(E)-1-[2-[(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(2-methoxyethoxymethoxy)-3-methylbutyl]-1,3-dithian-2-yl]but-2-en-1-ol

C33H50O5S2Si — CID 134936365

IUPAC(E)-1-[2-[(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(2-methoxyethoxymethoxy)-3-methylbutyl]-1,3-dithian-2-yl]but-2-en-1-ol
SMILESC/C=C/C(O)C1(C[C@H](OCOCCOC)[C@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)SCCCS1
InChIInChI=1S/C33H50O5S2Si/c1-7-15-31(34)33(39-22-14-23-40-33)24-30(37-26-36-21-20-35-6)27(2)25-38-41(32(3,4)5,28-16-10-8-11-17-28)29-18-12-9-13-19-29/h7-13,15-19,27,30-31,34H,14,20-26H2,1-6H3/b15-7+/t27-,30+,31?/m1/s1
InChIKeyRXIHTRQVGHVSAO-GAUIOGQUSA-N
MW618.98 g/mol
LogP6.10
Rot. Bonds16

About (E)-1-[2-[(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(2-methoxyethoxymethoxy)-3-methylbutyl]-1,3-dithian-2-yl]but-2-en-1-ol

(E)-1-[2-[(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(2-methoxyethoxymethoxy)-3-methylbutyl]-1,3-dithian-2-yl]but-2-en-1-ol (PubChem CID 134936365) has the molecular formula C33H50O5S2Si and a molecular weight of 618.98 g/mol. Its IUPAC name is (E)-1-[2-[(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(2-methoxyethoxymethoxy)-3-methylbutyl]-1,3-dithian-2-yl]but-2-en-1-ol.

Molecular Properties

Compound Name(E)-1-[2-[(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(2-methoxyethoxymethoxy)-3-methylbutyl]-1,3-dithian-2-yl]but-2-en-1-ol
PubChem CID134936365
Molecular FormulaC33H50O5S2Si
Molecular Weight618.98 g/mol
Exact Mass618.29
IUPAC Name(E)-1-[2-[(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(2-methoxyethoxymethoxy)-3-methylbutyl]-1,3-dithian-2-yl]but-2-en-1-ol
SMILESC/C=C/C(O)C1(C[C@H](OCOCCOC)[C@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)SCCCS1
InChIInChI=1S/C33H50O5S2Si/c1-7-15-31(34)33(39-22-14-23-40-33)24-30(37-26-36-21-20-35-6)27(2)25-38-41(32(3,4)5,28-16-10-8-11-17-28)29-18-12-9-13-19-29/h7-13,15-19,27,30-31,34H,14,20-26H2,1-6H3/b15-7+/t27-,30+,31?/m1/s1
InChIKeyRXIHTRQVGHVSAO-GAUIOGQUSA-N
XLogP6.10
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.98
LogP ≤ 56.10
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl-[(2R,3S)-4-(1,3-dithian-2-yl)-3-(2-methoxyethoxymethoxy)-2-methylbutoxy]-diphenylsilane
CID 134878188
(2S,4S)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl]-1,3-dithian-2-yl]-6-[tert-butyl(diphenyl)silyl]oxy-4-triethylsilyloxyhexan-2-ol
CID 10975003
tert-butyl-[(2S,4S)-5-(1,3-dithian-2-yl)-2-(ethoxymethoxy)-4-methoxypentoxy]-diphenylsilane
CID 46702202
tert-butyl-[(2R,3S)-3-(2-methoxyethoxymethoxy)-2-methyl-4-(2-tributylstannyl-1,3-dithian-2-yl)butoxy]-diphenylsilane
CID 134878277
(3S,4R,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)heptane-1,4-diol
CID 139116864
Tert-butyl-[4-(1,3-dithian-2-yl)-3-(2-methoxyethoxymethoxy)-2-methylbutoxy]-diphenylsilane
CID 21678644
(1R,2R)-2-[(1R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methylcyclohex-2-en-1-yl]-2-(2-methoxypropan-2-yloxy)-1-(6,6,8-trimethyl-1,4-dithiaspiro[4.5]dec-7-en-7-yl)ethanol
CID 10930553
tert-butyl-[(2R)-2-(methoxymethoxy)-2-[(8R,9S)-9-(methoxymethoxy)-7-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]ethoxy]-diphenylsilane
CID 11072028
(2R)-1-[2-[[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]methyl]-1,3-dithian-2-yl]-3-[(2R,3S,6R,8R,9S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-8-yl]propan-2-ol
CID 17747600
tert-butyl-[(2S,4R)-5-(2-deuterio-1,3-dithian-2-yl)-2-(ethoxymethoxy)-4-methoxypentoxy]-diphenylsilane
CID 56839247
(2S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithian-2-yl)-4-(ethoxymethoxy)pentan-2-ol
CID 56839679
(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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-[(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(2-methoxyethoxymethoxy)-3-methylbutyl]-1,3-dithian-2-yl]but-2-en-1-ol?
The IUPAC name of (E)-1-[2-[(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(2-methoxyethoxymethoxy)-3-methylbutyl]-1,3-dithian-2-yl]but-2-en-1-ol (CID 134936365) is (E)-1-[2-[(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(2-methoxyethoxymethoxy)-3-methylbutyl]-1,3-dithian-2-yl]but-2-en-1-ol.
What is the SMILES notation for (E)-1-[2-[(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(2-methoxyethoxymethoxy)-3-methylbutyl]-1,3-dithian-2-yl]but-2-en-1-ol?
The canonical SMILES for (E)-1-[2-[(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(2-methoxyethoxymethoxy)-3-methylbutyl]-1,3-dithian-2-yl]but-2-en-1-ol is C/C=C/C(O)C1(C[C@H](OCOCCOC)[C@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)SCCCS1.
What is the InChIKey of (E)-1-[2-[(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(2-methoxyethoxymethoxy)-3-methylbutyl]-1,3-dithian-2-yl]but-2-en-1-ol?
The InChIKey is RXIHTRQVGHVSAO-GAUIOGQUSA-N. The full InChI is InChI=1S/C33H50O5S2Si/c1-7-15-31(34)33(39-22-14-23-40-33)24-30(37-26-36-21-20-35-6)27(2)25-38-41(32(3,4)5,28-16-10-8-11-17-28)29-18-12-9-13-19-29/h7-13,15-19,27,30-31,34H,14,20-26H2,1-6H3/b15-7+/t27-,30+,31?/m1/s1.
What are the key properties of (E)-1-[2-[(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(2-methoxyethoxymethoxy)-3-methylbutyl]-1,3-dithian-2-yl]but-2-en-1-ol?
(E)-1-[2-[(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(2-methoxyethoxymethoxy)-3-methylbutyl]-1,3-dithian-2-yl]but-2-en-1-ol has a molecular weight of 618.98 g/mol, XLogP of 6.10, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-[(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(2-methoxyethoxymethoxy)-3-methylbutyl]-1,3-dithian-2-yl]but-2-en-1-ol is sourced from PubChem (CID 134936365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).