(4S,6R)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-6-[(S)-1,3-dithian-2-yl(phenylmethoxy)methyl]-2,2-dimethyl-1,3-dioxan-5-one

C28H46O7S2Si — CID 135021357

About (4S,6R)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-6-[(S)-1,3-dithian-2-yl(phenylmethoxy)methyl]-2,2-dimethyl-1,3-dioxan-5-one

(4S,6R)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-6-[(S)-1,3-dithian-2-yl(phenylmethoxy)methyl]-2,2-dimethyl-1,3-dioxan-5-one (PubChem CID 135021357) has the molecular formula C28H46O7S2Si and a molecular weight of 586.89 g/mol. Its IUPAC name is (4S,6R)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-6-[(S)-1,3-dithian-2-yl(phenylmethoxy)methyl]-2,2-dimethyl-1,3-dioxan-5-one.

Molecular Properties

• Compound Name: (4S,6R)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-6-[(S)-1,3-dithian-2-yl(phenylmethoxy)methyl]-2,2-dimethyl-1,3-dioxan-5-one
• PubChem CID: 135021357
• Molecular Formula: C28H46O7S2Si
• Molecular Weight: 586.89 g/mol
• Exact Mass: 586.25
• IUPAC Name: (4S,6R)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-6-[(S)-1,3-dithian-2-yl(phenylmethoxy)methyl]-2,2-dimethyl-1,3-dioxan-5-one
• SMILES: COC(OC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]([C@H](OCc2ccccc2)C2SCCCS2)C1=O
• InChI: InChI=1S/C28H46O7S2Si/c1-27(2,3)38(8,9)35-23(25(30-6)31-7)21-20(29)22(34-28(4,5)33-21)24(26-36-16-13-17-37-26)32-18-19-14-11-10-12-15-19/h10-12,14-15,21-26H,13,16-18H2,1-9H3/t21-,22+,23-,24+/m1/s1
• InChIKey: VGMUCNSXKSRZKO-QPXUXIHVSA-N
• XLogP: 5.87
• TPSA: 72.45 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.89
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,6R)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-6-[(S)-1,3-dithian-2-yl(phenylmethoxy)methyl]-2,2-dimethyl-1,3-dioxan-5-one?

The IUPAC name of (4S,6R)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-6-[(S)-1,3-dithian-2-yl(phenylmethoxy)methyl]-2,2-dimethyl-1,3-dioxan-5-one (CID 135021357) is (4S,6R)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-6-[(S)-1,3-dithian-2-yl(phenylmethoxy)methyl]-2,2-dimethyl-1,3-dioxan-5-one.

What is the SMILES notation for (4S,6R)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-6-[(S)-1,3-dithian-2-yl(phenylmethoxy)methyl]-2,2-dimethyl-1,3-dioxan-5-one?

The canonical SMILES for (4S,6R)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-6-[(S)-1,3-dithian-2-yl(phenylmethoxy)methyl]-2,2-dimethyl-1,3-dioxan-5-one is COC(OC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]([C@H](OCc2ccccc2)C2SCCCS2)C1=O.

What is the InChIKey of (4S,6R)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-6-[(S)-1,3-dithian-2-yl(phenylmethoxy)methyl]-2,2-dimethyl-1,3-dioxan-5-one?

The InChIKey is VGMUCNSXKSRZKO-QPXUXIHVSA-N. The full InChI is InChI=1S/C28H46O7S2Si/c1-27(2,3)38(8,9)35-23(25(30-6)31-7)21-20(29)22(34-28(4,5)33-21)24(26-36-16-13-17-37-26)32-18-19-14-11-10-12-15-19/h10-12,14-15,21-26H,13,16-18H2,1-9H3/t21-,22+,23-,24+/m1/s1.

What are the key properties of (4S,6R)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-6-[(S)-1,3-dithian-2-yl(phenylmethoxy)methyl]-2,2-dimethyl-1,3-dioxan-5-one?

(4S,6R)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-6-[(S)-1,3-dithian-2-yl(phenylmethoxy)methyl]-2,2-dimethyl-1,3-dioxan-5-one has a molecular weight of 586.89 g/mol, XLogP of 5.87, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6R)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-6-[(S)-1,3-dithian-2-yl(phenylmethoxy)methyl]-2,2-dimethyl-1,3-dioxan-5-one is sourced from PubChem (CID 135021357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).