(1R,2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(4R,5S)-2,2-dimethyl-5-(2-methyl-3-oxobutan-2-yl)-1,3-dioxan-4-yl]-1-methylcyclohexane-1-carbaldehyde

C42H66O6Si2 — CID 10628689

IUPAC(1R,2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(4R,5S)-2,2-dimethyl-5-(2-methyl-3-oxobutan-2-yl)-1,3-dioxan-4-yl]-1-methylcyclohexane-1-carbaldehyde
SMILESCC(=O)C(C)(C)[C@H]1COC(C)(C)O[C@@H]1[C@@H]1[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]1(C)C=O
InChIInChI=1S/C42H66O6Si2/c1-30(44)40(8,9)34-28-45-41(10,11)47-37(34)36-33(35(25-26-42(36,12)29-43)48-49(13,14)38(2,3)4)27-46-50(39(5,6)7,31-21-17-15-18-22-31)32-23-19-16-20-24-32/h15-24,29,33-37H,25-28H2,1-14H3/t33-,34+,35+,36+,37+,42+/m1/s1
InChIKeyVQJDZHHSLGRCJL-LWSMGEFLSA-N
MW723.16 g/mol
LogP8.57
Rot. Bonds11

About (1R,2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(4R,5S)-2,2-dimethyl-5-(2-methyl-3-oxobutan-2-yl)-1,3-dioxan-4-yl]-1-methylcyclohexane-1-carbaldehyde

(1R,2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(4R,5S)-2,2-dimethyl-5-(2-methyl-3-oxobutan-2-yl)-1,3-dioxan-4-yl]-1-methylcyclohexane-1-carbaldehyde (PubChem CID 10628689) has the molecular formula C42H66O6Si2 and a molecular weight of 723.16 g/mol. Its IUPAC name is (1R,2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(4R,5S)-2,2-dimethyl-5-(2-methyl-3-oxobutan-2-yl)-1,3-dioxan-4-yl]-1-methylcyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name(1R,2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(4R,5S)-2,2-dimethyl-5-(2-methyl-3-oxobutan-2-yl)-1,3-dioxan-4-yl]-1-methylcyclohexane-1-carbaldehyde
PubChem CID10628689
Molecular FormulaC42H66O6Si2
Molecular Weight723.16 g/mol
Exact Mass722.44
IUPAC Name(1R,2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(4R,5S)-2,2-dimethyl-5-(2-methyl-3-oxobutan-2-yl)-1,3-dioxan-4-yl]-1-methylcyclohexane-1-carbaldehyde
SMILESCC(=O)C(C)(C)[C@H]1COC(C)(C)O[C@@H]1[C@@H]1[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]1(C)C=O
InChIInChI=1S/C42H66O6Si2/c1-30(44)40(8,9)34-28-45-41(10,11)47-37(34)36-33(35(25-26-42(36,12)29-43)48-49(13,14)38(2,3)4)27-46-50(39(5,6)7,31-21-17-15-18-22-31)32-23-19-16-20-24-32/h15-24,29,33-37H,25-28H2,1-14H3/t33-,34+,35+,36+,37+,42+/m1/s1
InChIKeyVQJDZHHSLGRCJL-LWSMGEFLSA-N
XLogP8.57
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.16
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(4R,5S)-2,2-dimethyl-5-(2-methyl-3-oxobutan-2-yl)-1,3-dioxan-4-yl]-1-methylcyclohexane-1-carbaldehyde with MolForge

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Related Compounds

tert-butyl-[[(1R,2R,3R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5S)-2,2-dimethyl-5-[2-(oxiran-2-yl)propan-2-yl]-1,3-dioxan-4-yl]-3-methyl-3-(phenylmethoxymethyl)cyclohexyl]methoxy]-diphenylsilane
CID 10771709
(1R,2R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-2-(phenylmethoxymethyl)cyclohexane-1-carbaldehyde
CID 10675685
(4S,4aS,8R,8aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6,6-tetramethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylic acid
CID 122173438
(3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)-2-methylcyclopentene-1-carbaldehyde
CID 139255290
(3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)-2-methylcyclopentene-1-carbaldehyde
CID 11455481
(3aS,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 101470803
(5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 58750450
(3aR,5S,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde
CID 59751308
1-[(1S,2S,7S,9S,12R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]propan-2-one
CID 157271692
[(3aS,4R,6R,7R,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4-sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 12000417
[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]methyl acetate
CID 123880109
ethyl (3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 11978887

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(4R,5S)-2,2-dimethyl-5-(2-methyl-3-oxobutan-2-yl)-1,3-dioxan-4-yl]-1-methylcyclohexane-1-carbaldehyde?
The IUPAC name of (1R,2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(4R,5S)-2,2-dimethyl-5-(2-methyl-3-oxobutan-2-yl)-1,3-dioxan-4-yl]-1-methylcyclohexane-1-carbaldehyde (CID 10628689) is (1R,2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(4R,5S)-2,2-dimethyl-5-(2-methyl-3-oxobutan-2-yl)-1,3-dioxan-4-yl]-1-methylcyclohexane-1-carbaldehyde.
What is the SMILES notation for (1R,2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(4R,5S)-2,2-dimethyl-5-(2-methyl-3-oxobutan-2-yl)-1,3-dioxan-4-yl]-1-methylcyclohexane-1-carbaldehyde?
The canonical SMILES for (1R,2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(4R,5S)-2,2-dimethyl-5-(2-methyl-3-oxobutan-2-yl)-1,3-dioxan-4-yl]-1-methylcyclohexane-1-carbaldehyde is CC(=O)C(C)(C)[C@H]1COC(C)(C)O[C@@H]1[C@@H]1[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]1(C)C=O.
What is the InChIKey of (1R,2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(4R,5S)-2,2-dimethyl-5-(2-methyl-3-oxobutan-2-yl)-1,3-dioxan-4-yl]-1-methylcyclohexane-1-carbaldehyde?
The InChIKey is VQJDZHHSLGRCJL-LWSMGEFLSA-N. The full InChI is InChI=1S/C42H66O6Si2/c1-30(44)40(8,9)34-28-45-41(10,11)47-37(34)36-33(35(25-26-42(36,12)29-43)48-49(13,14)38(2,3)4)27-46-50(39(5,6)7,31-21-17-15-18-22-31)32-23-19-16-20-24-32/h15-24,29,33-37H,25-28H2,1-14H3/t33-,34+,35+,36+,37+,42+/m1/s1.
What are the key properties of (1R,2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(4R,5S)-2,2-dimethyl-5-(2-methyl-3-oxobutan-2-yl)-1,3-dioxan-4-yl]-1-methylcyclohexane-1-carbaldehyde?
(1R,2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(4R,5S)-2,2-dimethyl-5-(2-methyl-3-oxobutan-2-yl)-1,3-dioxan-4-yl]-1-methylcyclohexane-1-carbaldehyde has a molecular weight of 723.16 g/mol, XLogP of 8.57, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(4R,5S)-2,2-dimethyl-5-(2-methyl-3-oxobutan-2-yl)-1,3-dioxan-4-yl]-1-methylcyclohexane-1-carbaldehyde is sourced from PubChem (CID 10628689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).