(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(2R,4S,6S)-2,4,6,7-tetrakis[[tert-butyl(dimethyl)silyl]oxy]heptyl]-1,3-dithian-2-yl]pentanal

C46H100O6S2Si5 — CID 53253964

IUPAC(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(2R,4S,6S)-2,4,6,7-tetrakis[[tert-butyl(dimethyl)silyl]oxy]heptyl]-1,3-dithian-2-yl]pentanal
SMILESC[C@H]([C@H](CC=O)O[Si](C)(C)C(C)(C)C)C1(C[C@@H](C[C@@H](C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)SCCCS1
InChIInChI=1S/C46H100O6S2Si5/c1-36(40(28-29-47)52-59(25,26)45(14,15)16)46(53-30-27-31-54-46)34-38(50-57(21,22)43(8,9)10)32-37(49-56(19,20)42(5,6)7)33-39(51-58(23,24)44(11,12)13)35-48-55(17,18)41(2,3)4/h29,36-40H,27-28,30-35H2,1-26H3/t36-,37+,38-,39+,40+/m1/s1
InChIKeyKGLDCRXLZXREAT-CSISHVCHSA-N
MW953.86 g/mol
LogP15.53
Rot. Bonds21

About (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(2R,4S,6S)-2,4,6,7-tetrakis[[tert-butyl(dimethyl)silyl]oxy]heptyl]-1,3-dithian-2-yl]pentanal

(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(2R,4S,6S)-2,4,6,7-tetrakis[[tert-butyl(dimethyl)silyl]oxy]heptyl]-1,3-dithian-2-yl]pentanal (PubChem CID 53253964) has the molecular formula C46H100O6S2Si5 and a molecular weight of 953.86 g/mol. Its IUPAC name is (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(2R,4S,6S)-2,4,6,7-tetrakis[[tert-butyl(dimethyl)silyl]oxy]heptyl]-1,3-dithian-2-yl]pentanal.

Molecular Properties

Compound Name(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(2R,4S,6S)-2,4,6,7-tetrakis[[tert-butyl(dimethyl)silyl]oxy]heptyl]-1,3-dithian-2-yl]pentanal
PubChem CID53253964
Molecular FormulaC46H100O6S2Si5
Molecular Weight953.86 g/mol
Exact Mass952.58
IUPAC Name(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(2R,4S,6S)-2,4,6,7-tetrakis[[tert-butyl(dimethyl)silyl]oxy]heptyl]-1,3-dithian-2-yl]pentanal
SMILESC[C@H]([C@H](CC=O)O[Si](C)(C)C(C)(C)C)C1(C[C@@H](C[C@@H](C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)SCCCS1
InChIInChI=1S/C46H100O6S2Si5/c1-36(40(28-29-47)52-59(25,26)45(14,15)16)46(53-30-27-31-54-46)34-38(50-57(21,22)43(8,9)10)32-37(49-56(19,20)42(5,6)7)33-39(51-58(23,24)44(11,12)13)35-48-55(17,18)41(2,3)4/h29,36-40H,27-28,30-35H2,1-26H3/t36-,37+,38-,39+,40+/m1/s1
InChIKeyKGLDCRXLZXREAT-CSISHVCHSA-N
XLogP15.53
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.86
LogP ≤ 515.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(2R,4S,6S)-2,4,6,7-tetrakis[[tert-butyl(dimethyl)silyl]oxy]heptyl]-1,3-dithian-2-yl]pentanal?
The IUPAC name of (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(2R,4S,6S)-2,4,6,7-tetrakis[[tert-butyl(dimethyl)silyl]oxy]heptyl]-1,3-dithian-2-yl]pentanal (CID 53253964) is (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(2R,4S,6S)-2,4,6,7-tetrakis[[tert-butyl(dimethyl)silyl]oxy]heptyl]-1,3-dithian-2-yl]pentanal.
What is the SMILES notation for (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(2R,4S,6S)-2,4,6,7-tetrakis[[tert-butyl(dimethyl)silyl]oxy]heptyl]-1,3-dithian-2-yl]pentanal?
The canonical SMILES for (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(2R,4S,6S)-2,4,6,7-tetrakis[[tert-butyl(dimethyl)silyl]oxy]heptyl]-1,3-dithian-2-yl]pentanal is C[C@H]([C@H](CC=O)O[Si](C)(C)C(C)(C)C)C1(C[C@@H](C[C@@H](C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)SCCCS1.
What is the InChIKey of (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(2R,4S,6S)-2,4,6,7-tetrakis[[tert-butyl(dimethyl)silyl]oxy]heptyl]-1,3-dithian-2-yl]pentanal?
The InChIKey is KGLDCRXLZXREAT-CSISHVCHSA-N. The full InChI is InChI=1S/C46H100O6S2Si5/c1-36(40(28-29-47)52-59(25,26)45(14,15)16)46(53-30-27-31-54-46)34-38(50-57(21,22)43(8,9)10)32-37(49-56(19,20)42(5,6)7)33-39(51-58(23,24)44(11,12)13)35-48-55(17,18)41(2,3)4/h29,36-40H,27-28,30-35H2,1-26H3/t36-,37+,38-,39+,40+/m1/s1.
What are the key properties of (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(2R,4S,6S)-2,4,6,7-tetrakis[[tert-butyl(dimethyl)silyl]oxy]heptyl]-1,3-dithian-2-yl]pentanal?
(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(2R,4S,6S)-2,4,6,7-tetrakis[[tert-butyl(dimethyl)silyl]oxy]heptyl]-1,3-dithian-2-yl]pentanal has a molecular weight of 953.86 g/mol, XLogP of 15.53, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(2R,4S,6S)-2,4,6,7-tetrakis[[tert-butyl(dimethyl)silyl]oxy]heptyl]-1,3-dithian-2-yl]pentanal is sourced from PubChem (CID 53253964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).