ethyl (4S)-7-[tert-butyl(diphenyl)silyl]oxy-4-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]heptanoate

C33H50O6Si — CID 10745650

IUPACethyl (4S)-7-[tert-butyl(diphenyl)silyl]oxy-4-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]heptanoate
SMILESCCOC(=O)CC[C@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[C@@H](CC)[C@H]1COC(C)(C)O1
InChIInChI=1S/C33H50O6Si/c1-8-29(30-25-36-33(6,7)39-30)38-26(22-23-31(34)35-9-2)17-16-24-37-40(32(3,4)5,27-18-12-10-13-19-27)28-20-14-11-15-21-28/h10-15,18-21,26,29-30H,8-9,16-17,22-25H2,1-7H3/t26-,29-,30+/m0/s1
InChIKeyMFZFVJDQEDGHCP-BHBSRLOASA-N
MW570.84 g/mol
LogP6.00
Rot. Bonds15

About ethyl (4S)-7-[tert-butyl(diphenyl)silyl]oxy-4-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]heptanoate

ethyl (4S)-7-[tert-butyl(diphenyl)silyl]oxy-4-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]heptanoate (PubChem CID 10745650) has the molecular formula C33H50O6Si and a molecular weight of 570.84 g/mol. Its IUPAC name is ethyl (4S)-7-[tert-butyl(diphenyl)silyl]oxy-4-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]heptanoate.

Molecular Properties

Compound Nameethyl (4S)-7-[tert-butyl(diphenyl)silyl]oxy-4-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]heptanoate
PubChem CID10745650
Molecular FormulaC33H50O6Si
Molecular Weight570.84 g/mol
Exact Mass570.34
IUPAC Nameethyl (4S)-7-[tert-butyl(diphenyl)silyl]oxy-4-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]heptanoate
SMILESCCOC(=O)CC[C@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[C@@H](CC)[C@H]1COC(C)(C)O1
InChIInChI=1S/C33H50O6Si/c1-8-29(30-25-36-33(6,7)39-30)38-26(22-23-31(34)35-9-2)17-16-24-37-40(32(3,4)5,27-18-12-10-13-19-27)28-20-14-11-15-21-28/h10-15,18-21,26,29-30H,8-9,16-17,22-25H2,1-7H3/t26-,29-,30+/m0/s1
InChIKeyMFZFVJDQEDGHCP-BHBSRLOASA-N
XLogP6.00
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.84
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-7-[tert-butyl(diphenyl)silyl]oxy-4-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]heptanoate?
The IUPAC name of ethyl (4S)-7-[tert-butyl(diphenyl)silyl]oxy-4-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]heptanoate (CID 10745650) is ethyl (4S)-7-[tert-butyl(diphenyl)silyl]oxy-4-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]heptanoate.
What is the SMILES notation for ethyl (4S)-7-[tert-butyl(diphenyl)silyl]oxy-4-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]heptanoate?
The canonical SMILES for ethyl (4S)-7-[tert-butyl(diphenyl)silyl]oxy-4-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]heptanoate is CCOC(=O)CC[C@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[C@@H](CC)[C@H]1COC(C)(C)O1.
What is the InChIKey of ethyl (4S)-7-[tert-butyl(diphenyl)silyl]oxy-4-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]heptanoate?
The InChIKey is MFZFVJDQEDGHCP-BHBSRLOASA-N. The full InChI is InChI=1S/C33H50O6Si/c1-8-29(30-25-36-33(6,7)39-30)38-26(22-23-31(34)35-9-2)17-16-24-37-40(32(3,4)5,27-18-12-10-13-19-27)28-20-14-11-15-21-28/h10-15,18-21,26,29-30H,8-9,16-17,22-25H2,1-7H3/t26-,29-,30+/m0/s1.
What are the key properties of ethyl (4S)-7-[tert-butyl(diphenyl)silyl]oxy-4-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]heptanoate?
ethyl (4S)-7-[tert-butyl(diphenyl)silyl]oxy-4-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]heptanoate has a molecular weight of 570.84 g/mol, XLogP of 6.00, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-7-[tert-butyl(diphenyl)silyl]oxy-4-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]heptanoate is sourced from PubChem (CID 10745650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).