2-[(4aS,5S,7S,8aR)-7-[(E)-4-[tert-butyl(diphenyl)silyl]oxybut-1-enyl]-2,2,4a-trimethyl-5,7,8,8a-tetrahydro-4H-pyrano[4,3-d][1,3]dioxin-5-yl]ethyl 2,2-dimethylpropanoate

C37H54O6Si — CID 11354082

IUPAC2-[(4aS,5S,7S,8aR)-7-[(E)-4-[tert-butyl(diphenyl)silyl]oxybut-1-enyl]-2,2,4a-trimethyl-5,7,8,8a-tetrahydro-4H-pyrano[4,3-d][1,3]dioxin-5-yl]ethyl 2,2-dimethylpropanoate
SMILESCC1(C)OC[C@@]2(C)[C@H](CCOC(=O)C(C)(C)C)O[C@H](/C=C/CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H]2O1
InChIInChI=1S/C37H54O6Si/c1-34(2,3)33(38)39-25-23-31-37(9)27-40-36(7,8)43-32(37)26-28(42-31)18-16-17-24-41-44(35(4,5)6,29-19-12-10-13-20-29)30-21-14-11-15-22-30/h10-16,18-22,28,31-32H,17,23-27H2,1-9H3/b18-16+/t28-,31+,32-,37+/m1/s1
InChIKeyBDHKRNZDZPAPKX-VGCDAZEBSA-N
MW622.92 g/mol
LogP6.80
Rot. Bonds10

About 2-[(4aS,5S,7S,8aR)-7-[(E)-4-[tert-butyl(diphenyl)silyl]oxybut-1-enyl]-2,2,4a-trimethyl-5,7,8,8a-tetrahydro-4H-pyrano[4,3-d][1,3]dioxin-5-yl]ethyl 2,2-dimethylpropanoate

2-[(4aS,5S,7S,8aR)-7-[(E)-4-[tert-butyl(diphenyl)silyl]oxybut-1-enyl]-2,2,4a-trimethyl-5,7,8,8a-tetrahydro-4H-pyrano[4,3-d][1,3]dioxin-5-yl]ethyl 2,2-dimethylpropanoate (PubChem CID 11354082) has the molecular formula C37H54O6Si and a molecular weight of 622.92 g/mol. Its IUPAC name is 2-[(4aS,5S,7S,8aR)-7-[(E)-4-[tert-butyl(diphenyl)silyl]oxybut-1-enyl]-2,2,4a-trimethyl-5,7,8,8a-tetrahydro-4H-pyrano[4,3-d][1,3]dioxin-5-yl]ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-[(4aS,5S,7S,8aR)-7-[(E)-4-[tert-butyl(diphenyl)silyl]oxybut-1-enyl]-2,2,4a-trimethyl-5,7,8,8a-tetrahydro-4H-pyrano[4,3-d][1,3]dioxin-5-yl]ethyl 2,2-dimethylpropanoate
PubChem CID11354082
Molecular FormulaC37H54O6Si
Molecular Weight622.92 g/mol
Exact Mass622.37
IUPAC Name2-[(4aS,5S,7S,8aR)-7-[(E)-4-[tert-butyl(diphenyl)silyl]oxybut-1-enyl]-2,2,4a-trimethyl-5,7,8,8a-tetrahydro-4H-pyrano[4,3-d][1,3]dioxin-5-yl]ethyl 2,2-dimethylpropanoate
SMILESCC1(C)OC[C@@]2(C)[C@H](CCOC(=O)C(C)(C)C)O[C@H](/C=C/CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H]2O1
InChIInChI=1S/C37H54O6Si/c1-34(2,3)33(38)39-25-23-31-37(9)27-40-36(7,8)43-32(37)26-28(42-31)18-16-17-24-41-44(35(4,5)6,29-19-12-10-13-20-29)30-21-14-11-15-22-30/h10-16,18-22,28,31-32H,17,23-27H2,1-9H3/b18-16+/t28-,31+,32-,37+/m1/s1
InChIKeyBDHKRNZDZPAPKX-VGCDAZEBSA-N
XLogP6.80
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.92
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze 2-[(4aS,5S,7S,8aR)-7-[(E)-4-[tert-butyl(diphenyl)silyl]oxybut-1-enyl]-2,2,4a-trimethyl-5,7,8,8a-tetrahydro-4H-pyrano[4,3-d][1,3]dioxin-5-yl]ethyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

3-[(2S,3aR,5R,7aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2R)-2-methyl-3-oxobutyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate
CID 58370584
(Z)-4-[(4S,5S)-5-[(Z)-5-[tert-butyl(diphenyl)silyl]oxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enal
CID 122386118
tert-butyl-[2-[2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-1,3-dioxolan-2-yl]ethoxy]-diphenylsilane
CID 101419414
tert-butyl-[(Z)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methylpent-4-enoxy]-diphenylsilane
CID 23242491
(5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 58750450
(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
2-[(4S,5R)-5-[(4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-4-methylhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate
CID 58750338
2-[(4S,5R)-5-[(4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-4-methylhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate
CID 88956835
(3aS,6R,6aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-6-carboxylic acid
CID 15343718
2-[(4S,5S)-5-[(Z,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate
CID 88956836
ethyl (E)-3-[(4R,5S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]prop-2-enoate
CID 102376061
tert-butyl-[(E)-6-iodohex-3-enoxy]-diphenylsilane
CID 11016054

Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,5S,7S,8aR)-7-[(E)-4-[tert-butyl(diphenyl)silyl]oxybut-1-enyl]-2,2,4a-trimethyl-5,7,8,8a-tetrahydro-4H-pyrano[4,3-d][1,3]dioxin-5-yl]ethyl 2,2-dimethylpropanoate?
The IUPAC name of 2-[(4aS,5S,7S,8aR)-7-[(E)-4-[tert-butyl(diphenyl)silyl]oxybut-1-enyl]-2,2,4a-trimethyl-5,7,8,8a-tetrahydro-4H-pyrano[4,3-d][1,3]dioxin-5-yl]ethyl 2,2-dimethylpropanoate (CID 11354082) is 2-[(4aS,5S,7S,8aR)-7-[(E)-4-[tert-butyl(diphenyl)silyl]oxybut-1-enyl]-2,2,4a-trimethyl-5,7,8,8a-tetrahydro-4H-pyrano[4,3-d][1,3]dioxin-5-yl]ethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-[(4aS,5S,7S,8aR)-7-[(E)-4-[tert-butyl(diphenyl)silyl]oxybut-1-enyl]-2,2,4a-trimethyl-5,7,8,8a-tetrahydro-4H-pyrano[4,3-d][1,3]dioxin-5-yl]ethyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-[(4aS,5S,7S,8aR)-7-[(E)-4-[tert-butyl(diphenyl)silyl]oxybut-1-enyl]-2,2,4a-trimethyl-5,7,8,8a-tetrahydro-4H-pyrano[4,3-d][1,3]dioxin-5-yl]ethyl 2,2-dimethylpropanoate is CC1(C)OC[C@@]2(C)[C@H](CCOC(=O)C(C)(C)C)O[C@H](/C=C/CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H]2O1.
What is the InChIKey of 2-[(4aS,5S,7S,8aR)-7-[(E)-4-[tert-butyl(diphenyl)silyl]oxybut-1-enyl]-2,2,4a-trimethyl-5,7,8,8a-tetrahydro-4H-pyrano[4,3-d][1,3]dioxin-5-yl]ethyl 2,2-dimethylpropanoate?
The InChIKey is BDHKRNZDZPAPKX-VGCDAZEBSA-N. The full InChI is InChI=1S/C37H54O6Si/c1-34(2,3)33(38)39-25-23-31-37(9)27-40-36(7,8)43-32(37)26-28(42-31)18-16-17-24-41-44(35(4,5)6,29-19-12-10-13-20-29)30-21-14-11-15-22-30/h10-16,18-22,28,31-32H,17,23-27H2,1-9H3/b18-16+/t28-,31+,32-,37+/m1/s1.
What are the key properties of 2-[(4aS,5S,7S,8aR)-7-[(E)-4-[tert-butyl(diphenyl)silyl]oxybut-1-enyl]-2,2,4a-trimethyl-5,7,8,8a-tetrahydro-4H-pyrano[4,3-d][1,3]dioxin-5-yl]ethyl 2,2-dimethylpropanoate?
2-[(4aS,5S,7S,8aR)-7-[(E)-4-[tert-butyl(diphenyl)silyl]oxybut-1-enyl]-2,2,4a-trimethyl-5,7,8,8a-tetrahydro-4H-pyrano[4,3-d][1,3]dioxin-5-yl]ethyl 2,2-dimethylpropanoate has a molecular weight of 622.92 g/mol, XLogP of 6.80, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,5S,7S,8aR)-7-[(E)-4-[tert-butyl(diphenyl)silyl]oxybut-1-enyl]-2,2,4a-trimethyl-5,7,8,8a-tetrahydro-4H-pyrano[4,3-d][1,3]dioxin-5-yl]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 11354082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).