(4S)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-4-methyl-7-triethylsilyloxyheptan-3-one

C47H68O7SSi2 — CID 11343415

IUPAC(4S)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-4-methyl-7-triethylsilyloxyheptan-3-one
SMILESCC[Si](CC)(CC)OCCC[C@H](C)C(=O)C(C[C@@]1(OC)C=CC[C@@H](/C=C/CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C47H68O7SSi2/c1-9-56(10-2,11-3)52-37-25-26-39(4)45(48)44(55(49,50)41-29-17-12-18-30-41)38-47(51-8)35-24-28-40(54-47)27-16-15-23-36-53-57(46(5,6)7,42-31-19-13-20-32-42)43-33-21-14-22-34-43/h12-14,16-22,24,27,29-35,39-40,44H,9-11,15,23,25-26,28,36-38H2,1-8H3/b27-16+/t39-,40+,44?,47+/m0/s1
InChIKeySJGMHBUNCVTVEJ-HRXPLNRKSA-N
MW833.29 g/mol
LogP9.83
Rot. Bonds23

About (4S)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-4-methyl-7-triethylsilyloxyheptan-3-one

(4S)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-4-methyl-7-triethylsilyloxyheptan-3-one (PubChem CID 11343415) has the molecular formula C47H68O7SSi2 and a molecular weight of 833.29 g/mol. Its IUPAC name is (4S)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-4-methyl-7-triethylsilyloxyheptan-3-one.

Molecular Properties

Compound Name(4S)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-4-methyl-7-triethylsilyloxyheptan-3-one
PubChem CID11343415
Molecular FormulaC47H68O7SSi2
Molecular Weight833.29 g/mol
Exact Mass832.42
IUPAC Name(4S)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-4-methyl-7-triethylsilyloxyheptan-3-one
SMILESCC[Si](CC)(CC)OCCC[C@H](C)C(=O)C(C[C@@]1(OC)C=CC[C@@H](/C=C/CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C47H68O7SSi2/c1-9-56(10-2,11-3)52-37-25-26-39(4)45(48)44(55(49,50)41-29-17-12-18-30-41)38-47(51-8)35-24-28-40(54-47)27-16-15-23-36-53-57(46(5,6)7,42-31-19-13-20-32-42)43-33-21-14-22-34-43/h12-14,16-22,24,27,29-35,39-40,44H,9-11,15,23,25-26,28,36-38H2,1-8H3/b27-16+/t39-,40+,44?,47+/m0/s1
InChIKeySJGMHBUNCVTVEJ-HRXPLNRKSA-N
XLogP9.83
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.29
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4S,6S)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-4-methyl-6-phenylmethoxy-7-triethylsilyloxyheptan-3-one
CID 11182199
(4R,6R,7R)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-4-methyl-6,9-bis(phenylmethoxy)-7-triethylsilyloxynonan-3-one
CID 11378213
tert-butyl (E)-5-[(2S,6S)-6-[(4S)-2-(benzenesulfonyl)-5-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-4-methyl-3-oxopentyl]-6-methoxy-2,5-dihydropyran-2-yl]pent-4-enoate
CID 134940222
(2R,4S)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-5-[(2S,3S,5R)-3-hydroxy-5-methoxyoxolan-2-yl]-4-methylpentan-3-one
CID 11343305
(4S)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-5-[(2S,3S,5R)-5-methoxy-3-triethylsilyloxyoxolan-2-yl]-4-methylpentan-3-one
CID 11343533
(2S,4S)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-5-[(2S,3S,5R)-3-hydroxy-5-methoxyoxolan-2-yl]-4-methylpentan-3-one
CID 11764246
(4S)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-5-[(2S,3S,5R)-3-hydroxy-5-methoxyoxolan-2-yl]-4-methylpentan-3-one
CID 101118183
(2S)-4-(benzenesulfonyl)-1-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-5-[(2S,6S)-6-methoxy-2-[(E)-5-tri(propan-2-yl)silyloxypent-1-enyl]-2,5-dihydropyran-6-yl]-2-methylpentan-3-one
CID 102089647

Frequently Asked Questions

What is the IUPAC name of (4S)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-4-methyl-7-triethylsilyloxyheptan-3-one?
The IUPAC name of (4S)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-4-methyl-7-triethylsilyloxyheptan-3-one (CID 11343415) is (4S)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-4-methyl-7-triethylsilyloxyheptan-3-one.
What is the SMILES notation for (4S)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-4-methyl-7-triethylsilyloxyheptan-3-one?
The canonical SMILES for (4S)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-4-methyl-7-triethylsilyloxyheptan-3-one is CC[Si](CC)(CC)OCCC[C@H](C)C(=O)C(C[C@@]1(OC)C=CC[C@@H](/C=C/CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (4S)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-4-methyl-7-triethylsilyloxyheptan-3-one?
The InChIKey is SJGMHBUNCVTVEJ-HRXPLNRKSA-N. The full InChI is InChI=1S/C47H68O7SSi2/c1-9-56(10-2,11-3)52-37-25-26-39(4)45(48)44(55(49,50)41-29-17-12-18-30-41)38-47(51-8)35-24-28-40(54-47)27-16-15-23-36-53-57(46(5,6)7,42-31-19-13-20-32-42)43-33-21-14-22-34-43/h12-14,16-22,24,27,29-35,39-40,44H,9-11,15,23,25-26,28,36-38H2,1-8H3/b27-16+/t39-,40+,44?,47+/m0/s1.
What are the key properties of (4S)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-4-methyl-7-triethylsilyloxyheptan-3-one?
(4S)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-4-methyl-7-triethylsilyloxyheptan-3-one has a molecular weight of 833.29 g/mol, XLogP of 9.83, 23 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-4-methyl-7-triethylsilyloxyheptan-3-one is sourced from PubChem (CID 11343415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).