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

C45H78O9SSi2 — CID 58991012

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

3-[(5S)-5-[2-[(2S,4R)-6-[[(3S,4R)-3-(benzenesulfonylmethyl)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol (PubChem CID 58991012) has the molecular formula C45H78O9SSi2 and a molecular weight of 851.35 g/mol. Its IUPAC name is 3-[(5S)-5-[2-[(2S,4R)-6-[[(3S,4R)-3-(benzenesulfonylmethyl)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol.

Molecular Properties

• Compound Name: 3-[(5S)-5-[2-[(2S,4R)-6-[[(3S,4R)-3-(benzenesulfonylmethyl)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol
• PubChem CID: 58991012
• Molecular Formula: C45H78O9SSi2
• Molecular Weight: 851.35 g/mol
• Exact Mass: 850.49
• IUPAC Name: 3-[(5S)-5-[2-[(2S,4R)-6-[[(3S,4R)-3-(benzenesulfonylmethyl)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol
• SMILES: C=C1C(CC2OC(C[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](OC)[C@H]2CS(=O)(=O)c2ccccc2)O[C@@H](CC[C@@H]2OC(CCCO)CC2=C)C[C@H]1C
• InChI: InChI=1S/C45H78O9SSi2/c1-31-25-35(22-23-39-32(2)26-34(51-39)19-18-24-46)52-40(33(31)3)28-41-38(30-55(47,48)37-20-16-15-17-21-37)43(49-10)42(53-41)27-36(54-57(13,14)45(7,8)9)29-50-56(11,12)44(4,5)6/h15-17,20-21,31,34-36,38-43,46H,2-3,18-19,22-30H2,1,4-14H3/t31-,34?,35+,36-,38+,39+,40?,41?,42?,43-/m1/s1
• InChIKey: PPPCYASYTNJMTF-PEUGTPJBSA-N
• XLogP: 9.67
• TPSA: 109.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.35
LogP ≤ 5	9.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(5S)-5-[2-[(2S,4R)-6-[[(3S,4R)-3-(benzenesulfonylmethyl)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol?

The IUPAC name of 3-[(5S)-5-[2-[(2S,4R)-6-[[(3S,4R)-3-(benzenesulfonylmethyl)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol (CID 58991012) is 3-[(5S)-5-[2-[(2S,4R)-6-[[(3S,4R)-3-(benzenesulfonylmethyl)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol.

What is the SMILES notation for 3-[(5S)-5-[2-[(2S,4R)-6-[[(3S,4R)-3-(benzenesulfonylmethyl)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol?

The canonical SMILES for 3-[(5S)-5-[2-[(2S,4R)-6-[[(3S,4R)-3-(benzenesulfonylmethyl)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol is C=C1C(CC2OC(C[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](OC)[C@H]2CS(=O)(=O)c2ccccc2)O[C@@H](CC[C@@H]2OC(CCCO)CC2=C)C[C@H]1C.

What is the InChIKey of 3-[(5S)-5-[2-[(2S,4R)-6-[[(3S,4R)-3-(benzenesulfonylmethyl)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol?

The InChIKey is PPPCYASYTNJMTF-PEUGTPJBSA-N. The full InChI is InChI=1S/C45H78O9SSi2/c1-31-25-35(22-23-39-32(2)26-34(51-39)19-18-24-46)52-40(33(31)3)28-41-38(30-55(47,48)37-20-16-15-17-21-37)43(49-10)42(53-41)27-36(54-57(13,14)45(7,8)9)29-50-56(11,12)44(4,5)6/h15-17,20-21,31,34-36,38-43,46H,2-3,18-19,22-30H2,1,4-14H3/t31-,34?,35+,36-,38+,39+,40?,41?,42?,43-/m1/s1.

What are the key properties of 3-[(5S)-5-[2-[(2S,4R)-6-[[(3S,4R)-3-(benzenesulfonylmethyl)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol?

3-[(5S)-5-[2-[(2S,4R)-6-[[(3S,4R)-3-(benzenesulfonylmethyl)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol has a molecular weight of 851.35 g/mol, XLogP of 9.67, 19 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5S)-5-[2-[(2S,4R)-6-[[(3S,4R)-3-(benzenesulfonylmethyl)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol is sourced from PubChem (CID 58991012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).