[(4S,5S)-9,9-dimethoxy-4-methylnon-1-en-5-yl] 4-[tert-butyl(diphenyl)silyl]oxybutanoate

C32H48O5Si — CID 135074849

IUPAC[(4S,5S)-9,9-dimethoxy-4-methylnon-1-en-5-yl] 4-[tert-butyl(diphenyl)silyl]oxybutanoate
SMILESC=CC[C@H](C)[C@H](CCCC(OC)OC)OC(=O)CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C32H48O5Si/c1-8-17-26(2)29(22-15-24-31(34-6)35-7)37-30(33)23-16-25-36-38(32(3,4)5,27-18-11-9-12-19-27)28-20-13-10-14-21-28/h8-14,18-21,26,29,31H,1,15-17,22-25H2,2-7H3/t26-,29-/m0/s1
InChIKeyZLJHMFWWOKVRSO-WNJJXGMVSA-N
MW540.82 g/mol
LogP6.26
Rot. Bonds17

About [(4S,5S)-9,9-dimethoxy-4-methylnon-1-en-5-yl] 4-[tert-butyl(diphenyl)silyl]oxybutanoate

[(4S,5S)-9,9-dimethoxy-4-methylnon-1-en-5-yl] 4-[tert-butyl(diphenyl)silyl]oxybutanoate (PubChem CID 135074849) has the molecular formula C32H48O5Si and a molecular weight of 540.82 g/mol. Its IUPAC name is [(4S,5S)-9,9-dimethoxy-4-methylnon-1-en-5-yl] 4-[tert-butyl(diphenyl)silyl]oxybutanoate.

Molecular Properties

Compound Name[(4S,5S)-9,9-dimethoxy-4-methylnon-1-en-5-yl] 4-[tert-butyl(diphenyl)silyl]oxybutanoate
PubChem CID135074849
Molecular FormulaC32H48O5Si
Molecular Weight540.82 g/mol
Exact Mass540.33
IUPAC Name[(4S,5S)-9,9-dimethoxy-4-methylnon-1-en-5-yl] 4-[tert-butyl(diphenyl)silyl]oxybutanoate
SMILESC=CC[C@H](C)[C@H](CCCC(OC)OC)OC(=O)CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C32H48O5Si/c1-8-17-26(2)29(22-15-24-31(34-6)35-7)37-30(33)23-16-25-36-38(32(3,4)5,27-18-11-9-12-19-27)28-20-13-10-14-21-28/h8-14,18-21,26,29,31H,1,15-17,22-25H2,2-7H3/t26-,29-/m0/s1
InChIKeyZLJHMFWWOKVRSO-WNJJXGMVSA-N
XLogP6.26
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.82
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-9,9-dimethoxy-4-methylnon-1-en-5-yl] 4-[tert-butyl(diphenyl)silyl]oxybutanoate?
The IUPAC name of [(4S,5S)-9,9-dimethoxy-4-methylnon-1-en-5-yl] 4-[tert-butyl(diphenyl)silyl]oxybutanoate (CID 135074849) is [(4S,5S)-9,9-dimethoxy-4-methylnon-1-en-5-yl] 4-[tert-butyl(diphenyl)silyl]oxybutanoate.
What is the SMILES notation for [(4S,5S)-9,9-dimethoxy-4-methylnon-1-en-5-yl] 4-[tert-butyl(diphenyl)silyl]oxybutanoate?
The canonical SMILES for [(4S,5S)-9,9-dimethoxy-4-methylnon-1-en-5-yl] 4-[tert-butyl(diphenyl)silyl]oxybutanoate is C=CC[C@H](C)[C@H](CCCC(OC)OC)OC(=O)CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [(4S,5S)-9,9-dimethoxy-4-methylnon-1-en-5-yl] 4-[tert-butyl(diphenyl)silyl]oxybutanoate?
The InChIKey is ZLJHMFWWOKVRSO-WNJJXGMVSA-N. The full InChI is InChI=1S/C32H48O5Si/c1-8-17-26(2)29(22-15-24-31(34-6)35-7)37-30(33)23-16-25-36-38(32(3,4)5,27-18-11-9-12-19-27)28-20-13-10-14-21-28/h8-14,18-21,26,29,31H,1,15-17,22-25H2,2-7H3/t26-,29-/m0/s1.
What are the key properties of [(4S,5S)-9,9-dimethoxy-4-methylnon-1-en-5-yl] 4-[tert-butyl(diphenyl)silyl]oxybutanoate?
[(4S,5S)-9,9-dimethoxy-4-methylnon-1-en-5-yl] 4-[tert-butyl(diphenyl)silyl]oxybutanoate has a molecular weight of 540.82 g/mol, XLogP of 6.26, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-9,9-dimethoxy-4-methylnon-1-en-5-yl] 4-[tert-butyl(diphenyl)silyl]oxybutanoate is sourced from PubChem (CID 135074849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).