ethyl (E,4R,5R,7R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-dihydroxy-4-(2-hydroxyethyl)oct-2-enoate

C24H50O7Si2 — CID 25137601

IUPACethyl (E,4R,5R,7R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-dihydroxy-4-(2-hydroxyethyl)oct-2-enoate
SMILESCCOC(=O)/C=C/[C@](O)(CCO)[C@H](O)C[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H50O7Si2/c1-12-29-21(27)13-14-24(28,15-16-25)20(26)17-19(31-33(10,11)23(5,6)7)18-30-32(8,9)22(2,3)4/h13-14,19-20,25-26,28H,12,15-18H2,1-11H3/b14-13+/t19-,20-,24+/m1/s1
InChIKeyLAMGKTOTDPFARJ-LKHIJISUSA-N
MW506.83 g/mol
LogP4.38
Rot. Bonds13

About ethyl (E,4R,5R,7R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-dihydroxy-4-(2-hydroxyethyl)oct-2-enoate

ethyl (E,4R,5R,7R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-dihydroxy-4-(2-hydroxyethyl)oct-2-enoate (PubChem CID 25137601) has the molecular formula C24H50O7Si2 and a molecular weight of 506.83 g/mol. Its IUPAC name is ethyl (E,4R,5R,7R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-dihydroxy-4-(2-hydroxyethyl)oct-2-enoate.

Molecular Properties

Compound Nameethyl (E,4R,5R,7R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-dihydroxy-4-(2-hydroxyethyl)oct-2-enoate
PubChem CID25137601
Molecular FormulaC24H50O7Si2
Molecular Weight506.83 g/mol
Exact Mass506.31
IUPAC Nameethyl (E,4R,5R,7R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-dihydroxy-4-(2-hydroxyethyl)oct-2-enoate
SMILESCCOC(=O)/C=C/[C@](O)(CCO)[C@H](O)C[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H50O7Si2/c1-12-29-21(27)13-14-24(28,15-16-25)20(26)17-19(31-33(10,11)23(5,6)7)18-30-32(8,9)22(2,3)4/h13-14,19-20,25-26,28H,12,15-18H2,1-11H3/b14-13+/t19-,20-,24+/m1/s1
InChIKeyLAMGKTOTDPFARJ-LKHIJISUSA-N
XLogP4.38
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.83
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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,4R,5R,7R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-dihydroxy-4-(2-hydroxyethyl)oct-2-enoate?
The IUPAC name of ethyl (E,4R,5R,7R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-dihydroxy-4-(2-hydroxyethyl)oct-2-enoate (CID 25137601) is ethyl (E,4R,5R,7R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-dihydroxy-4-(2-hydroxyethyl)oct-2-enoate.
What is the SMILES notation for ethyl (E,4R,5R,7R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-dihydroxy-4-(2-hydroxyethyl)oct-2-enoate?
The canonical SMILES for ethyl (E,4R,5R,7R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-dihydroxy-4-(2-hydroxyethyl)oct-2-enoate is CCOC(=O)/C=C/[C@](O)(CCO)[C@H](O)C[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,4R,5R,7R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-dihydroxy-4-(2-hydroxyethyl)oct-2-enoate?
The InChIKey is LAMGKTOTDPFARJ-LKHIJISUSA-N. The full InChI is InChI=1S/C24H50O7Si2/c1-12-29-21(27)13-14-24(28,15-16-25)20(26)17-19(31-33(10,11)23(5,6)7)18-30-32(8,9)22(2,3)4/h13-14,19-20,25-26,28H,12,15-18H2,1-11H3/b14-13+/t19-,20-,24+/m1/s1.
What are the key properties of ethyl (E,4R,5R,7R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-dihydroxy-4-(2-hydroxyethyl)oct-2-enoate?
ethyl (E,4R,5R,7R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-dihydroxy-4-(2-hydroxyethyl)oct-2-enoate has a molecular weight of 506.83 g/mol, XLogP of 4.38, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4R,5R,7R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-dihydroxy-4-(2-hydroxyethyl)oct-2-enoate is sourced from PubChem (CID 25137601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).