(3R,4S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3,4-bis[tri(propan-2-yl)silyloxy]octan-2-one

C33H72O4Si3 — CID 10770125

IUPAC(3R,4S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3,4-bis[tri(propan-2-yl)silyloxy]octan-2-one
SMILESCC(=O)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)C[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H72O4Si3/c1-22(2)39(23(3)4,24(5)6)36-31(28(13)21-29(14)35-38(19,20)33(16,17)18)32(30(15)34)37-40(25(7)8,26(9)10)27(11)12/h22-29,31-32H,21H2,1-20H3/t28-,29+,31+,32+/m1/s1
InChIKeyZERGSJOUZXLQTJ-DAVXFYPISA-N
MW617.19 g/mol
LogP11.13
Rot. Bonds17

About (3R,4S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3,4-bis[tri(propan-2-yl)silyloxy]octan-2-one

(3R,4S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3,4-bis[tri(propan-2-yl)silyloxy]octan-2-one (PubChem CID 10770125) has the molecular formula C33H72O4Si3 and a molecular weight of 617.19 g/mol. Its IUPAC name is (3R,4S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3,4-bis[tri(propan-2-yl)silyloxy]octan-2-one.

Molecular Properties

Compound Name(3R,4S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3,4-bis[tri(propan-2-yl)silyloxy]octan-2-one
PubChem CID10770125
Molecular FormulaC33H72O4Si3
Molecular Weight617.19 g/mol
Exact Mass616.47
IUPAC Name(3R,4S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3,4-bis[tri(propan-2-yl)silyloxy]octan-2-one
SMILESCC(=O)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)C[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H72O4Si3/c1-22(2)39(23(3)4,24(5)6)36-31(28(13)21-29(14)35-38(19,20)33(16,17)18)32(30(15)34)37-40(25(7)8,26(9)10)27(11)12/h22-29,31-32H,21H2,1-20H3/t28-,29+,31+,32+/m1/s1
InChIKeyZERGSJOUZXLQTJ-DAVXFYPISA-N
XLogP11.13
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.19
LogP ≤ 511.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (3R,4S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3,4-bis[tri(propan-2-yl)silyloxy]octan-2-one?
The IUPAC name of (3R,4S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3,4-bis[tri(propan-2-yl)silyloxy]octan-2-one (CID 10770125) is (3R,4S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3,4-bis[tri(propan-2-yl)silyloxy]octan-2-one.
What is the SMILES notation for (3R,4S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3,4-bis[tri(propan-2-yl)silyloxy]octan-2-one?
The canonical SMILES for (3R,4S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3,4-bis[tri(propan-2-yl)silyloxy]octan-2-one is CC(=O)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)C[C@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R,4S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3,4-bis[tri(propan-2-yl)silyloxy]octan-2-one?
The InChIKey is ZERGSJOUZXLQTJ-DAVXFYPISA-N. The full InChI is InChI=1S/C33H72O4Si3/c1-22(2)39(23(3)4,24(5)6)36-31(28(13)21-29(14)35-38(19,20)33(16,17)18)32(30(15)34)37-40(25(7)8,26(9)10)27(11)12/h22-29,31-32H,21H2,1-20H3/t28-,29+,31+,32+/m1/s1.
What are the key properties of (3R,4S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3,4-bis[tri(propan-2-yl)silyloxy]octan-2-one?
(3R,4S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3,4-bis[tri(propan-2-yl)silyloxy]octan-2-one has a molecular weight of 617.19 g/mol, XLogP of 11.13, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3,4-bis[tri(propan-2-yl)silyloxy]octan-2-one is sourced from PubChem (CID 10770125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).