2-[(2S,3S,5Z)-3-[tert-butyl(dimethyl)silyl]oxy-3,4,7,8-tetrahydro-2H-oxocin-2-yl]acetaldehyde

C15H28O3Si — CID 10913071

IUPAC2-[(2S,3S,5Z)-3-[tert-butyl(dimethyl)silyl]oxy-3,4,7,8-tetrahydro-2H-oxocin-2-yl]acetaldehyde
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C/C=C\CCO[C@H]1CC=O
InChIInChI=1S/C15H28O3Si/c1-15(2,3)19(4,5)18-14-9-7-6-8-12-17-13(14)10-11-16/h6-7,11,13-14H,8-10,12H2,1-5H3/b7-6-/t13-,14-/m0/s1
InChIKeyZRDTWPCKEWRQHQ-KFBXHMBNSA-N
MW284.47 g/mol
LogP3.70
Rot. Bonds4

About 2-[(2S,3S,5Z)-3-[tert-butyl(dimethyl)silyl]oxy-3,4,7,8-tetrahydro-2H-oxocin-2-yl]acetaldehyde

2-[(2S,3S,5Z)-3-[tert-butyl(dimethyl)silyl]oxy-3,4,7,8-tetrahydro-2H-oxocin-2-yl]acetaldehyde (PubChem CID 10913071) has the molecular formula C15H28O3Si and a molecular weight of 284.47 g/mol. Its IUPAC name is 2-[(2S,3S,5Z)-3-[tert-butyl(dimethyl)silyl]oxy-3,4,7,8-tetrahydro-2H-oxocin-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(2S,3S,5Z)-3-[tert-butyl(dimethyl)silyl]oxy-3,4,7,8-tetrahydro-2H-oxocin-2-yl]acetaldehyde
PubChem CID10913071
Molecular FormulaC15H28O3Si
Molecular Weight284.47 g/mol
Exact Mass284.18
IUPAC Name2-[(2S,3S,5Z)-3-[tert-butyl(dimethyl)silyl]oxy-3,4,7,8-tetrahydro-2H-oxocin-2-yl]acetaldehyde
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C/C=C\CCO[C@H]1CC=O
InChIInChI=1S/C15H28O3Si/c1-15(2,3)19(4,5)18-14-9-7-6-8-12-17-13(14)10-11-16/h6-7,11,13-14H,8-10,12H2,1-5H3/b7-6-/t13-,14-/m0/s1
InChIKeyZRDTWPCKEWRQHQ-KFBXHMBNSA-N
XLogP3.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.47
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,5Z)-3-[tert-butyl(dimethyl)silyl]oxy-3,4,7,8-tetrahydro-2H-oxocin-2-yl]acetaldehyde?
The IUPAC name of 2-[(2S,3S,5Z)-3-[tert-butyl(dimethyl)silyl]oxy-3,4,7,8-tetrahydro-2H-oxocin-2-yl]acetaldehyde (CID 10913071) is 2-[(2S,3S,5Z)-3-[tert-butyl(dimethyl)silyl]oxy-3,4,7,8-tetrahydro-2H-oxocin-2-yl]acetaldehyde.
What is the SMILES notation for 2-[(2S,3S,5Z)-3-[tert-butyl(dimethyl)silyl]oxy-3,4,7,8-tetrahydro-2H-oxocin-2-yl]acetaldehyde?
The canonical SMILES for 2-[(2S,3S,5Z)-3-[tert-butyl(dimethyl)silyl]oxy-3,4,7,8-tetrahydro-2H-oxocin-2-yl]acetaldehyde is CC(C)(C)[Si](C)(C)O[C@H]1C/C=C\CCO[C@H]1CC=O.
What is the InChIKey of 2-[(2S,3S,5Z)-3-[tert-butyl(dimethyl)silyl]oxy-3,4,7,8-tetrahydro-2H-oxocin-2-yl]acetaldehyde?
The InChIKey is ZRDTWPCKEWRQHQ-KFBXHMBNSA-N. The full InChI is InChI=1S/C15H28O3Si/c1-15(2,3)19(4,5)18-14-9-7-6-8-12-17-13(14)10-11-16/h6-7,11,13-14H,8-10,12H2,1-5H3/b7-6-/t13-,14-/m0/s1.
What are the key properties of 2-[(2S,3S,5Z)-3-[tert-butyl(dimethyl)silyl]oxy-3,4,7,8-tetrahydro-2H-oxocin-2-yl]acetaldehyde?
2-[(2S,3S,5Z)-3-[tert-butyl(dimethyl)silyl]oxy-3,4,7,8-tetrahydro-2H-oxocin-2-yl]acetaldehyde has a molecular weight of 284.47 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,5Z)-3-[tert-butyl(dimethyl)silyl]oxy-3,4,7,8-tetrahydro-2H-oxocin-2-yl]acetaldehyde is sourced from PubChem (CID 10913071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).