2-[(1R,2R,6S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-6,7,9,9-tetramethyl-7-bicyclo[4.2.1]nonanyl]acetaldehyde

C21H40O2Si — CID 10473238

IUPAC2-[(1R,2R,6S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-6,7,9,9-tetramethyl-7-bicyclo[4.2.1]nonanyl]acetaldehyde
SMILESCC1(C)[C@H]2C[C@@](C)(CC=O)[C@]1(C)CCC[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H40O2Si/c1-18(2,3)24(8,9)23-17-11-10-12-21(7)19(4,5)16(17)15-20(21,6)13-14-22/h14,16-17H,10-13,15H2,1-9H3/t16-,17+,20+,21+/m0/s1
InChIKeyDMSPKSCMHDRJMO-XWDORNJCSA-N
MW352.64 g/mol
LogP6.21
Rot. Bonds4

About 2-[(1R,2R,6S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-6,7,9,9-tetramethyl-7-bicyclo[4.2.1]nonanyl]acetaldehyde

2-[(1R,2R,6S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-6,7,9,9-tetramethyl-7-bicyclo[4.2.1]nonanyl]acetaldehyde (PubChem CID 10473238) has the molecular formula C21H40O2Si and a molecular weight of 352.64 g/mol. Its IUPAC name is 2-[(1R,2R,6S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-6,7,9,9-tetramethyl-7-bicyclo[4.2.1]nonanyl]acetaldehyde.

Molecular Properties

Compound Name2-[(1R,2R,6S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-6,7,9,9-tetramethyl-7-bicyclo[4.2.1]nonanyl]acetaldehyde
PubChem CID10473238
Molecular FormulaC21H40O2Si
Molecular Weight352.64 g/mol
Exact Mass352.28
IUPAC Name2-[(1R,2R,6S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-6,7,9,9-tetramethyl-7-bicyclo[4.2.1]nonanyl]acetaldehyde
SMILESCC1(C)[C@H]2C[C@@](C)(CC=O)[C@]1(C)CCC[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H40O2Si/c1-18(2,3)24(8,9)23-17-11-10-12-21(7)19(4,5)16(17)15-20(21,6)13-14-22/h14,16-17H,10-13,15H2,1-9H3/t16-,17+,20+,21+/m0/s1
InChIKeyDMSPKSCMHDRJMO-XWDORNJCSA-N
XLogP6.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.64
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,6S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-6,7,9,9-tetramethyl-7-bicyclo[4.2.1]nonanyl]acetaldehyde?
The IUPAC name of 2-[(1R,2R,6S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-6,7,9,9-tetramethyl-7-bicyclo[4.2.1]nonanyl]acetaldehyde (CID 10473238) is 2-[(1R,2R,6S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-6,7,9,9-tetramethyl-7-bicyclo[4.2.1]nonanyl]acetaldehyde.
What is the SMILES notation for 2-[(1R,2R,6S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-6,7,9,9-tetramethyl-7-bicyclo[4.2.1]nonanyl]acetaldehyde?
The canonical SMILES for 2-[(1R,2R,6S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-6,7,9,9-tetramethyl-7-bicyclo[4.2.1]nonanyl]acetaldehyde is CC1(C)[C@H]2C[C@@](C)(CC=O)[C@]1(C)CCC[C@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-[(1R,2R,6S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-6,7,9,9-tetramethyl-7-bicyclo[4.2.1]nonanyl]acetaldehyde?
The InChIKey is DMSPKSCMHDRJMO-XWDORNJCSA-N. The full InChI is InChI=1S/C21H40O2Si/c1-18(2,3)24(8,9)23-17-11-10-12-21(7)19(4,5)16(17)15-20(21,6)13-14-22/h14,16-17H,10-13,15H2,1-9H3/t16-,17+,20+,21+/m0/s1.
What are the key properties of 2-[(1R,2R,6S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-6,7,9,9-tetramethyl-7-bicyclo[4.2.1]nonanyl]acetaldehyde?
2-[(1R,2R,6S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-6,7,9,9-tetramethyl-7-bicyclo[4.2.1]nonanyl]acetaldehyde has a molecular weight of 352.64 g/mol, XLogP of 6.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,6S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-6,7,9,9-tetramethyl-7-bicyclo[4.2.1]nonanyl]acetaldehyde is sourced from PubChem (CID 10473238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).