(3R,4R,6S,7R,8aR)-3-[(1R)-1-[(2R,5S)-5-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypentyl]oxolan-2-yl]ethyl]-4,6-dimethyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1λ6-benzoxathiin-7-ol

C27H50O6SSi — CID 11455373

About (3R,4R,6S,7R,8aR)-3-[(1R)-1-[(2R,5S)-5-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypentyl]oxolan-2-yl]ethyl]-4,6-dimethyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1λ6-benzoxathiin-7-ol

(3R,4R,6S,7R,8aR)-3-[(1R)-1-[(2R,5S)-5-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypentyl]oxolan-2-yl]ethyl]-4,6-dimethyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1λ6-benzoxathiin-7-ol (PubChem CID 11455373) has the molecular formula C27H50O6SSi and a molecular weight of 530.84 g/mol. Its IUPAC name is (3R,4R,6S,7R,8aR)-3-[(1R)-1-[(2R,5S)-5-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypentyl]oxolan-2-yl]ethyl]-4,6-dimethyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1λ6-benzoxathiin-7-ol.

Molecular Properties

• Compound Name: (3R,4R,6S,7R,8aR)-3-[(1R)-1-[(2R,5S)-5-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypentyl]oxolan-2-yl]ethyl]-4,6-dimethyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1λ6-benzoxathiin-7-ol
• PubChem CID: 11455373
• Molecular Formula: C27H50O6SSi
• Molecular Weight: 530.84 g/mol
• Exact Mass: 530.31
• IUPAC Name: (3R,4R,6S,7R,8aR)-3-[(1R)-1-[(2R,5S)-5-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypentyl]oxolan-2-yl]ethyl]-4,6-dimethyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1λ6-benzoxathiin-7-ol
• SMILES: CCC[C@@H](C[C@@H]1CC[C@H]([C@@H](C)[C@@H]2OS(=O)(=O)[C@@H]3C[C@@H](O)[C@@H](C)C=C3[C@H]2C)O1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C27H50O6SSi/c1-10-11-21(33-35(8,9)27(5,6)7)15-20-12-13-24(31-20)19(4)26-18(3)22-14-17(2)23(28)16-25(22)34(29,30)32-26/h14,17-21,23-26,28H,10-13,15-16H2,1-9H3/t17-,18+,19+,20-,21-,23+,24+,25+,26+/m0/s1
• InChIKey: IDACMKCZYVSXJH-DYRYZNJYSA-N
• XLogP: 5.81
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.84
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4R,6S,7R,8aR)-3-[(1R)-1-[(2R,5S)-5-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypentyl]oxolan-2-yl]ethyl]-4,6-dimethyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1λ6-benzoxathiin-7-ol?

The IUPAC name of (3R,4R,6S,7R,8aR)-3-[(1R)-1-[(2R,5S)-5-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypentyl]oxolan-2-yl]ethyl]-4,6-dimethyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1λ6-benzoxathiin-7-ol (CID 11455373) is (3R,4R,6S,7R,8aR)-3-[(1R)-1-[(2R,5S)-5-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypentyl]oxolan-2-yl]ethyl]-4,6-dimethyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1λ6-benzoxathiin-7-ol.

What is the SMILES notation for (3R,4R,6S,7R,8aR)-3-[(1R)-1-[(2R,5S)-5-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypentyl]oxolan-2-yl]ethyl]-4,6-dimethyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1λ6-benzoxathiin-7-ol?

The canonical SMILES for (3R,4R,6S,7R,8aR)-3-[(1R)-1-[(2R,5S)-5-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypentyl]oxolan-2-yl]ethyl]-4,6-dimethyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1λ6-benzoxathiin-7-ol is CCC[C@@H](C[C@@H]1CC[C@H]([C@@H](C)[C@@H]2OS(=O)(=O)[C@@H]3C[C@@H](O)[C@@H](C)C=C3[C@H]2C)O1)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (3R,4R,6S,7R,8aR)-3-[(1R)-1-[(2R,5S)-5-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypentyl]oxolan-2-yl]ethyl]-4,6-dimethyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1λ6-benzoxathiin-7-ol?

The InChIKey is IDACMKCZYVSXJH-DYRYZNJYSA-N. The full InChI is InChI=1S/C27H50O6SSi/c1-10-11-21(33-35(8,9)27(5,6)7)15-20-12-13-24(31-20)19(4)26-18(3)22-14-17(2)23(28)16-25(22)34(29,30)32-26/h14,17-21,23-26,28H,10-13,15-16H2,1-9H3/t17-,18+,19+,20-,21-,23+,24+,25+,26+/m0/s1.

What are the key properties of (3R,4R,6S,7R,8aR)-3-[(1R)-1-[(2R,5S)-5-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypentyl]oxolan-2-yl]ethyl]-4,6-dimethyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1λ6-benzoxathiin-7-ol?

(3R,4R,6S,7R,8aR)-3-[(1R)-1-[(2R,5S)-5-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypentyl]oxolan-2-yl]ethyl]-4,6-dimethyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1λ6-benzoxathiin-7-ol has a molecular weight of 530.84 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,6S,7R,8aR)-3-[(1R)-1-[(2R,5S)-5-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypentyl]oxolan-2-yl]ethyl]-4,6-dimethyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1λ6-benzoxathiin-7-ol is sourced from PubChem (CID 11455373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).