3-[tert-butyl(dimethyl)silyl]oxypropyl (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoate

C27H57IO5Si3 — CID 101166346

IUPAC3-[tert-butyl(dimethyl)silyl]oxypropyl (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoate
SMILESCC(C)(C)[Si](C)(C)OCCCOC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](/C=C/I)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H57IO5Si3/c1-25(2,3)34(10,11)31-20-16-19-30-24(29)21-23(33-36(14,15)27(7,8)9)22(17-18-28)32-35(12,13)26(4,5)6/h17-18,22-23H,16,19-21H2,1-15H3/b18-17+/t22-,23-/m0/s1
InChIKeyXWRZDUGABJGQSK-ZRPIXQTESA-N
MW672.91 g/mol
LogP9.06
Rot. Bonds13

About 3-[tert-butyl(dimethyl)silyl]oxypropyl (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoate

3-[tert-butyl(dimethyl)silyl]oxypropyl (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoate (PubChem CID 101166346) has the molecular formula C27H57IO5Si3 and a molecular weight of 672.91 g/mol. Its IUPAC name is 3-[tert-butyl(dimethyl)silyl]oxypropyl (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoate.

Molecular Properties

Compound Name3-[tert-butyl(dimethyl)silyl]oxypropyl (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoate
PubChem CID101166346
Molecular FormulaC27H57IO5Si3
Molecular Weight672.91 g/mol
Exact Mass672.26
IUPAC Name3-[tert-butyl(dimethyl)silyl]oxypropyl (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoate
SMILESCC(C)(C)[Si](C)(C)OCCCOC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](/C=C/I)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H57IO5Si3/c1-25(2,3)34(10,11)31-20-16-19-30-24(29)21-23(33-36(14,15)27(7,8)9)22(17-18-28)32-35(12,13)26(4,5)6/h17-18,22-23H,16,19-21H2,1-15H3/b18-17+/t22-,23-/m0/s1
InChIKeyXWRZDUGABJGQSK-ZRPIXQTESA-N
XLogP9.06
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.91
LogP ≤ 59.06
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': 'iodine', 'substructure': 'N/A'}

Analyze 3-[tert-butyl(dimethyl)silyl]oxypropyl (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoate with MolForge

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

Launch Full Analysis

Related Compounds

(E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoic acid
CID 10864017
[(2R)-4-oxobutan-2-yl] (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoate
CID 11124647
[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoate
CID 11966878
ethyl (E,3S)-3-[diethyl(propan-2-yl)silyl]oxy-6-iodohex-5-enoate
CID 11315885
[(2R)-4,4-dimethoxybutan-2-yl] (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enoate
CID 24766119
[(2R)-4-oxobutan-2-yl] (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enoate
CID 24766120
[(2R,5R)-5-[tert-butyl(dimethyl)silyl]oxyhept-6-en-2-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate
CID 44190403
[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl] (4S)-4-[tert-butyl(dimethyl)silyl]oxyhept-6-enoate
CID 53381042
[(2R)-5-hydroxypentan-2-yl] (E,3S)-5-iodo-3-tri(propan-2-yl)silyloxypent-4-enoate
CID 66552943
[(2R)-5-oxopentan-2-yl] (E,3S)-5-iodo-3-tri(propan-2-yl)silyloxypent-4-enoate
CID 66552944
2-trimethylsilylethyl (2S,3R,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydro-2H-pyran-2-carboxylate
CID 71583229
[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoate
CID 101166345

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxypropyl (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoate?
The IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxypropyl (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoate (CID 101166346) is 3-[tert-butyl(dimethyl)silyl]oxypropyl (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoate.
What is the SMILES notation for 3-[tert-butyl(dimethyl)silyl]oxypropyl (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoate?
The canonical SMILES for 3-[tert-butyl(dimethyl)silyl]oxypropyl (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoate is CC(C)(C)[Si](C)(C)OCCCOC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](/C=C/I)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 3-[tert-butyl(dimethyl)silyl]oxypropyl (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoate?
The InChIKey is XWRZDUGABJGQSK-ZRPIXQTESA-N. The full InChI is InChI=1S/C27H57IO5Si3/c1-25(2,3)34(10,11)31-20-16-19-30-24(29)21-23(33-36(14,15)27(7,8)9)22(17-18-28)32-35(12,13)26(4,5)6/h17-18,22-23H,16,19-21H2,1-15H3/b18-17+/t22-,23-/m0/s1.
What are the key properties of 3-[tert-butyl(dimethyl)silyl]oxypropyl (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoate?
3-[tert-butyl(dimethyl)silyl]oxypropyl (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoate has a molecular weight of 672.91 g/mol, XLogP of 9.06, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(dimethyl)silyl]oxypropyl (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoate is sourced from PubChem (CID 101166346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).