3-[(2S,4R)-6-[[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyloxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propyl 2,2-dimethylpropanoate

C38H64O7SSi — CID 158802991

IUPAC3-[(2S,4R)-6-[[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyloxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propyl 2,2-dimethylpropanoate
SMILESC=C1C(C[C@@H]2O[C@H](C[C@H](C)CO[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]2CS(=O)(=O)c2ccccc2)O[C@@H](CCCOC(=O)C(C)(C)C)C[C@H]1C
InChIInChI=1S/C38H64O7SSi/c1-26(24-43-47(11,12)38(8,9)10)21-33-29(4)32(25-46(40,41)31-18-14-13-15-19-31)35(45-33)23-34-28(3)27(2)22-30(44-34)17-16-20-42-36(39)37(5,6)7/h13-15,18-19,26-27,29-30,32-35H,3,16-17,20-25H2,1-2,4-12H3/t26-,27+,29+,30-,32+,33+,34?,35-/m0/s1
InChIKeyCDIDSTZHORLGBX-WIGYNARZSA-N
MW693.08 g/mol
LogP8.64
Rot. Bonds14

About 3-[(2S,4R)-6-[[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyloxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propyl 2,2-dimethylpropanoate

3-[(2S,4R)-6-[[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyloxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propyl 2,2-dimethylpropanoate (PubChem CID 158802991) has the molecular formula C38H64O7SSi and a molecular weight of 693.08 g/mol. Its IUPAC name is 3-[(2S,4R)-6-[[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyloxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-[(2S,4R)-6-[[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyloxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propyl 2,2-dimethylpropanoate
PubChem CID158802991
Molecular FormulaC38H64O7SSi
Molecular Weight693.08 g/mol
Exact Mass692.41
IUPAC Name3-[(2S,4R)-6-[[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyloxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propyl 2,2-dimethylpropanoate
SMILESC=C1C(C[C@@H]2O[C@H](C[C@H](C)CO[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]2CS(=O)(=O)c2ccccc2)O[C@@H](CCCOC(=O)C(C)(C)C)C[C@H]1C
InChIInChI=1S/C38H64O7SSi/c1-26(24-43-47(11,12)38(8,9)10)21-33-29(4)32(25-46(40,41)31-18-14-13-15-19-31)35(45-33)23-34-28(3)27(2)22-30(44-34)17-16-20-42-36(39)37(5,6)7/h13-15,18-19,26-27,29-30,32-35H,3,16-17,20-25H2,1-2,4-12H3/t26-,27+,29+,30-,32+,33+,34?,35-/m0/s1
InChIKeyCDIDSTZHORLGBX-WIGYNARZSA-N
XLogP8.64
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.08
LogP ≤ 58.64
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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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,4R)-6-[[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyloxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propyl 2,2-dimethylpropanoate?
The IUPAC name of 3-[(2S,4R)-6-[[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyloxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propyl 2,2-dimethylpropanoate (CID 158802991) is 3-[(2S,4R)-6-[[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyloxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propyl 2,2-dimethylpropanoate.
What is the SMILES notation for 3-[(2S,4R)-6-[[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyloxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propyl 2,2-dimethylpropanoate?
The canonical SMILES for 3-[(2S,4R)-6-[[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyloxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propyl 2,2-dimethylpropanoate is C=C1C(C[C@@H]2O[C@H](C[C@H](C)CO[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]2CS(=O)(=O)c2ccccc2)O[C@@H](CCCOC(=O)C(C)(C)C)C[C@H]1C.
What is the InChIKey of 3-[(2S,4R)-6-[[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyloxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propyl 2,2-dimethylpropanoate?
The InChIKey is CDIDSTZHORLGBX-WIGYNARZSA-N. The full InChI is InChI=1S/C38H64O7SSi/c1-26(24-43-47(11,12)38(8,9)10)21-33-29(4)32(25-46(40,41)31-18-14-13-15-19-31)35(45-33)23-34-28(3)27(2)22-30(44-34)17-16-20-42-36(39)37(5,6)7/h13-15,18-19,26-27,29-30,32-35H,3,16-17,20-25H2,1-2,4-12H3/t26-,27+,29+,30-,32+,33+,34?,35-/m0/s1.
What are the key properties of 3-[(2S,4R)-6-[[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyloxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propyl 2,2-dimethylpropanoate?
3-[(2S,4R)-6-[[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyloxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propyl 2,2-dimethylpropanoate has a molecular weight of 693.08 g/mol, XLogP of 8.64, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,4R)-6-[[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyloxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propyl 2,2-dimethylpropanoate is sourced from PubChem (CID 158802991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).