(5R)-5-[(2S,5S)-5-[(2R,5R)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]thiolan-2-yl]thiolan-2-yl]oxolan-2-one

C26H50O4S2Si2 — CID 10530639

IUPAC(5R)-5-[(2S,5S)-5-[(2R,5R)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]thiolan-2-yl]thiolan-2-yl]oxolan-2-one
SMILESCC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]([C@@H]2CC[C@@H]([C@H]3CCC(=O)O3)S2)S1
InChIInChI=1S/C26H50O4S2Si2/c1-25(2,3)33(7,8)28-17-19(30-34(9,10)26(4,5)6)21-13-15-23(32-21)22-14-12-20(31-22)18-11-16-24(27)29-18/h18-23H,11-17H2,1-10H3/t18-,19-,20+,21-,22+,23-/m1/s1
InChIKeyLIWHQMUXNKJUHH-IROFBDHCSA-N
MW546.99 g/mol
LogP7.63
Rot. Bonds8

About (5R)-5-[(2S,5S)-5-[(2R,5R)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]thiolan-2-yl]thiolan-2-yl]oxolan-2-one

(5R)-5-[(2S,5S)-5-[(2R,5R)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]thiolan-2-yl]thiolan-2-yl]oxolan-2-one (PubChem CID 10530639) has the molecular formula C26H50O4S2Si2 and a molecular weight of 546.99 g/mol. Its IUPAC name is (5R)-5-[(2S,5S)-5-[(2R,5R)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]thiolan-2-yl]thiolan-2-yl]oxolan-2-one.

Molecular Properties

Compound Name(5R)-5-[(2S,5S)-5-[(2R,5R)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]thiolan-2-yl]thiolan-2-yl]oxolan-2-one
PubChem CID10530639
Molecular FormulaC26H50O4S2Si2
Molecular Weight546.99 g/mol
Exact Mass546.27
IUPAC Name(5R)-5-[(2S,5S)-5-[(2R,5R)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]thiolan-2-yl]thiolan-2-yl]oxolan-2-one
SMILESCC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]([C@@H]2CC[C@@H]([C@H]3CCC(=O)O3)S2)S1
InChIInChI=1S/C26H50O4S2Si2/c1-25(2,3)33(7,8)28-17-19(30-34(9,10)26(4,5)6)21-13-15-23(32-21)22-14-12-20(31-22)18-11-16-24(27)29-18/h18-23H,11-17H2,1-10H3/t18-,19-,20+,21-,22+,23-/m1/s1
InChIKeyLIWHQMUXNKJUHH-IROFBDHCSA-N
XLogP7.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.99
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (5R)-5-[(2S,5S)-5-[(2R,5R)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]thiolan-2-yl]thiolan-2-yl]oxolan-2-one?
The IUPAC name of (5R)-5-[(2S,5S)-5-[(2R,5R)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]thiolan-2-yl]thiolan-2-yl]oxolan-2-one (CID 10530639) is (5R)-5-[(2S,5S)-5-[(2R,5R)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]thiolan-2-yl]thiolan-2-yl]oxolan-2-one.
What is the SMILES notation for (5R)-5-[(2S,5S)-5-[(2R,5R)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]thiolan-2-yl]thiolan-2-yl]oxolan-2-one?
The canonical SMILES for (5R)-5-[(2S,5S)-5-[(2R,5R)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]thiolan-2-yl]thiolan-2-yl]oxolan-2-one is CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]([C@@H]2CC[C@@H]([C@H]3CCC(=O)O3)S2)S1.
What is the InChIKey of (5R)-5-[(2S,5S)-5-[(2R,5R)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]thiolan-2-yl]thiolan-2-yl]oxolan-2-one?
The InChIKey is LIWHQMUXNKJUHH-IROFBDHCSA-N. The full InChI is InChI=1S/C26H50O4S2Si2/c1-25(2,3)33(7,8)28-17-19(30-34(9,10)26(4,5)6)21-13-15-23(32-21)22-14-12-20(31-22)18-11-16-24(27)29-18/h18-23H,11-17H2,1-10H3/t18-,19-,20+,21-,22+,23-/m1/s1.
What are the key properties of (5R)-5-[(2S,5S)-5-[(2R,5R)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]thiolan-2-yl]thiolan-2-yl]oxolan-2-one?
(5R)-5-[(2S,5S)-5-[(2R,5R)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]thiolan-2-yl]thiolan-2-yl]oxolan-2-one has a molecular weight of 546.99 g/mol, XLogP of 7.63, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(2S,5S)-5-[(2R,5R)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]thiolan-2-yl]thiolan-2-yl]oxolan-2-one is sourced from PubChem (CID 10530639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).