(2S,3R,4R)-1-[2-[(E,2R,3S)-7-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-trimethylsilyloxyhept-4-en-2-yl]-1,3-dithian-2-yl]-7-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-3-methylheptan-2-ol

C47H82O5S2Si3 — CID 122372804

IUPAC(2S,3R,4R)-1-[2-[(E,2R,3S)-7-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-trimethylsilyloxyhept-4-en-2-yl]-1,3-dithian-2-yl]-7-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-3-methylheptan-2-ol
SMILESCO[C@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](C)[C@@H](O)CC1([C@H](C)[C@H](/C=C/C(C)(C)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C)SCCCS1
InChIInChI=1S/C47H82O5S2Si3/c1-37(42(49-11)29-23-32-50-57(45(6,7)8,39-25-19-17-20-26-39)40-27-21-18-22-28-40)41(48)35-47(53-33-24-34-54-47)38(2)43(52-55(12,13)14)30-31-46(9,10)36-51-56(15,16)44(3,4)5/h17-22,25-28,30-31,37-38,41-43,48H,23-24,29,32-36H2,1-16H3/b31-30+/t37-,38-,41+,42-,43+/m1/s1
InChIKeyUJBSFBIKGCNDOF-VMBCBETJSA-N
MW875.56 g/mol
LogP11.77
Rot. Bonds21

About (2S,3R,4R)-1-[2-[(E,2R,3S)-7-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-trimethylsilyloxyhept-4-en-2-yl]-1,3-dithian-2-yl]-7-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-3-methylheptan-2-ol

(2S,3R,4R)-1-[2-[(E,2R,3S)-7-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-trimethylsilyloxyhept-4-en-2-yl]-1,3-dithian-2-yl]-7-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-3-methylheptan-2-ol (PubChem CID 122372804) has the molecular formula C47H82O5S2Si3 and a molecular weight of 875.56 g/mol. Its IUPAC name is (2S,3R,4R)-1-[2-[(E,2R,3S)-7-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-trimethylsilyloxyhept-4-en-2-yl]-1,3-dithian-2-yl]-7-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-3-methylheptan-2-ol.

Molecular Properties

Compound Name(2S,3R,4R)-1-[2-[(E,2R,3S)-7-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-trimethylsilyloxyhept-4-en-2-yl]-1,3-dithian-2-yl]-7-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-3-methylheptan-2-ol
PubChem CID122372804
Molecular FormulaC47H82O5S2Si3
Molecular Weight875.56 g/mol
Exact Mass874.49
IUPAC Name(2S,3R,4R)-1-[2-[(E,2R,3S)-7-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-trimethylsilyloxyhept-4-en-2-yl]-1,3-dithian-2-yl]-7-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-3-methylheptan-2-ol
SMILESCO[C@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](C)[C@@H](O)CC1([C@H](C)[C@H](/C=C/C(C)(C)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C)SCCCS1
InChIInChI=1S/C47H82O5S2Si3/c1-37(42(49-11)29-23-32-50-57(45(6,7)8,39-25-19-17-20-26-39)40-27-21-18-22-28-40)41(48)35-47(53-33-24-34-54-47)38(2)43(52-55(12,13)14)30-31-46(9,10)36-51-56(15,16)44(3,4)5/h17-22,25-28,30-31,37-38,41-43,48H,23-24,29,32-36H2,1-16H3/b31-30+/t37-,38-,41+,42-,43+/m1/s1
InChIKeyUJBSFBIKGCNDOF-VMBCBETJSA-N
XLogP11.77
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.56
LogP ≤ 511.77
H-Bond Donors ≤ 51
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'}

Analyze (2S,3R,4R)-1-[2-[(E,2R,3S)-7-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-trimethylsilyloxyhept-4-en-2-yl]-1,3-dithian-2-yl]-7-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-3-methylheptan-2-ol with MolForge

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Related Compounds

(2S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl]-1,3-dithian-2-yl]pentan-2-ol
CID 59051785
(2R,3R)-3-[2-[(2R)-2,3-bis[[tert-butyl(diphenyl)silyl]oxy]propyl]-1,3-dithian-2-yl]-1-trityloxybutan-2-ol
CID 15441858
methyl (2S,3R,4E,6E)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-9-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-8,8-dimethylnona-4,6-dienoate
CID 11017592
(Z,4S,9R)-1-[tert-butyl(dimethyl)silyl]oxy-9-[tert-butyl(diphenyl)silyl]oxy-4-methyldec-6-en-5-ol
CID 58750459
tert-butyl-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-4-ethylhex-5-enoxy]-diphenylsilane
CID 101428373
(3S)-8-[tert-butyl(diphenyl)silyl]oxyoct-1-en-3-ol
CID 174143208
tert-butyl-[(3E)-9-[tert-butyl(dimethyl)silyl]oxynona-1,3-dien-5-yl]oxy-diphenylsilane
CID 11364212
(E,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-methyl-6-phenylhex-5-en-3-ol
CID 10026512
(2S,4S)-7-[tert-butyl(diphenyl)silyl]oxy-2-methylheptane-1,4-diol
CID 102323148
(3S,4S,5R,6R)-1-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethyloct-7-ene-3,5-diol
CID 10788581
5-[tert-butyl(diphenyl)silyl]oxy-2-methylpentanal
CID 72966538
(E,2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxyhept-4-en-3-ol
CID 102257239

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-1-[2-[(E,2R,3S)-7-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-trimethylsilyloxyhept-4-en-2-yl]-1,3-dithian-2-yl]-7-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-3-methylheptan-2-ol?
The IUPAC name of (2S,3R,4R)-1-[2-[(E,2R,3S)-7-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-trimethylsilyloxyhept-4-en-2-yl]-1,3-dithian-2-yl]-7-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-3-methylheptan-2-ol (CID 122372804) is (2S,3R,4R)-1-[2-[(E,2R,3S)-7-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-trimethylsilyloxyhept-4-en-2-yl]-1,3-dithian-2-yl]-7-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-3-methylheptan-2-ol.
What is the SMILES notation for (2S,3R,4R)-1-[2-[(E,2R,3S)-7-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-trimethylsilyloxyhept-4-en-2-yl]-1,3-dithian-2-yl]-7-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-3-methylheptan-2-ol?
The canonical SMILES for (2S,3R,4R)-1-[2-[(E,2R,3S)-7-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-trimethylsilyloxyhept-4-en-2-yl]-1,3-dithian-2-yl]-7-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-3-methylheptan-2-ol is CO[C@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](C)[C@@H](O)CC1([C@H](C)[C@H](/C=C/C(C)(C)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C)SCCCS1.
What is the InChIKey of (2S,3R,4R)-1-[2-[(E,2R,3S)-7-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-trimethylsilyloxyhept-4-en-2-yl]-1,3-dithian-2-yl]-7-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-3-methylheptan-2-ol?
The InChIKey is UJBSFBIKGCNDOF-VMBCBETJSA-N. The full InChI is InChI=1S/C47H82O5S2Si3/c1-37(42(49-11)29-23-32-50-57(45(6,7)8,39-25-19-17-20-26-39)40-27-21-18-22-28-40)41(48)35-47(53-33-24-34-54-47)38(2)43(52-55(12,13)14)30-31-46(9,10)36-51-56(15,16)44(3,4)5/h17-22,25-28,30-31,37-38,41-43,48H,23-24,29,32-36H2,1-16H3/b31-30+/t37-,38-,41+,42-,43+/m1/s1.
What are the key properties of (2S,3R,4R)-1-[2-[(E,2R,3S)-7-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-trimethylsilyloxyhept-4-en-2-yl]-1,3-dithian-2-yl]-7-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-3-methylheptan-2-ol?
(2S,3R,4R)-1-[2-[(E,2R,3S)-7-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-trimethylsilyloxyhept-4-en-2-yl]-1,3-dithian-2-yl]-7-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-3-methylheptan-2-ol has a molecular weight of 875.56 g/mol, XLogP of 11.77, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-1-[2-[(E,2R,3S)-7-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-trimethylsilyloxyhept-4-en-2-yl]-1,3-dithian-2-yl]-7-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-3-methylheptan-2-ol is sourced from PubChem (CID 122372804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).