(2S,5S,6S)-6-[(2S,3R,4aS,6R,7S,8S,9S,9aR)-9-(benzenesulfonylmethyl)-7,8-dihydroxy-2-(2-oxopropyl)-3-phenylmethoxy-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-6-yl]-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-phenylmethoxyheptan-4-one

C47H66O11SSi — CID 11228300

About (2S,5S,6S)-6-[(2S,3R,4aS,6R,7S,8S,9S,9aR)-9-(benzenesulfonylmethyl)-7,8-dihydroxy-2-(2-oxopropyl)-3-phenylmethoxy-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-6-yl]-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-phenylmethoxyheptan-4-one

(2S,5S,6S)-6-[(2S,3R,4aS,6R,7S,8S,9S,9aR)-9-(benzenesulfonylmethyl)-7,8-dihydroxy-2-(2-oxopropyl)-3-phenylmethoxy-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-6-yl]-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-phenylmethoxyheptan-4-one (PubChem CID 11228300) has the molecular formula C47H66O11SSi and a molecular weight of 867.19 g/mol. Its IUPAC name is (2S,5S,6S)-6-[(2S,3R,4aS,6R,7S,8S,9S,9aR)-9-(benzenesulfonylmethyl)-7,8-dihydroxy-2-(2-oxopropyl)-3-phenylmethoxy-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-6-yl]-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-phenylmethoxyheptan-4-one.

Molecular Properties

• Compound Name: (2S,5S,6S)-6-[(2S,3R,4aS,6R,7S,8S,9S,9aR)-9-(benzenesulfonylmethyl)-7,8-dihydroxy-2-(2-oxopropyl)-3-phenylmethoxy-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-6-yl]-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-phenylmethoxyheptan-4-one
• PubChem CID: 11228300
• Molecular Formula: C47H66O11SSi
• Molecular Weight: 867.19 g/mol
• Exact Mass: 866.41
• IUPAC Name: (2S,5S,6S)-6-[(2S,3R,4aS,6R,7S,8S,9S,9aR)-9-(benzenesulfonylmethyl)-7,8-dihydroxy-2-(2-oxopropyl)-3-phenylmethoxy-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-6-yl]-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-phenylmethoxyheptan-4-one
• SMILES: CC(=O)C[C@@H]1O[C@@H]2[C@@H](CS(=O)(=O)c3ccccc3)[C@H](O)[C@H](O)[C@@H]([C@@H](C)[C@H](C)C(=O)C[C@@H](CO[Si](C)(C)C(C)(C)C)OCc3ccccc3)O[C@H]2C[C@H]1OCc1ccccc1
• InChI: InChI=1S/C47H66O11SSi/c1-31(48)24-41-40(55-28-35-20-14-10-15-21-35)26-42-46(57-41)38(30-59(52,53)37-22-16-11-17-23-37)43(50)44(51)45(58-42)33(3)32(2)39(49)25-36(29-56-60(7,8)47(4,5)6)54-27-34-18-12-9-13-19-34/h9-23,32-33,36,38,40-46,50-51H,24-30H2,1-8H3/t32-,33-,36-,38-,40+,41-,42-,43-,44-,45+,46+/m0/s1
• InChIKey: RWPSXAUFPRJXDU-SIFOQTFCSA-N
• XLogP: 7.13
• TPSA: 154.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.19
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5S,6S)-6-[(2S,3R,4aS,6R,7S,8S,9S,9aR)-9-(benzenesulfonylmethyl)-7,8-dihydroxy-2-(2-oxopropyl)-3-phenylmethoxy-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-6-yl]-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-phenylmethoxyheptan-4-one?

The IUPAC name of (2S,5S,6S)-6-[(2S,3R,4aS,6R,7S,8S,9S,9aR)-9-(benzenesulfonylmethyl)-7,8-dihydroxy-2-(2-oxopropyl)-3-phenylmethoxy-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-6-yl]-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-phenylmethoxyheptan-4-one (CID 11228300) is (2S,5S,6S)-6-[(2S,3R,4aS,6R,7S,8S,9S,9aR)-9-(benzenesulfonylmethyl)-7,8-dihydroxy-2-(2-oxopropyl)-3-phenylmethoxy-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-6-yl]-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-phenylmethoxyheptan-4-one.

What is the SMILES notation for (2S,5S,6S)-6-[(2S,3R,4aS,6R,7S,8S,9S,9aR)-9-(benzenesulfonylmethyl)-7,8-dihydroxy-2-(2-oxopropyl)-3-phenylmethoxy-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-6-yl]-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-phenylmethoxyheptan-4-one?

The canonical SMILES for (2S,5S,6S)-6-[(2S,3R,4aS,6R,7S,8S,9S,9aR)-9-(benzenesulfonylmethyl)-7,8-dihydroxy-2-(2-oxopropyl)-3-phenylmethoxy-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-6-yl]-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-phenylmethoxyheptan-4-one is CC(=O)C[C@@H]1O[C@@H]2[C@@H](CS(=O)(=O)c3ccccc3)[C@H](O)[C@H](O)[C@@H]([C@@H](C)[C@H](C)C(=O)C[C@@H](CO[Si](C)(C)C(C)(C)C)OCc3ccccc3)O[C@H]2C[C@H]1OCc1ccccc1.

What is the InChIKey of (2S,5S,6S)-6-[(2S,3R,4aS,6R,7S,8S,9S,9aR)-9-(benzenesulfonylmethyl)-7,8-dihydroxy-2-(2-oxopropyl)-3-phenylmethoxy-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-6-yl]-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-phenylmethoxyheptan-4-one?

The InChIKey is RWPSXAUFPRJXDU-SIFOQTFCSA-N. The full InChI is InChI=1S/C47H66O11SSi/c1-31(48)24-41-40(55-28-35-20-14-10-15-21-35)26-42-46(57-41)38(30-59(52,53)37-22-16-11-17-23-37)43(50)44(51)45(58-42)33(3)32(2)39(49)25-36(29-56-60(7,8)47(4,5)6)54-27-34-18-12-9-13-19-34/h9-23,32-33,36,38,40-46,50-51H,24-30H2,1-8H3/t32-,33-,36-,38-,40+,41-,42-,43-,44-,45+,46+/m0/s1.

What are the key properties of (2S,5S,6S)-6-[(2S,3R,4aS,6R,7S,8S,9S,9aR)-9-(benzenesulfonylmethyl)-7,8-dihydroxy-2-(2-oxopropyl)-3-phenylmethoxy-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-6-yl]-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-phenylmethoxyheptan-4-one?

(2S,5S,6S)-6-[(2S,3R,4aS,6R,7S,8S,9S,9aR)-9-(benzenesulfonylmethyl)-7,8-dihydroxy-2-(2-oxopropyl)-3-phenylmethoxy-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-6-yl]-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-phenylmethoxyheptan-4-one has a molecular weight of 867.19 g/mol, XLogP of 7.13, 19 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S,6S)-6-[(2S,3R,4aS,6R,7S,8S,9S,9aR)-9-(benzenesulfonylmethyl)-7,8-dihydroxy-2-(2-oxopropyl)-3-phenylmethoxy-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-6-yl]-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-phenylmethoxyheptan-4-one is sourced from PubChem (CID 11228300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).