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

C18H37IO4Si2 — CID 10864017

IUPAC(E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoic acid
SMILESCC(C)(C)[Si](C)(C)O[C@@H](/C=C/I)[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H37IO4Si2/c1-17(2,3)24(7,8)22-14(11-12-19)15(13-16(20)21)23-25(9,10)18(4,5)6/h11-12,14-15H,13H2,1-10H3,(H,20,21)/b12-11+/t14-,15-/m0/s1
InChIKeyBIIXAXWXWJDKRK-NOQIOLJMSA-N
MW500.57 g/mol
LogP6.19
Rot. Bonds8

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

(E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoic acid (PubChem CID 10864017) has the molecular formula C18H37IO4Si2 and a molecular weight of 500.57 g/mol. Its IUPAC name is (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoic acid.

Molecular Properties

Compound Name(E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoic acid
PubChem CID10864017
Molecular FormulaC18H37IO4Si2
Molecular Weight500.57 g/mol
Exact Mass500.13
IUPAC Name(E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoic acid
SMILESCC(C)(C)[Si](C)(C)O[C@@H](/C=C/I)[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H37IO4Si2/c1-17(2,3)24(7,8)22-14(11-12-19)15(13-16(20)21)23-25(9,10)18(4,5)6/h11-12,14-15H,13H2,1-10H3,(H,20,21)/b12-11+/t14-,15-/m0/s1
InChIKeyBIIXAXWXWJDKRK-NOQIOLJMSA-N
XLogP6.19
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.57
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoic acid
CID 10791919
[(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
(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enoic acid
CID 24766118
[(2R)-5-hydroxypentan-2-yl] (E,3S)-5-iodo-3-tri(propan-2-yl)silyloxypent-4-enoate
CID 66552943
[(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
3-[tert-butyl(dimethyl)silyl]oxypropyl (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoate
CID 101166346

Frequently Asked Questions

What is the IUPAC name of (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoic acid?
The IUPAC name of (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoic acid (CID 10864017) is (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoic acid.
What is the SMILES notation for (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoic acid?
The canonical SMILES for (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoic acid is CC(C)(C)[Si](C)(C)O[C@@H](/C=C/I)[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoic acid?
The InChIKey is BIIXAXWXWJDKRK-NOQIOLJMSA-N. The full InChI is InChI=1S/C18H37IO4Si2/c1-17(2,3)24(7,8)22-14(11-12-19)15(13-16(20)21)23-25(9,10)18(4,5)6/h11-12,14-15H,13H2,1-10H3,(H,20,21)/b12-11+/t14-,15-/m0/s1.
What are the key properties of (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoic acid?
(E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoic acid has a molecular weight of 500.57 g/mol, XLogP of 6.19, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoic acid is sourced from PubChem (CID 10864017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).