2-[(3aR,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-7a-(methoxymethoxymethyl)-2,2,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]-3a,5,6,7-tetrahydro-1,3-benzodioxol-4-yl]acetaldehyde

C25H48O7Si — CID 102159253

IUPAC2-[(3aR,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-7a-(methoxymethoxymethyl)-2,2,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]-3a,5,6,7-tetrahydro-1,3-benzodioxol-4-yl]acetaldehyde
SMILESCOCOC[C@@]12OC(C)(C)O[C@@H]1C(C)(CC=O)[C@@H](OC(C)(C)C)C[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H48O7Si/c1-21(2,3)29-18-15-19(31-33(11,12)22(4,5)6)25(16-28-17-27-10)20(24(18,9)13-14-26)30-23(7,8)32-25/h14,18-20H,13,15-17H2,1-12H3/t18-,19-,20+,24?,25-/m0/s1
InChIKeyUVPFGHUQKQHOPI-GGMKZVTFSA-N
MW488.74 g/mol
LogP5.07
Rot. Bonds9

About 2-[(3aR,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-7a-(methoxymethoxymethyl)-2,2,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]-3a,5,6,7-tetrahydro-1,3-benzodioxol-4-yl]acetaldehyde

2-[(3aR,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-7a-(methoxymethoxymethyl)-2,2,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]-3a,5,6,7-tetrahydro-1,3-benzodioxol-4-yl]acetaldehyde (PubChem CID 102159253) has the molecular formula C25H48O7Si and a molecular weight of 488.74 g/mol. Its IUPAC name is 2-[(3aR,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-7a-(methoxymethoxymethyl)-2,2,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]-3a,5,6,7-tetrahydro-1,3-benzodioxol-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(3aR,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-7a-(methoxymethoxymethyl)-2,2,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]-3a,5,6,7-tetrahydro-1,3-benzodioxol-4-yl]acetaldehyde
PubChem CID102159253
Molecular FormulaC25H48O7Si
Molecular Weight488.74 g/mol
Exact Mass488.32
IUPAC Name2-[(3aR,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-7a-(methoxymethoxymethyl)-2,2,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]-3a,5,6,7-tetrahydro-1,3-benzodioxol-4-yl]acetaldehyde
SMILESCOCOC[C@@]12OC(C)(C)O[C@@H]1C(C)(CC=O)[C@@H](OC(C)(C)C)C[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H48O7Si/c1-21(2,3)29-18-15-19(31-33(11,12)22(4,5)6)25(16-28-17-27-10)20(24(18,9)13-14-26)30-23(7,8)32-25/h14,18-20H,13,15-17H2,1-12H3/t18-,19-,20+,24?,25-/m0/s1
InChIKeyUVPFGHUQKQHOPI-GGMKZVTFSA-N
XLogP5.07
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.74
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-7a-(methoxymethoxymethyl)-2,2,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]-3a,5,6,7-tetrahydro-1,3-benzodioxol-4-yl]acetaldehyde?
The IUPAC name of 2-[(3aR,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-7a-(methoxymethoxymethyl)-2,2,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]-3a,5,6,7-tetrahydro-1,3-benzodioxol-4-yl]acetaldehyde (CID 102159253) is 2-[(3aR,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-7a-(methoxymethoxymethyl)-2,2,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]-3a,5,6,7-tetrahydro-1,3-benzodioxol-4-yl]acetaldehyde.
What is the SMILES notation for 2-[(3aR,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-7a-(methoxymethoxymethyl)-2,2,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]-3a,5,6,7-tetrahydro-1,3-benzodioxol-4-yl]acetaldehyde?
The canonical SMILES for 2-[(3aR,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-7a-(methoxymethoxymethyl)-2,2,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]-3a,5,6,7-tetrahydro-1,3-benzodioxol-4-yl]acetaldehyde is COCOC[C@@]12OC(C)(C)O[C@@H]1C(C)(CC=O)[C@@H](OC(C)(C)C)C[C@@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-[(3aR,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-7a-(methoxymethoxymethyl)-2,2,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]-3a,5,6,7-tetrahydro-1,3-benzodioxol-4-yl]acetaldehyde?
The InChIKey is UVPFGHUQKQHOPI-GGMKZVTFSA-N. The full InChI is InChI=1S/C25H48O7Si/c1-21(2,3)29-18-15-19(31-33(11,12)22(4,5)6)25(16-28-17-27-10)20(24(18,9)13-14-26)30-23(7,8)32-25/h14,18-20H,13,15-17H2,1-12H3/t18-,19-,20+,24?,25-/m0/s1.
What are the key properties of 2-[(3aR,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-7a-(methoxymethoxymethyl)-2,2,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]-3a,5,6,7-tetrahydro-1,3-benzodioxol-4-yl]acetaldehyde?
2-[(3aR,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-7a-(methoxymethoxymethyl)-2,2,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]-3a,5,6,7-tetrahydro-1,3-benzodioxol-4-yl]acetaldehyde has a molecular weight of 488.74 g/mol, XLogP of 5.07, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-7a-(methoxymethoxymethyl)-2,2,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]-3a,5,6,7-tetrahydro-1,3-benzodioxol-4-yl]acetaldehyde is sourced from PubChem (CID 102159253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).