3-[(1'S,3'aS,4'S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-4'-yl]propanal

C21H38O4Si — CID 10619944

IUPAC3-[(1'S,3'aS,4'S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-4'-yl]propanal
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2[C@H](CCC=O)C3(CC[C@]12C)OCCO3
InChIInChI=1S/C21H38O4Si/c1-19(2,3)26(5,6)25-18-10-9-16-17(8-7-13-22)21(23-14-15-24-21)12-11-20(16,18)4/h13,16-18H,7-12,14-15H2,1-6H3/t16-,17-,18-,20-/m0/s1
InChIKeyACGWPRYPHMDYJF-JPLJXNOCSA-N
MW382.62 g/mol
LogP4.93
Rot. Bonds5

About 3-[(1'S,3'aS,4'S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-4'-yl]propanal

3-[(1'S,3'aS,4'S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-4'-yl]propanal (PubChem CID 10619944) has the molecular formula C21H38O4Si and a molecular weight of 382.62 g/mol. Its IUPAC name is 3-[(1'S,3'aS,4'S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-4'-yl]propanal.

Molecular Properties

Compound Name3-[(1'S,3'aS,4'S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-4'-yl]propanal
PubChem CID10619944
Molecular FormulaC21H38O4Si
Molecular Weight382.62 g/mol
Exact Mass382.25
IUPAC Name3-[(1'S,3'aS,4'S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-4'-yl]propanal
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2[C@H](CCC=O)C3(CC[C@]12C)OCCO3
InChIInChI=1S/C21H38O4Si/c1-19(2,3)26(5,6)25-18-10-9-16-17(8-7-13-22)21(23-14-15-24-21)12-11-20(16,18)4/h13,16-18H,7-12,14-15H2,1-6H3/t16-,17-,18-,20-/m0/s1
InChIKeyACGWPRYPHMDYJF-JPLJXNOCSA-N
XLogP4.93
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.62
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(1'S,3'aS,4'S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-4'-yl]propanal with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1'S,3'aS,4'S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-4'-yl]propanal?
The IUPAC name of 3-[(1'S,3'aS,4'S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-4'-yl]propanal (CID 10619944) is 3-[(1'S,3'aS,4'S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-4'-yl]propanal.
What is the SMILES notation for 3-[(1'S,3'aS,4'S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-4'-yl]propanal?
The canonical SMILES for 3-[(1'S,3'aS,4'S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-4'-yl]propanal is CC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2[C@H](CCC=O)C3(CC[C@]12C)OCCO3.
What is the InChIKey of 3-[(1'S,3'aS,4'S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-4'-yl]propanal?
The InChIKey is ACGWPRYPHMDYJF-JPLJXNOCSA-N. The full InChI is InChI=1S/C21H38O4Si/c1-19(2,3)26(5,6)25-18-10-9-16-17(8-7-13-22)21(23-14-15-24-21)12-11-20(16,18)4/h13,16-18H,7-12,14-15H2,1-6H3/t16-,17-,18-,20-/m0/s1.
What are the key properties of 3-[(1'S,3'aS,4'S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-4'-yl]propanal?
3-[(1'S,3'aS,4'S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-4'-yl]propanal has a molecular weight of 382.62 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1'S,3'aS,4'S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-4'-yl]propanal is sourced from PubChem (CID 10619944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).