(2S,4S)-1,5-bis[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-1,3-dithian-2-yl]pentane-2,4-diol

C45H76O6S4Si2 — CID 10898251

About (2S,4S)-1,5-bis[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-1,3-dithian-2-yl]pentane-2,4-diol

(2S,4S)-1,5-bis[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-1,3-dithian-2-yl]pentane-2,4-diol (PubChem CID 10898251) has the molecular formula C45H76O6S4Si2 and a molecular weight of 897.54 g/mol. Its IUPAC name is (2S,4S)-1,5-bis[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-1,3-dithian-2-yl]pentane-2,4-diol.

Molecular Properties

• Compound Name: (2S,4S)-1,5-bis[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-1,3-dithian-2-yl]pentane-2,4-diol
• PubChem CID: 10898251
• Molecular Formula: C45H76O6S4Si2
• Molecular Weight: 897.54 g/mol
• Exact Mass: 896.41
• IUPAC Name: (2S,4S)-1,5-bis[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-1,3-dithian-2-yl]pentane-2,4-diol
• SMILES: CC(C)(C)[Si](C)(C)O[C@@H](COCc1ccccc1)CC1(C[C@@H](O)C[C@H](O)CC2(C[C@H](COCc3ccccc3)O[Si](C)(C)C(C)(C)C)SCCCS2)SCCCS1
• InChI: InChI=1S/C45H76O6S4Si2/c1-42(2,3)56(7,8)50-40(34-48-32-36-19-13-11-14-20-36)30-44(52-23-17-24-53-44)28-38(46)27-39(47)29-45(54-25-18-26-55-45)31-41(51-57(9,10)43(4,5)6)35-49-33-37-21-15-12-16-22-37/h11-16,19-22,38-41,46-47H,17-18,23-35H2,1-10H3/t38-,39-,40+,41+/m0/s1
• InChIKey: OMNBCNOWLGWIRO-LETRWZBTSA-N
• XLogP: 12.01
• TPSA: 77.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.54
LogP ≤ 5	12.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1,5-bis[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-1,3-dithian-2-yl]pentane-2,4-diol?

The IUPAC name of (2S,4S)-1,5-bis[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-1,3-dithian-2-yl]pentane-2,4-diol (CID 10898251) is (2S,4S)-1,5-bis[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-1,3-dithian-2-yl]pentane-2,4-diol.

What is the SMILES notation for (2S,4S)-1,5-bis[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-1,3-dithian-2-yl]pentane-2,4-diol?

The canonical SMILES for (2S,4S)-1,5-bis[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-1,3-dithian-2-yl]pentane-2,4-diol is CC(C)(C)[Si](C)(C)O[C@@H](COCc1ccccc1)CC1(C[C@@H](O)C[C@H](O)CC2(C[C@H](COCc3ccccc3)O[Si](C)(C)C(C)(C)C)SCCCS2)SCCCS1.

What is the InChIKey of (2S,4S)-1,5-bis[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-1,3-dithian-2-yl]pentane-2,4-diol?

The InChIKey is OMNBCNOWLGWIRO-LETRWZBTSA-N. The full InChI is InChI=1S/C45H76O6S4Si2/c1-42(2,3)56(7,8)50-40(34-48-32-36-19-13-11-14-20-36)30-44(52-23-17-24-53-44)28-38(46)27-39(47)29-45(54-25-18-26-55-45)31-41(51-57(9,10)43(4,5)6)35-49-33-37-21-15-12-16-22-37/h11-16,19-22,38-41,46-47H,17-18,23-35H2,1-10H3/t38-,39-,40+,41+/m0/s1.

What are the key properties of (2S,4S)-1,5-bis[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-1,3-dithian-2-yl]pentane-2,4-diol?

(2S,4S)-1,5-bis[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-1,3-dithian-2-yl]pentane-2,4-diol has a molecular weight of 897.54 g/mol, XLogP of 12.01, 22 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1,5-bis[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-1,3-dithian-2-yl]pentane-2,4-diol is sourced from PubChem (CID 10898251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).