(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

C32H46O6Si — CID 11786219

IUPAC(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
SMILESCC1(C)OCC[C@@H](C[C@H]2CCC[C@@H](C[C@H](CC(=O)O)O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)O1
InChIInChI=1S/C32H46O6Si/c1-31(2,3)39(28-15-8-6-9-16-28,29-17-10-7-11-18-29)38-27(23-30(33)34)22-25-14-12-13-24(36-25)21-26-19-20-35-32(4,5)37-26/h6-11,15-18,24-27H,12-14,19-23H2,1-5H3,(H,33,34)/t24-,25+,26+,27-/m1/s1
InChIKeyXWBIKFRXODCMQG-LGTXBLIGSA-N
MW554.80 g/mol
LogP5.67
Rot. Bonds10

About (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

(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 (PubChem CID 11786219) has the molecular formula C32H46O6Si and a molecular weight of 554.80 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11786219
Molecular FormulaC32H46O6Si
Molecular Weight554.80 g/mol
Exact Mass554.31
IUPAC Name(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
SMILESCC1(C)OCC[C@@H](C[C@H]2CCC[C@@H](C[C@H](CC(=O)O)O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)O1
InChIInChI=1S/C32H46O6Si/c1-31(2,3)39(28-15-8-6-9-16-28,29-17-10-7-11-18-29)38-27(23-30(33)34)22-25-14-12-13-24(36-25)21-26-19-20-35-32(4,5)37-26/h6-11,15-18,24-27H,12-14,19-23H2,1-5H3,(H,33,34)/t24-,25+,26+,27-/m1/s1
InChIKeyXWBIKFRXODCMQG-LGTXBLIGSA-N
XLogP5.67
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.80
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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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
(3R)-4-[(2S,6R)-6-[(2R,4S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoic acid
CID 89570696
(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
5-[3-[Tert-butyl(diphenyl)silyl]oxyhepta-5,6-dienyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 10885503
(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
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
(2S,6R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-[(2S)-2-methoxy-3-[(2R,3S,6S)-3-methyl-6-prop-2-enyloxan-2-yl]propyl]oxan-4-one
CID 24741273
(3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S,6R)-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]butanoic acid
CID 24885276
6-[6-(tert-Butyl-diphenyl-silanyloxy)-4-methoxy-2-methyl-nonyl]-4-methoxymethoxy-tetrahydro-pyran-2-one
CID 46844246
{6-[6-(tert-Butyl-diphenyl-silanyloxy)-4-methoxy-2-methyl-nonyl]-4-methoxymethoxy-tetrahydro-pyran-2-yl}-acetaldehyde
CID 46844367
6-[6-(tert-Butyl-diphenyl-silanyloxy)-4-methoxy-2-methyl-nonyl]-4-hydroxy-tetrahydro-pyran-2-one
CID 46844802
(3R)-4-[(2S,4S,6S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoic acid
CID 53392550

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)OCC[C@@H](C[C@H]2CCC[C@@H](C[C@H](CC(=O)O)O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)O1.
What is the InChIKey of (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?
The InChIKey is XWBIKFRXODCMQG-LGTXBLIGSA-N. The full InChI is InChI=1S/C32H46O6Si/c1-31(2,3)39(28-15-8-6-9-16-28,29-17-10-7-11-18-29)38-27(23-30(33)34)22-25-14-12-13-24(36-25)21-26-19-20-35-32(4,5)37-26/h6-11,15-18,24-27H,12-14,19-23H2,1-5H3,(H,33,34)/t24-,25+,26+,27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 554.80 g/mol, XLogP of 5.67, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11786219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).