Si](C)(C)C(C)(C)C.CC(=O)C[C@H]1CCCC(=O)[C@]1(CCO[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H36O5SSi.C18H34O3Si/c1-18(24)17-19-11-10-14-21(25)23(19,15-16-28-30(5,6)22(2,3)4)29(26,27)20-12-8-7-9-13-20;1-15(13-14-21-22(6,7)18(3,4)5)17(20)12-10-8-9-11-16(2)19/h7-9,12-13,19H,10-11,14-17H2,1-6H3;9,11,15H,8,10,12-14H2,1-7H3/b;11-9+/t19-,23-;/m1./s1
InChIKeyJQWBWYJSGHILJN-CYJBPJSYSA-N
MW779.24 g/mol
LogP9.88
Rot. Bonds18

About (E)-11-[tert-butyl(dimethyl)silyl]oxy-9-methylundec-3-ene-2,8-dione;cis-(2R,3R)-2-(benzenesulfonyl)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-oxopropyl)cyclohexan-1-one

(E)-11-[tert-butyl(dimethyl)silyl]oxy-9-methylundec-3-ene-2,8-dione;cis-(2R,3R)-2-(benzenesulfonyl)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-oxopropyl)cyclohexan-1-one (PubChem CID 158997055) has the molecular formula C41H70O8SSi2 and a molecular weight of 779.24 g/mol. Its IUPAC name is (E)-11-[tert-butyl(dimethyl)silyl]oxy-9-methylundec-3-ene-2,8-dione;cis-(2R,3R)-2-(benzenesulfonyl)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-oxopropyl)cyclohexan-1-one.

Molecular Properties

Compound Name(E)-11-[tert-butyl(dimethyl)silyl]oxy-9-methylundec-3-ene-2,8-dione;cis-(2R,3R)-2-(benzenesulfonyl)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-oxopropyl)cyclohexan-1-one
PubChem CID158997055
Molecular FormulaC41H70O8SSi2
Molecular Weight779.24 g/mol
Exact Mass778.43
IUPAC Name(E)-11-[tert-butyl(dimethyl)silyl]oxy-9-methylundec-3-ene-2,8-dione;cis-(2R,3R)-2-(benzenesulfonyl)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-oxopropyl)cyclohexan-1-one
SMILESCC(=O)/C=C/CCCC(=O)C(C)CCO[Si](C)(C)C(C)(C)C.CC(=O)C[C@H]1CCCC(=O)[C@]1(CCO[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H36O5SSi.C18H34O3Si/c1-18(24)17-19-11-10-14-21(25)23(19,15-16-28-30(5,6)22(2,3)4)29(26,27)20-12-8-7-9-13-20;1-15(13-14-21-22(6,7)18(3,4)5)17(20)12-10-8-9-11-16(2)19/h7-9,12-13,19H,10-11,14-17H2,1-6H3;9,11,15H,8,10,12-14H2,1-7H3/b;11-9+/t19-,23-;/m1./s1
InChIKeyJQWBWYJSGHILJN-CYJBPJSYSA-N
XLogP9.88
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.24
LogP ≤ 59.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-[(1R,2R)-2-(benzenesulfonyl)-2-ethenylcyclopropyl]-5-[tert-butyl(dimethyl)silyl]oxypentan-1-ol
CID 102092728
(6R,7R,7aS)-6-acetyl-6-(benzenesulfonyl)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 24749446
2-(3-azidopropyl)-2-(benzenesulfonyl)-5-methyl-3-(2-oxopropyl)cyclohexan-1-one
CID 134941732
N-[(Z)-5-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]benzamide
CID 154719744
(E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-1-phenylhept-2-en-1-one
CID 132520727
methyl 2-[(2S,3S,4R)-4-(benzenesulfonyl)-4-(2-methoxy-2-oxoethyl)-2-methyl-2-(4-methylpentyl)-5-oxooxolan-3-yl]acetate
CID 10367358
2-(benzenesulfonyl)-2-(3-oxobutyl)cyclononan-1-one
CID 135050102
(E)-11-[tert-butyl(dimethyl)silyl]oxyundec-2-enoic acid
CID 87313123
(6S)-6-[(2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxybutyl]piperidin-2-one
CID 102319341
tert-butyl-[(E,3S)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodohex-4-en-3-yl]oxy-diphenylsilane
CID 56931226
O-[3-[tert-butyl(dimethyl)silyl]oxy-1-phenylpropyl]hydroxylamine
CID 71251740
(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoic acid
CID 87677044

Frequently Asked Questions

What is the IUPAC name of (E)-11-[tert-butyl(dimethyl)silyl]oxy-9-methylundec-3-ene-2,8-dione;cis-(2R,3R)-2-(benzenesulfonyl)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-oxopropyl)cyclohexan-1-one?
The IUPAC name of (E)-11-[tert-butyl(dimethyl)silyl]oxy-9-methylundec-3-ene-2,8-dione;cis-(2R,3R)-2-(benzenesulfonyl)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-oxopropyl)cyclohexan-1-one (CID 158997055) is (E)-11-[tert-butyl(dimethyl)silyl]oxy-9-methylundec-3-ene-2,8-dione;cis-(2R,3R)-2-(benzenesulfonyl)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-oxopropyl)cyclohexan-1-one.
What is the SMILES notation for (E)-11-[tert-butyl(dimethyl)silyl]oxy-9-methylundec-3-ene-2,8-dione;cis-(2R,3R)-2-(benzenesulfonyl)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-oxopropyl)cyclohexan-1-one?
The canonical SMILES for (E)-11-[tert-butyl(dimethyl)silyl]oxy-9-methylundec-3-ene-2,8-dione;cis-(2R,3R)-2-(benzenesulfonyl)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-oxopropyl)cyclohexan-1-one is CC(=O)/C=C/CCCC(=O)C(C)CCO[Si](C)(C)C(C)(C)C.CC(=O)C[C@H]1CCCC(=O)[C@]1(CCO[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of (E)-11-[tert-butyl(dimethyl)silyl]oxy-9-methylundec-3-ene-2,8-dione;cis-(2R,3R)-2-(benzenesulfonyl)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-oxopropyl)cyclohexan-1-one?
The InChIKey is JQWBWYJSGHILJN-CYJBPJSYSA-N. The full InChI is InChI=1S/C23H36O5SSi.C18H34O3Si/c1-18(24)17-19-11-10-14-21(25)23(19,15-16-28-30(5,6)22(2,3)4)29(26,27)20-12-8-7-9-13-20;1-15(13-14-21-22(6,7)18(3,4)5)17(20)12-10-8-9-11-16(2)19/h7-9,12-13,19H,10-11,14-17H2,1-6H3;9,11,15H,8,10,12-14H2,1-7H3/b;11-9+/t19-,23-;/m1./s1.
What are the key properties of (E)-11-[tert-butyl(dimethyl)silyl]oxy-9-methylundec-3-ene-2,8-dione;cis-(2R,3R)-2-(benzenesulfonyl)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-oxopropyl)cyclohexan-1-one?
(E)-11-[tert-butyl(dimethyl)silyl]oxy-9-methylundec-3-ene-2,8-dione;cis-(2R,3R)-2-(benzenesulfonyl)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-oxopropyl)cyclohexan-1-one has a molecular weight of 779.24 g/mol, XLogP of 9.88, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-11-[tert-butyl(dimethyl)silyl]oxy-9-methylundec-3-ene-2,8-dione;cis-(2R,3R)-2-(benzenesulfonyl)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-oxopropyl)cyclohexan-1-one is sourced from PubChem (CID 158997055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).