[(2R)-1-hydroxypropan-2-yl] (E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoate

C22H45IO5Si2 — CID 11801215

IUPAC[(2R)-1-hydroxypropan-2-yl] (E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoate
SMILESC[C@H](CO)OC(=O)CC[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/C22H45IO5Si2/c1-17(16-24)26-20(25)13-12-18(27-29(8,9)21(2,3)4)19(14-15-23)28-30(10,11)22(5,6)7/h14-15,17-19,24H,12-13,16H2,1-11H3/b15-14+/t17-,18+,19-/m1/s1
InChIKeyOUWZDHHYLDQNNJ-LYUXXCLZSA-N
MW572.67 g/mol
LogP6.42
Rot. Bonds11

About [(2R)-1-hydroxypropan-2-yl] (E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoate

[(2R)-1-hydroxypropan-2-yl] (E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoate (PubChem CID 11801215) has the molecular formula C22H45IO5Si2 and a molecular weight of 572.67 g/mol. Its IUPAC name is [(2R)-1-hydroxypropan-2-yl] (E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoate.

Molecular Properties

Compound Name[(2R)-1-hydroxypropan-2-yl] (E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoate
PubChem CID11801215
Molecular FormulaC22H45IO5Si2
Molecular Weight572.67 g/mol
Exact Mass572.19
IUPAC Name[(2R)-1-hydroxypropan-2-yl] (E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoate
SMILESC[C@H](CO)OC(=O)CC[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/C22H45IO5Si2/c1-17(16-24)26-20(25)13-12-18(27-29(8,9)21(2,3)4)19(14-15-23)28-30(10,11)22(5,6)7/h14-15,17-19,24H,12-13,16H2,1-11H3/b15-14+/t17-,18+,19-/m1/s1
InChIKeyOUWZDHHYLDQNNJ-LYUXXCLZSA-N
XLogP6.42
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.67
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4E,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one
CID 10599440
(2R,3S,4E,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one
CID 10599439
[(2R)-1-oxopropan-2-yl] (E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoate
CID 10674584
(E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoic acid
CID 10791919
[(2S,3R)-3-(2-methoxyethoxymethoxy)pent-4-en-2-yl] (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhexanoate
CID 135028262
(5S)-5-[(E,1R,4S,5R)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxyhex-2-enyl]oxolan-2-one
CID 154709337
ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyheptadec-6-enoate
CID 10003495
ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoct-6-enoate
CID 10018686
[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl] (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhexanoate
CID 24770703

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-hydroxypropan-2-yl] (E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoate?
The IUPAC name of [(2R)-1-hydroxypropan-2-yl] (E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoate (CID 11801215) is [(2R)-1-hydroxypropan-2-yl] (E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoate.
What is the SMILES notation for [(2R)-1-hydroxypropan-2-yl] (E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoate?
The canonical SMILES for [(2R)-1-hydroxypropan-2-yl] (E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoate is C[C@H](CO)OC(=O)CC[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 [(2R)-1-hydroxypropan-2-yl] (E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoate?
The InChIKey is OUWZDHHYLDQNNJ-LYUXXCLZSA-N. The full InChI is InChI=1S/C22H45IO5Si2/c1-17(16-24)26-20(25)13-12-18(27-29(8,9)21(2,3)4)19(14-15-23)28-30(10,11)22(5,6)7/h14-15,17-19,24H,12-13,16H2,1-11H3/b15-14+/t17-,18+,19-/m1/s1.
What are the key properties of [(2R)-1-hydroxypropan-2-yl] (E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoate?
[(2R)-1-hydroxypropan-2-yl] (E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoate has a molecular weight of 572.67 g/mol, XLogP of 6.42, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-hydroxypropan-2-yl] (E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoate is sourced from PubChem (CID 11801215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).