(2S,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-methoxyoxan-3-one

C32H58O7SSi2 — CID 11296674

About (2S,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-methoxyoxan-3-one

(2S,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-methoxyoxan-3-one (PubChem CID 11296674) has the molecular formula C32H58O7SSi2 and a molecular weight of 643.05 g/mol. Its IUPAC name is (2S,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-methoxyoxan-3-one.

Molecular Properties

• Compound Name: (2S,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-methoxyoxan-3-one
• PubChem CID: 11296674
• Molecular Formula: C32H58O7SSi2
• Molecular Weight: 643.05 g/mol
• Exact Mass: 642.34
• IUPAC Name: (2S,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-methoxyoxan-3-one
• SMILES: CO[C@@]1(C(C)(C)CS(=O)(=O)c2ccccc2)O[C@H](C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)CCC1=O
• InChI: InChI=1S/C32H58O7SSi2/c1-24(38-41(11,12)29(2,3)4)27(39-42(13,14)30(5,6)7)22-25-20-21-28(33)32(36-10,37-25)31(8,9)23-40(34,35)26-18-16-15-17-19-26/h15-19,24-25,27H,20-23H2,1-14H3/t24-,25+,27-,32-/m1/s1
• InChIKey: INRAKLBYCFXHGF-HGSZRXBLSA-N
• XLogP: 7.77
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.05
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-methoxyoxan-3-one?

The IUPAC name of (2S,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-methoxyoxan-3-one (CID 11296674) is (2S,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-methoxyoxan-3-one.

What is the SMILES notation for (2S,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-methoxyoxan-3-one?

The canonical SMILES for (2S,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-methoxyoxan-3-one is CO[C@@]1(C(C)(C)CS(=O)(=O)c2ccccc2)O[C@H](C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)CCC1=O.

What is the InChIKey of (2S,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-methoxyoxan-3-one?

The InChIKey is INRAKLBYCFXHGF-HGSZRXBLSA-N. The full InChI is InChI=1S/C32H58O7SSi2/c1-24(38-41(11,12)29(2,3)4)27(39-42(13,14)30(5,6)7)22-25-20-21-28(33)32(36-10,37-25)31(8,9)23-40(34,35)26-18-16-15-17-19-26/h15-19,24-25,27H,20-23H2,1-14H3/t24-,25+,27-,32-/m1/s1.

What are the key properties of (2S,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-methoxyoxan-3-one?

(2S,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-methoxyoxan-3-one has a molecular weight of 643.05 g/mol, XLogP of 7.77, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-methoxyoxan-3-one is sourced from PubChem (CID 11296674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).