(3R)-3-[(4R,5R,6S)-6-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pentyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one

C33H50O4Si — CID 10721159

IUPAC(3R)-3-[(4R,5R,6S)-6-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pentyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one
SMILESCCC(CC[C@@H]1OC(C)(C)O[C@@H]([C@@H](C)C(C)=O)[C@@H]1C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C33H50O4Si/c1-10-27(21-22-30-25(3)31(24(2)26(4)34)37-33(8,9)36-30)23-35-38(32(5,6)7,28-17-13-11-14-18-28)29-19-15-12-16-20-29/h11-20,24-25,27,30-31H,10,21-23H2,1-9H3/t24-,25+,27?,30-,31-/m0/s1
InChIKeyCVPUHXSHWSZZPR-MMILIOPZSA-N
MW538.85 g/mol
LogP6.75
Rot. Bonds11

About (3R)-3-[(4R,5R,6S)-6-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pentyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one

(3R)-3-[(4R,5R,6S)-6-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pentyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one (PubChem CID 10721159) has the molecular formula C33H50O4Si and a molecular weight of 538.85 g/mol. Its IUPAC name is (3R)-3-[(4R,5R,6S)-6-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pentyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one.

Molecular Properties

Compound Name(3R)-3-[(4R,5R,6S)-6-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pentyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one
PubChem CID10721159
Molecular FormulaC33H50O4Si
Molecular Weight538.85 g/mol
Exact Mass538.35
IUPAC Name(3R)-3-[(4R,5R,6S)-6-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pentyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one
SMILESCCC(CC[C@@H]1OC(C)(C)O[C@@H]([C@@H](C)C(C)=O)[C@@H]1C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C33H50O4Si/c1-10-27(21-22-30-25(3)31(24(2)26(4)34)37-33(8,9)36-30)23-35-38(32(5,6)7,28-17-13-11-14-18-28)29-19-15-12-16-20-29/h11-20,24-25,27,30-31H,10,21-23H2,1-9H3/t24-,25+,27?,30-,31-/m0/s1
InChIKeyCVPUHXSHWSZZPR-MMILIOPZSA-N
XLogP6.75
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.85
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R)-3-[(4R,5R,6S)-6-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pentyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-[(4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylbutan-2-one
CID 14569029
5-[3-[Tert-butyl(diphenyl)silyl]oxyhepta-5,6-dienyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 10885503
(3R,5S,6S)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-3,5-dimethyloxan-2-one
CID 10960866
(2R,3R,6S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-2-(2-phenylethyl)-6-prop-2-enyloxan-4-one
CID 11466657
[(2R,3R,4S,5S,6R)-2-acetyl-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,5-dimethyloxan-4-yl] acetate
CID 11785259
(3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S,6R)-6-[[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]methyl]oxan-2-yl]butanoic acid
CID 11786219
[(2S,4S,6S)-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-3,3-dimethyl-2-(2-oxoethyl)oxan-4-yl] acetate
CID 12003201
(5S,7E)-2-[(4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-7-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-5-hydroxy-2-methyldec-9-en-3-one
CID 14569031
(5R,7E,9R,11S,12S,13E,15S,17S)-17-[tert-butyl(diphenyl)silyl]oxy-1,9,11-trihydroxy-8,10,10,12,14-pentamethyl-5-pentyl-4,19-dioxabicyclo[13.3.1]nonadeca-7,13-dien-3-one
CID 15606009
ethyl 2-[(4S,5S,6R)-6-[(Z)-4-[tert-butyl(diphenyl)silyl]oxybut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]acetate
CID 16039499
(3R,4S,5R,7S)-8-[tert-butyl(diphenyl)silyl]oxy-3,4-bis(methoxymethoxy)-5-methyl-7-triethylsilyloxyoctan-2-one
CID 16050182
(2R,3S)-4-[(2R,4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methoxymethoxy)-3,3-dimethyloxan-2-yl]-2-methyl-3-triethylsilyloxybutanal
CID 16070251

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(4R,5R,6S)-6-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pentyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one?
The IUPAC name of (3R)-3-[(4R,5R,6S)-6-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pentyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one (CID 10721159) is (3R)-3-[(4R,5R,6S)-6-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pentyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one.
What is the SMILES notation for (3R)-3-[(4R,5R,6S)-6-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pentyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one?
The canonical SMILES for (3R)-3-[(4R,5R,6S)-6-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pentyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one is CCC(CC[C@@H]1OC(C)(C)O[C@@H]([C@@H](C)C(C)=O)[C@@H]1C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (3R)-3-[(4R,5R,6S)-6-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pentyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one?
The InChIKey is CVPUHXSHWSZZPR-MMILIOPZSA-N. The full InChI is InChI=1S/C33H50O4Si/c1-10-27(21-22-30-25(3)31(24(2)26(4)34)37-33(8,9)36-30)23-35-38(32(5,6)7,28-17-13-11-14-18-28)29-19-15-12-16-20-29/h11-20,24-25,27,30-31H,10,21-23H2,1-9H3/t24-,25+,27?,30-,31-/m0/s1.
What are the key properties of (3R)-3-[(4R,5R,6S)-6-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pentyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one?
(3R)-3-[(4R,5R,6S)-6-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pentyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one has a molecular weight of 538.85 g/mol, XLogP of 6.75, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(4R,5R,6S)-6-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pentyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one is sourced from PubChem (CID 10721159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).