ethyl (E)-3-[(4S,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate

C24H48O6Si2 — CID 135014566

IUPACethyl (E)-3-[(4S,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@@H]1OC(C)(C)O[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H48O6Si2/c1-14-26-20(25)16-15-18-21(29-24(8,9)28-18)19(30-32(12,13)23(5,6)7)17-27-31(10,11)22(2,3)4/h15-16,18-19,21H,14,17H2,1-13H3/b16-15+/t18-,19+,21-/m0/s1
InChIKeyPABXCOTYMDSAAO-UNISFMFKSA-N
MW488.81 g/mol
LogP6.04
Rot. Bonds9

About ethyl (E)-3-[(4S,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate

ethyl (E)-3-[(4S,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate (PubChem CID 135014566) has the molecular formula C24H48O6Si2 and a molecular weight of 488.81 g/mol. Its IUPAC name is ethyl (E)-3-[(4S,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(4S,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
PubChem CID135014566
Molecular FormulaC24H48O6Si2
Molecular Weight488.81 g/mol
Exact Mass488.30
IUPAC Nameethyl (E)-3-[(4S,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@@H]1OC(C)(C)O[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H48O6Si2/c1-14-26-20(25)16-15-18-21(29-24(8,9)28-18)19(30-32(12,13)23(5,6)7)17-27-31(10,11)22(2,3)4/h15-16,18-19,21H,14,17H2,1-13H3/b16-15+/t18-,19+,21-/m0/s1
InChIKeyPABXCOTYMDSAAO-UNISFMFKSA-N
XLogP6.04
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.81
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(4S,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(4S,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate (CID 135014566) is ethyl (E)-3-[(4S,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(4S,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(4S,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate is CCOC(=O)/C=C/[C@@H]1OC(C)(C)O[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (E)-3-[(4S,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The InChIKey is PABXCOTYMDSAAO-UNISFMFKSA-N. The full InChI is InChI=1S/C24H48O6Si2/c1-14-26-20(25)16-15-18-21(29-24(8,9)28-18)19(30-32(12,13)23(5,6)7)17-27-31(10,11)22(2,3)4/h15-16,18-19,21H,14,17H2,1-13H3/b16-15+/t18-,19+,21-/m0/s1.
What are the key properties of ethyl (E)-3-[(4S,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
ethyl (E)-3-[(4S,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate has a molecular weight of 488.81 g/mol, XLogP of 6.04, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(4S,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate is sourced from PubChem (CID 135014566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).