(2R,3S,4S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-methylpentan-1-one

C33H52O6Si2 — CID 11028391

IUPAC(2R,3S,4S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-methylpentan-1-one
SMILESC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C33H52O6Si2/c1-24(22-37-41(32(5,6)7,25-18-14-12-15-19-25)26-20-16-13-17-21-26)28(34)30(39-40(10,11)31(2,3)4)29(35)27-23-36-33(8,9)38-27/h12-21,24,27-28,30,34H,22-23H2,1-11H3/t24-,27-,28-,30+/m0/s1
InChIKeyZAGSCOQBGBOARZ-CGQUYWBPSA-N
MW600.95 g/mol
LogP5.67
Rot. Bonds11

About (2R,3S,4S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-methylpentan-1-one

(2R,3S,4S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-methylpentan-1-one (PubChem CID 11028391) has the molecular formula C33H52O6Si2 and a molecular weight of 600.95 g/mol. Its IUPAC name is (2R,3S,4S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-methylpentan-1-one.

Molecular Properties

Compound Name(2R,3S,4S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-methylpentan-1-one
PubChem CID11028391
Molecular FormulaC33H52O6Si2
Molecular Weight600.95 g/mol
Exact Mass600.33
IUPAC Name(2R,3S,4S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-methylpentan-1-one
SMILESC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C33H52O6Si2/c1-24(22-37-41(32(5,6)7,25-18-14-12-15-19-25)26-20-16-13-17-21-26)28(34)30(39-40(10,11)31(2,3)4)29(35)27-23-36-33(8,9)38-27/h12-21,24,27-28,30,34H,22-23H2,1-11H3/t24-,27-,28-,30+/m0/s1
InChIKeyZAGSCOQBGBOARZ-CGQUYWBPSA-N
XLogP5.67
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.95
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,4R,5S,6R,7S,8S)-1-[tert-butyl(diphenyl)silyl]oxy-5,7,9-trihydroxy-4-methoxy-2,6,8-trimethylnonan-3-one
CID 134846265
(2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-fluoro-3-hydroxy-5-phenylpentan-1-one
CID 102578490
(8S)-8-[tert-butyl(diphenyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxydodec-11-en-6-one
CID 12049768
(4S)-6-[tert-butyl(diphenyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxyhexan-2-one
CID 14164688
methyl (2R)-2-[(4R,5R)-5-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetate
CID 15755732
(3R,4S,5R,7S)-8-[tert-butyl(diphenyl)silyl]oxy-3,4-bis(methoxymethoxy)-5-methyl-7-triethylsilyloxyoctan-2-one
CID 16050182
(3S,5S,8R,9S,10R,12S)-13-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-8,9-bis(methoxymethoxy)-3,10-dimethyl-12-triethylsilyloxy-1-trimethylsilyltridec-1-yn-7-one
CID 16050207
(3R,4S,5R,7S)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-3,4-bis(methoxymethoxy)-5-methyloctan-2-one
CID 24865505
2-[(2S,3S,4S,6S)-6-[[(2R,4R,6R)-6-[(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-methylbutan-2-yl]-2-methoxy-4-methyl-3-oxooxan-2-yl]methyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetic acid
CID 60153049
(4R)-6-[tert-butyl(diphenyl)silyl]oxy-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxyhexan-2-one
CID 134929456
(3R,4S,5R,7R)-8-[tert-butyl(diphenyl)silyl]oxy-3,4-bis(methoxymethoxy)-5-methyl-7-triethylsilyloxyoctan-2-one
CID 135010041
4-[(4S,6S)-6-[(1R,2R,4S,5S)-8-[tert-butyl(diphenyl)silyl]oxy-1,4,5-trihydroxy-2-methyloctyl]-2,2-dimethyl-1,3-dioxan-4-yl]butan-2-one
CID 154707778

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-methylpentan-1-one?
The IUPAC name of (2R,3S,4S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-methylpentan-1-one (CID 11028391) is (2R,3S,4S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-methylpentan-1-one.
What is the SMILES notation for (2R,3S,4S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-methylpentan-1-one?
The canonical SMILES for (2R,3S,4S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-methylpentan-1-one is C[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[C@@H]1COC(C)(C)O1.
What is the InChIKey of (2R,3S,4S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-methylpentan-1-one?
The InChIKey is ZAGSCOQBGBOARZ-CGQUYWBPSA-N. The full InChI is InChI=1S/C33H52O6Si2/c1-24(22-37-41(32(5,6)7,25-18-14-12-15-19-25)26-20-16-13-17-21-26)28(34)30(39-40(10,11)31(2,3)4)29(35)27-23-36-33(8,9)38-27/h12-21,24,27-28,30,34H,22-23H2,1-11H3/t24-,27-,28-,30+/m0/s1.
What are the key properties of (2R,3S,4S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-methylpentan-1-one?
(2R,3S,4S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-methylpentan-1-one has a molecular weight of 600.95 g/mol, XLogP of 5.67, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-methylpentan-1-one is sourced from PubChem (CID 11028391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).