(E,6R)-6-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxyhept-2-enoic acid

C25H50O6Si2 — CID 155725461

IUPAC(E,6R)-6-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxyhept-2-enoic acid
SMILESC[C@H](CC/C=C/C(=O)O)O[C@@H]1O[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H50O6Si2/c1-18(15-13-14-16-22(26)27)28-23-21(31-33(11,12)25(6,7)8)17-20(19(2)29-23)30-32(9,10)24(3,4)5/h14,16,18-21,23H,13,15,17H2,1-12H3,(H,26,27)/b16-14+/t18-,19+,20-,21-,23-/m1/s1
InChIKeyJWVBXXUNTPSVGX-XUAZKPKSSA-N
MW502.84 g/mol
LogP6.73
Rot. Bonds10

About (E,6R)-6-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxyhept-2-enoic acid

(E,6R)-6-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxyhept-2-enoic acid (PubChem CID 155725461) has the molecular formula C25H50O6Si2 and a molecular weight of 502.84 g/mol. Its IUPAC name is (E,6R)-6-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxyhept-2-enoic acid.

Molecular Properties

Compound Name(E,6R)-6-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxyhept-2-enoic acid
PubChem CID155725461
Molecular FormulaC25H50O6Si2
Molecular Weight502.84 g/mol
Exact Mass502.31
IUPAC Name(E,6R)-6-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxyhept-2-enoic acid
SMILESC[C@H](CC/C=C/C(=O)O)O[C@@H]1O[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H50O6Si2/c1-18(15-13-14-16-22(26)27)28-23-21(31-33(11,12)25(6,7)8)17-20(19(2)29-23)30-32(9,10)24(3,4)5/h14,16,18-21,23H,13,15,17H2,1-12H3,(H,26,27)/b16-14+/t18-,19+,20-,21-,23-/m1/s1
InChIKeyJWVBXXUNTPSVGX-XUAZKPKSSA-N
XLogP6.73
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.84
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E,6R)-6-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxyhept-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E,6R)-6-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxyhept-2-enoic acid?
The IUPAC name of (E,6R)-6-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxyhept-2-enoic acid (CID 155725461) is (E,6R)-6-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxyhept-2-enoic acid.
What is the SMILES notation for (E,6R)-6-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxyhept-2-enoic acid?
The canonical SMILES for (E,6R)-6-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxyhept-2-enoic acid is C[C@H](CC/C=C/C(=O)O)O[C@@H]1O[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,6R)-6-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxyhept-2-enoic acid?
The InChIKey is JWVBXXUNTPSVGX-XUAZKPKSSA-N. The full InChI is InChI=1S/C25H50O6Si2/c1-18(15-13-14-16-22(26)27)28-23-21(31-33(11,12)25(6,7)8)17-20(19(2)29-23)30-32(9,10)24(3,4)5/h14,16,18-21,23H,13,15,17H2,1-12H3,(H,26,27)/b16-14+/t18-,19+,20-,21-,23-/m1/s1.
What are the key properties of (E,6R)-6-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxyhept-2-enoic acid?
(E,6R)-6-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxyhept-2-enoic acid has a molecular weight of 502.84 g/mol, XLogP of 6.73, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6R)-6-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxyhept-2-enoic acid is sourced from PubChem (CID 155725461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).