4,4,7,8a-tetramethyl-3,4'-bis(trimethylsilyloxy)-6'-(trimethylsilyloxymethyl)spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-5'-carbaldehyde

C32H56O5Si3 — CID 10100196

IUPAC4,4,7,8a-tetramethyl-3,4'-bis(trimethylsilyloxy)-6'-(trimethylsilyloxymethyl)spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-5'-carbaldehyde
SMILESCC1CCC2C(C)(C)C(O[Si](C)(C)C)CCC2(C)C12Cc1c(cc(CO[Si](C)(C)C)c(C=O)c1O[Si](C)(C)C)O2
InChIInChI=1S/C32H56O5Si3/c1-22-14-15-27-30(2,3)28(36-39(8,9)10)16-17-31(27,4)32(22)19-24-26(35-32)18-23(21-34-38(5,6)7)25(20-33)29(24)37-40(11,12)13/h18,20,22,27-28H,14-17,19,21H2,1-13H3
InChIKeyWCFRMJURENDOMX-UHFFFAOYSA-N
MW605.05 g/mol
LogP8.83
Rot. Bonds8

About 4,4,7,8a-tetramethyl-3,4'-bis(trimethylsilyloxy)-6'-(trimethylsilyloxymethyl)spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-5'-carbaldehyde

4,4,7,8a-tetramethyl-3,4'-bis(trimethylsilyloxy)-6'-(trimethylsilyloxymethyl)spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-5'-carbaldehyde (PubChem CID 10100196) has the molecular formula C32H56O5Si3 and a molecular weight of 605.05 g/mol. Its IUPAC name is 4,4,7,8a-tetramethyl-3,4'-bis(trimethylsilyloxy)-6'-(trimethylsilyloxymethyl)spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-5'-carbaldehyde.

Molecular Properties

Compound Name4,4,7,8a-tetramethyl-3,4'-bis(trimethylsilyloxy)-6'-(trimethylsilyloxymethyl)spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-5'-carbaldehyde
PubChem CID10100196
Molecular FormulaC32H56O5Si3
Molecular Weight605.05 g/mol
Exact Mass604.34
IUPAC Name4,4,7,8a-tetramethyl-3,4'-bis(trimethylsilyloxy)-6'-(trimethylsilyloxymethyl)spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-5'-carbaldehyde
SMILESCC1CCC2C(C)(C)C(O[Si](C)(C)C)CCC2(C)C12Cc1c(cc(CO[Si](C)(C)C)c(C=O)c1O[Si](C)(C)C)O2
InChIInChI=1S/C32H56O5Si3/c1-22-14-15-27-30(2,3)28(36-39(8,9)10)16-17-31(27,4)32(22)19-24-26(35-32)18-23(21-34-38(5,6)7)25(20-33)29(24)37-40(11,12)13/h18,20,22,27-28H,14-17,19,21H2,1-13H3
InChIKeyWCFRMJURENDOMX-UHFFFAOYSA-N
XLogP8.83
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.05
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4,4,7,8a-tetramethyl-3,4'-bis(trimethylsilyloxy)-6'-(trimethylsilyloxymethyl)spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-5'-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4,7,8a-tetramethyl-3,4'-bis(trimethylsilyloxy)-6'-(trimethylsilyloxymethyl)spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-5'-carbaldehyde?
The IUPAC name of 4,4,7,8a-tetramethyl-3,4'-bis(trimethylsilyloxy)-6'-(trimethylsilyloxymethyl)spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-5'-carbaldehyde (CID 10100196) is 4,4,7,8a-tetramethyl-3,4'-bis(trimethylsilyloxy)-6'-(trimethylsilyloxymethyl)spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-5'-carbaldehyde.
What is the SMILES notation for 4,4,7,8a-tetramethyl-3,4'-bis(trimethylsilyloxy)-6'-(trimethylsilyloxymethyl)spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-5'-carbaldehyde?
The canonical SMILES for 4,4,7,8a-tetramethyl-3,4'-bis(trimethylsilyloxy)-6'-(trimethylsilyloxymethyl)spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-5'-carbaldehyde is CC1CCC2C(C)(C)C(O[Si](C)(C)C)CCC2(C)C12Cc1c(cc(CO[Si](C)(C)C)c(C=O)c1O[Si](C)(C)C)O2.
What is the InChIKey of 4,4,7,8a-tetramethyl-3,4'-bis(trimethylsilyloxy)-6'-(trimethylsilyloxymethyl)spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-5'-carbaldehyde?
The InChIKey is WCFRMJURENDOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56O5Si3/c1-22-14-15-27-30(2,3)28(36-39(8,9)10)16-17-31(27,4)32(22)19-24-26(35-32)18-23(21-34-38(5,6)7)25(20-33)29(24)37-40(11,12)13/h18,20,22,27-28H,14-17,19,21H2,1-13H3.
What are the key properties of 4,4,7,8a-tetramethyl-3,4'-bis(trimethylsilyloxy)-6'-(trimethylsilyloxymethyl)spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-5'-carbaldehyde?
4,4,7,8a-tetramethyl-3,4'-bis(trimethylsilyloxy)-6'-(trimethylsilyloxymethyl)spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-5'-carbaldehyde has a molecular weight of 605.05 g/mol, XLogP of 8.83, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,7,8a-tetramethyl-3,4'-bis(trimethylsilyloxy)-6'-(trimethylsilyloxymethyl)spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-5'-carbaldehyde is sourced from PubChem (CID 10100196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).