tert-butyl-dimethyl-[(4R,5R)-5-methyl-4-(4-phenylmethoxybut-1-en-2-yl)-7-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]heptoxy]silane

C32H56O4Si — CID 138980729

IUPACtert-butyl-dimethyl-[(4R,5R)-5-methyl-4-(4-phenylmethoxybut-1-en-2-yl)-7-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]heptoxy]silane
SMILESC=C(CCOCc1ccccc1)[C@H](CCCO[Si](C)(C)C(C)(C)C)[C@H](C)CC[C@H]1OC(C)(C)OC1(C)C
InChIInChI=1S/C32H56O4Si/c1-25(19-20-29-31(6,7)36-32(8,9)35-29)28(18-15-22-34-37(10,11)30(3,4)5)26(2)21-23-33-24-27-16-13-12-14-17-27/h12-14,16-17,25,28-29H,2,15,18-24H2,1,3-11H3/t25-,28-,29-/m1/s1
InChIKeyMSLQEMCUWVHBNH-MOZWKJSSSA-N
MW532.88 g/mol
LogP8.91
Rot. Bonds15

About tert-butyl-dimethyl-[(4R,5R)-5-methyl-4-(4-phenylmethoxybut-1-en-2-yl)-7-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]heptoxy]silane

tert-butyl-dimethyl-[(4R,5R)-5-methyl-4-(4-phenylmethoxybut-1-en-2-yl)-7-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]heptoxy]silane (PubChem CID 138980729) has the molecular formula C32H56O4Si and a molecular weight of 532.88 g/mol. Its IUPAC name is tert-butyl-dimethyl-[(4R,5R)-5-methyl-4-(4-phenylmethoxybut-1-en-2-yl)-7-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]heptoxy]silane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[(4R,5R)-5-methyl-4-(4-phenylmethoxybut-1-en-2-yl)-7-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]heptoxy]silane
PubChem CID138980729
Molecular FormulaC32H56O4Si
Molecular Weight532.88 g/mol
Exact Mass532.39
IUPAC Nametert-butyl-dimethyl-[(4R,5R)-5-methyl-4-(4-phenylmethoxybut-1-en-2-yl)-7-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]heptoxy]silane
SMILESC=C(CCOCc1ccccc1)[C@H](CCCO[Si](C)(C)C(C)(C)C)[C@H](C)CC[C@H]1OC(C)(C)OC1(C)C
InChIInChI=1S/C32H56O4Si/c1-25(19-20-29-31(6,7)36-32(8,9)35-29)28(18-15-22-34-37(10,11)30(3,4)5)26(2)21-23-33-24-27-16-13-12-14-17-27/h12-14,16-17,25,28-29H,2,15,18-24H2,1,3-11H3/t25-,28-,29-/m1/s1
InChIKeyMSLQEMCUWVHBNH-MOZWKJSSSA-N
XLogP8.91
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.88
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4,5-Trimethyl-2-phenyl-1,3-dioxolane
CID 221655
2,2,4-Trimethyl-5-phenyl-1,3-dioxolane
CID 10943328
2-Phenyl-2-propan-2-yl-1,3-dioxolane
CID 12842802
2,2-Diethyl-4-phenyl-1,3-dioxolane
CID 14065915
2-Hexyl-2-methyl-4-phenyl-1,3-dioxolane
CID 242380
tert-butyl-[[(2R,3R,4S,5R)-3-fluoro-5-methoxy-4-phenylmethoxyoxolan-2-yl]methoxy]-dimethylsilane
CID 134934548
[(2R,3R)-3-fluoro-2-phenyloxolan-2-yl]methyl-tri(propan-2-yl)silane
CID 154713770
tert-butyl-dimethyl-[3-[(S)-phenyl(prop-2-enoxy)methyl]penta-1,4-dien-3-yloxy]silane
CID 10521411
tert-butyl-[[(2S,3R)-3-ethenyl-2-phenyl-2,6-dihydropyran-3-yl]oxy]-dimethylsilane
CID 101083178
tert-butyl-dimethyl-[(2R,3S,6R)-4-methylidene-6-[(2S,3S)-3-phenyl-1,4-dioxaspiro[4.5]decan-2-yl]-2-[(E)-prop-1-enyl]oxan-3-yl]oxysilane
CID 101185878
[(2R,3S,6R,7S)-3,6-bis(phenylmethoxymethoxy)-7-[tri(propan-2-yl)silyloxymethyl]-2,3,6,7-tetrahydrooxepin-2-yl]methoxy-tri(propan-2-yl)silane
CID 134882676
(5R)-2,2,4-trimethyl-5-phenyl-1,3-dioxolane
CID 135013373

Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[(4R,5R)-5-methyl-4-(4-phenylmethoxybut-1-en-2-yl)-7-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]heptoxy]silane?
The IUPAC name of tert-butyl-dimethyl-[(4R,5R)-5-methyl-4-(4-phenylmethoxybut-1-en-2-yl)-7-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]heptoxy]silane (CID 138980729) is tert-butyl-dimethyl-[(4R,5R)-5-methyl-4-(4-phenylmethoxybut-1-en-2-yl)-7-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]heptoxy]silane.
What is the SMILES notation for tert-butyl-dimethyl-[(4R,5R)-5-methyl-4-(4-phenylmethoxybut-1-en-2-yl)-7-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]heptoxy]silane?
The canonical SMILES for tert-butyl-dimethyl-[(4R,5R)-5-methyl-4-(4-phenylmethoxybut-1-en-2-yl)-7-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]heptoxy]silane is C=C(CCOCc1ccccc1)[C@H](CCCO[Si](C)(C)C(C)(C)C)[C@H](C)CC[C@H]1OC(C)(C)OC1(C)C.
What is the InChIKey of tert-butyl-dimethyl-[(4R,5R)-5-methyl-4-(4-phenylmethoxybut-1-en-2-yl)-7-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]heptoxy]silane?
The InChIKey is MSLQEMCUWVHBNH-MOZWKJSSSA-N. The full InChI is InChI=1S/C32H56O4Si/c1-25(19-20-29-31(6,7)36-32(8,9)35-29)28(18-15-22-34-37(10,11)30(3,4)5)26(2)21-23-33-24-27-16-13-12-14-17-27/h12-14,16-17,25,28-29H,2,15,18-24H2,1,3-11H3/t25-,28-,29-/m1/s1.
What are the key properties of tert-butyl-dimethyl-[(4R,5R)-5-methyl-4-(4-phenylmethoxybut-1-en-2-yl)-7-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]heptoxy]silane?
tert-butyl-dimethyl-[(4R,5R)-5-methyl-4-(4-phenylmethoxybut-1-en-2-yl)-7-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]heptoxy]silane has a molecular weight of 532.88 g/mol, XLogP of 8.91, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[(4R,5R)-5-methyl-4-(4-phenylmethoxybut-1-en-2-yl)-7-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]heptoxy]silane is sourced from PubChem (CID 138980729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).