[(3aR,4R,6S,7R,7aR)-4-[[(4S,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-6-(2-methylprop-2-enyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane

C31H58O6Si — CID 102323750

IUPAC[(3aR,4R,6S,7R,7aR)-4-[[(4S,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-6-(2-methylprop-2-enyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane
SMILESC=C(C)C[C@@H]1O[C@H](C[C@@H]2OC(C)(C)O[C@@H]2CCCCCCC)[C@H]2OC(C)(C)O[C@H]2[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H58O6Si/c1-13-14-15-16-17-18-22-23(34-30(7,8)33-22)20-25-26-28(36-31(9,10)35-26)27(24(32-25)19-21(2)3)37-38(11,12)29(4,5)6/h22-28H,2,13-20H2,1,3-12H3/t22-,23+,24+,25-,26-,27-,28-/m1/s1
InChIKeyTWPSBXLTFBYWIM-GEMDHXORSA-N
MW554.89 g/mol
LogP7.90
Rot. Bonds12

About [(3aR,4R,6S,7R,7aR)-4-[[(4S,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-6-(2-methylprop-2-enyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane

[(3aR,4R,6S,7R,7aR)-4-[[(4S,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-6-(2-methylprop-2-enyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 102323750) has the molecular formula C31H58O6Si and a molecular weight of 554.89 g/mol. Its IUPAC name is [(3aR,4R,6S,7R,7aR)-4-[[(4S,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-6-(2-methylprop-2-enyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(3aR,4R,6S,7R,7aR)-4-[[(4S,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-6-(2-methylprop-2-enyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane
PubChem CID102323750
Molecular FormulaC31H58O6Si
Molecular Weight554.89 g/mol
Exact Mass554.40
IUPAC Name[(3aR,4R,6S,7R,7aR)-4-[[(4S,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-6-(2-methylprop-2-enyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane
SMILESC=C(C)C[C@@H]1O[C@H](C[C@@H]2OC(C)(C)O[C@@H]2CCCCCCC)[C@H]2OC(C)(C)O[C@H]2[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H58O6Si/c1-13-14-15-16-17-18-22-23(34-30(7,8)33-22)20-25-26-28(36-31(9,10)35-26)27(24(32-25)19-21(2)3)37-38(11,12)29(4,5)6/h22-28H,2,13-20H2,1,3-12H3/t22-,23+,24+,25-,26-,27-,28-/m1/s1
InChIKeyTWPSBXLTFBYWIM-GEMDHXORSA-N
XLogP7.90
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.89
LogP ≤ 57.90
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 [(3aR,4R,6S,7R,7aR)-4-[[(4S,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-6-(2-methylprop-2-enyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6S,7R,7aR)-4-[[(4S,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-6-(2-methylprop-2-enyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(3aR,4R,6S,7R,7aR)-4-[[(4S,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-6-(2-methylprop-2-enyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane (CID 102323750) is [(3aR,4R,6S,7R,7aR)-4-[[(4S,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-6-(2-methylprop-2-enyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(3aR,4R,6S,7R,7aR)-4-[[(4S,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-6-(2-methylprop-2-enyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(3aR,4R,6S,7R,7aR)-4-[[(4S,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-6-(2-methylprop-2-enyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane is C=C(C)C[C@@H]1O[C@H](C[C@@H]2OC(C)(C)O[C@@H]2CCCCCCC)[C@H]2OC(C)(C)O[C@H]2[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(3aR,4R,6S,7R,7aR)-4-[[(4S,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-6-(2-methylprop-2-enyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is TWPSBXLTFBYWIM-GEMDHXORSA-N. The full InChI is InChI=1S/C31H58O6Si/c1-13-14-15-16-17-18-22-23(34-30(7,8)33-22)20-25-26-28(36-31(9,10)35-26)27(24(32-25)19-21(2)3)37-38(11,12)29(4,5)6/h22-28H,2,13-20H2,1,3-12H3/t22-,23+,24+,25-,26-,27-,28-/m1/s1.
What are the key properties of [(3aR,4R,6S,7R,7aR)-4-[[(4S,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-6-(2-methylprop-2-enyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane?
[(3aR,4R,6S,7R,7aR)-4-[[(4S,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-6-(2-methylprop-2-enyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 554.89 g/mol, XLogP of 7.90, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6S,7R,7aR)-4-[[(4S,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-6-(2-methylprop-2-enyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 102323750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).