3-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propan-1-ol

C38H68O8SSi2 — CID 131749873

IUPAC3-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propan-1-ol
SMILESC=C1[C@H](C)C[C@H](CCCO)O[C@@H]1C[C@@H]1O[C@H](C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](OC)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C38H68O8SSi2/c1-27-22-29(18-17-21-39)44-33(28(27)2)24-34-32(26-47(40,41)31-19-15-14-16-20-31)36(42-9)35(45-34)23-30(46-49(12,13)38(6,7)8)25-43-48(10,11)37(3,4)5/h14-16,19-20,27,29-30,32-36,39H,2,17-18,21-26H2,1,3-13H3/t27-,29+,30+,32+,33-,34+,35-,36-/m1/s1
InChIKeyKPCKMYJEIRVTNA-JSITZLEUSA-N
MW741.19 g/mol
LogP8.17
Rot. Bonds16

About 3-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propan-1-ol

3-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propan-1-ol (PubChem CID 131749873) has the molecular formula C38H68O8SSi2 and a molecular weight of 741.19 g/mol. Its IUPAC name is 3-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propan-1-ol
PubChem CID131749873
Molecular FormulaC38H68O8SSi2
Molecular Weight741.19 g/mol
Exact Mass740.42
IUPAC Name3-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propan-1-ol
SMILESC=C1[C@H](C)C[C@H](CCCO)O[C@@H]1C[C@@H]1O[C@H](C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](OC)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C38H68O8SSi2/c1-27-22-29(18-17-21-39)44-33(28(27)2)24-34-32(26-47(40,41)31-19-15-14-16-20-31)36(42-9)35(45-34)23-30(46-49(12,13)38(6,7)8)25-43-48(10,11)37(3,4)5/h14-16,19-20,27,29-30,32-36,39H,2,17-18,21-26H2,1,3-13H3/t27-,29+,30+,32+,33-,34+,35-,36-/m1/s1
InChIKeyKPCKMYJEIRVTNA-JSITZLEUSA-N
XLogP8.17
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.19
LogP ≤ 58.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propan-1-ol?
The IUPAC name of 3-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propan-1-ol (CID 131749873) is 3-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propan-1-ol.
What is the SMILES notation for 3-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propan-1-ol?
The canonical SMILES for 3-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propan-1-ol is C=C1[C@H](C)C[C@H](CCCO)O[C@@H]1C[C@@H]1O[C@H](C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](OC)[C@H]1CS(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propan-1-ol?
The InChIKey is KPCKMYJEIRVTNA-JSITZLEUSA-N. The full InChI is InChI=1S/C38H68O8SSi2/c1-27-22-29(18-17-21-39)44-33(28(27)2)24-34-32(26-47(40,41)31-19-15-14-16-20-31)36(42-9)35(45-34)23-30(46-49(12,13)38(6,7)8)25-43-48(10,11)37(3,4)5/h14-16,19-20,27,29-30,32-36,39H,2,17-18,21-26H2,1,3-13H3/t27-,29+,30+,32+,33-,34+,35-,36-/m1/s1.
What are the key properties of 3-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propan-1-ol?
3-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propan-1-ol has a molecular weight of 741.19 g/mol, XLogP of 8.17, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propan-1-ol is sourced from PubChem (CID 131749873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).