(2S)-1-[(2S,3aS,6S)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-6-yl]-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-ol

C28H59NO4Si2 — CID 11145851

IUPAC(2S)-1-[(2S,3aS,6S)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-6-yl]-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-ol
SMILESCC(C)(C)[Si](C)(C)OCCCC[C@H](O)C[C@@H]1CC[C@H]2C[C@H](CCCCO[Si](C)(C)C(C)(C)C)ON12
InChIInChI=1S/C28H59NO4Si2/c1-27(2,3)34(7,8)31-19-13-11-15-25(30)21-23-17-18-24-22-26(33-29(23)24)16-12-14-20-32-35(9,10)28(4,5)6/h23-26,30H,11-22H2,1-10H3/t23-,24-,25-,26-/m0/s1
InChIKeyBBHXELQOCAXITR-CQJMVLFOSA-N
MW529.96 g/mol
LogP7.66
Rot. Bonds14

About (2S)-1-[(2S,3aS,6S)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-6-yl]-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-ol

(2S)-1-[(2S,3aS,6S)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-6-yl]-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-ol (PubChem CID 11145851) has the molecular formula C28H59NO4Si2 and a molecular weight of 529.96 g/mol. Its IUPAC name is (2S)-1-[(2S,3aS,6S)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-6-yl]-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2S,3aS,6S)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-6-yl]-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-ol
PubChem CID11145851
Molecular FormulaC28H59NO4Si2
Molecular Weight529.96 g/mol
Exact Mass529.40
IUPAC Name(2S)-1-[(2S,3aS,6S)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-6-yl]-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-ol
SMILESCC(C)(C)[Si](C)(C)OCCCC[C@H](O)C[C@@H]1CC[C@H]2C[C@H](CCCCO[Si](C)(C)C(C)(C)C)ON12
InChIInChI=1S/C28H59NO4Si2/c1-27(2,3)34(7,8)31-19-13-11-15-25(30)21-23-17-18-24-22-26(33-29(23)24)16-12-14-20-32-35(9,10)28(4,5)6/h23-26,30H,11-22H2,1-10H3/t23-,24-,25-,26-/m0/s1
InChIKeyBBHXELQOCAXITR-CQJMVLFOSA-N
XLogP7.66
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.96
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-1-[(2S,3aS,6S)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-6-yl]-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,3aS,6S)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-6-yl]-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-ol?
The IUPAC name of (2S)-1-[(2S,3aS,6S)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-6-yl]-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-ol (CID 11145851) is (2S)-1-[(2S,3aS,6S)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-6-yl]-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-ol.
What is the SMILES notation for (2S)-1-[(2S,3aS,6S)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-6-yl]-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-ol?
The canonical SMILES for (2S)-1-[(2S,3aS,6S)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-6-yl]-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-ol is CC(C)(C)[Si](C)(C)OCCCC[C@H](O)C[C@@H]1CC[C@H]2C[C@H](CCCCO[Si](C)(C)C(C)(C)C)ON12.
What is the InChIKey of (2S)-1-[(2S,3aS,6S)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-6-yl]-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-ol?
The InChIKey is BBHXELQOCAXITR-CQJMVLFOSA-N. The full InChI is InChI=1S/C28H59NO4Si2/c1-27(2,3)34(7,8)31-19-13-11-15-25(30)21-23-17-18-24-22-26(33-29(23)24)16-12-14-20-32-35(9,10)28(4,5)6/h23-26,30H,11-22H2,1-10H3/t23-,24-,25-,26-/m0/s1.
What are the key properties of (2S)-1-[(2S,3aS,6S)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-6-yl]-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-ol?
(2S)-1-[(2S,3aS,6S)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-6-yl]-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-ol has a molecular weight of 529.96 g/mol, XLogP of 7.66, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,3aS,6S)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-6-yl]-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-ol is sourced from PubChem (CID 11145851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).