(3S)-3-[(3S)-5-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-3-triethylsilyloxyoxolan-2-yl]butanoic acid

C30H64O6Si3 — CID 174137124

IUPAC(3S)-3-[(3S)-5-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-3-triethylsilyloxyoxolan-2-yl]butanoic acid
SMILESCC[Si](CC)(CC)O[C@H]1CC(CCC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC1[C@@H](C)CC(=O)O
InChIInChI=1S/C30H64O6Si3/c1-15-39(16-2,17-3)36-26-21-24(34-28(26)23(4)20-27(31)32)18-19-25(35-38(13,14)30(8,9)10)22-33-37(11,12)29(5,6)7/h23-26,28H,15-22H2,1-14H3,(H,31,32)/t23-,24?,25?,26-,28?/m0/s1
InChIKeyHRZXGVBBCMEIRZ-CZBZOKGESA-N
MW605.09 g/mol
LogP8.84
Rot. Bonds16

About (3S)-3-[(3S)-5-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-3-triethylsilyloxyoxolan-2-yl]butanoic acid

(3S)-3-[(3S)-5-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-3-triethylsilyloxyoxolan-2-yl]butanoic acid (PubChem CID 174137124) has the molecular formula C30H64O6Si3 and a molecular weight of 605.09 g/mol. Its IUPAC name is (3S)-3-[(3S)-5-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-3-triethylsilyloxyoxolan-2-yl]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[(3S)-5-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-3-triethylsilyloxyoxolan-2-yl]butanoic acid
PubChem CID174137124
Molecular FormulaC30H64O6Si3
Molecular Weight605.09 g/mol
Exact Mass604.40
IUPAC Name(3S)-3-[(3S)-5-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-3-triethylsilyloxyoxolan-2-yl]butanoic acid
SMILESCC[Si](CC)(CC)O[C@H]1CC(CCC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC1[C@@H](C)CC(=O)O
InChIInChI=1S/C30H64O6Si3/c1-15-39(16-2,17-3)36-26-21-24(34-28(26)23(4)20-27(31)32)18-19-25(35-38(13,14)30(8,9)10)22-33-37(11,12)29(5,6)7/h23-26,28H,15-22H2,1-14H3,(H,31,32)/t23-,24?,25?,26-,28?/m0/s1
InChIKeyHRZXGVBBCMEIRZ-CZBZOKGESA-N
XLogP8.84
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.09
LogP ≤ 58.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3S)-5-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-3-triethylsilyloxyoxolan-2-yl]butanoic acid?
The IUPAC name of (3S)-3-[(3S)-5-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-3-triethylsilyloxyoxolan-2-yl]butanoic acid (CID 174137124) is (3S)-3-[(3S)-5-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-3-triethylsilyloxyoxolan-2-yl]butanoic acid.
What is the SMILES notation for (3S)-3-[(3S)-5-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-3-triethylsilyloxyoxolan-2-yl]butanoic acid?
The canonical SMILES for (3S)-3-[(3S)-5-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-3-triethylsilyloxyoxolan-2-yl]butanoic acid is CC[Si](CC)(CC)O[C@H]1CC(CCC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC1[C@@H](C)CC(=O)O.
What is the InChIKey of (3S)-3-[(3S)-5-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-3-triethylsilyloxyoxolan-2-yl]butanoic acid?
The InChIKey is HRZXGVBBCMEIRZ-CZBZOKGESA-N. The full InChI is InChI=1S/C30H64O6Si3/c1-15-39(16-2,17-3)36-26-21-24(34-28(26)23(4)20-27(31)32)18-19-25(35-38(13,14)30(8,9)10)22-33-37(11,12)29(5,6)7/h23-26,28H,15-22H2,1-14H3,(H,31,32)/t23-,24?,25?,26-,28?/m0/s1.
What are the key properties of (3S)-3-[(3S)-5-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-3-triethylsilyloxyoxolan-2-yl]butanoic acid?
(3S)-3-[(3S)-5-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-3-triethylsilyloxyoxolan-2-yl]butanoic acid has a molecular weight of 605.09 g/mol, XLogP of 8.84, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3S)-5-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-3-triethylsilyloxyoxolan-2-yl]butanoic acid is sourced from PubChem (CID 174137124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).