[(3S,4R)-3-acetyloxy-2-iodo-8-tri(propan-2-yl)silyloxyoct-1-en-4-yl] acetate

C21H39IO5Si — CID 11827509

IUPAC[(3S,4R)-3-acetyloxy-2-iodo-8-tri(propan-2-yl)silyloxyoct-1-en-4-yl] acetate
SMILESC=C(I)[C@@H](OC(C)=O)[C@@H](CCCCO[Si](C(C)C)(C(C)C)C(C)C)OC(C)=O
InChIInChI=1S/C21H39IO5Si/c1-14(2)28(15(3)4,16(5)6)25-13-11-10-12-20(26-18(8)23)21(17(7)22)27-19(9)24/h14-16,20-21H,7,10-13H2,1-6,8-9H3/t20-,21-/m1/s1
InChIKeyTYOCSLHNYYOXLB-NHCUHLMSSA-N
MW526.53 g/mol
LogP6.16
Rot. Bonds13

About [(3S,4R)-3-acetyloxy-2-iodo-8-tri(propan-2-yl)silyloxyoct-1-en-4-yl] acetate

[(3S,4R)-3-acetyloxy-2-iodo-8-tri(propan-2-yl)silyloxyoct-1-en-4-yl] acetate (PubChem CID 11827509) has the molecular formula C21H39IO5Si and a molecular weight of 526.53 g/mol. Its IUPAC name is [(3S,4R)-3-acetyloxy-2-iodo-8-tri(propan-2-yl)silyloxyoct-1-en-4-yl] acetate.

Molecular Properties

Compound Name[(3S,4R)-3-acetyloxy-2-iodo-8-tri(propan-2-yl)silyloxyoct-1-en-4-yl] acetate
PubChem CID11827509
Molecular FormulaC21H39IO5Si
Molecular Weight526.53 g/mol
Exact Mass526.16
IUPAC Name[(3S,4R)-3-acetyloxy-2-iodo-8-tri(propan-2-yl)silyloxyoct-1-en-4-yl] acetate
SMILESC=C(I)[C@@H](OC(C)=O)[C@@H](CCCCO[Si](C(C)C)(C(C)C)C(C)C)OC(C)=O
InChIInChI=1S/C21H39IO5Si/c1-14(2)28(15(3)4,16(5)6)25-13-11-10-12-20(26-18(8)23)21(17(7)22)27-19(9)24/h14-16,20-21H,7,10-13H2,1-6,8-9H3/t20-,21-/m1/s1
InChIKeyTYOCSLHNYYOXLB-NHCUHLMSSA-N
XLogP6.16
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.53
LogP ≤ 56.16
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'}

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Related Compounds

[3-methylidene-1-tri(propan-2-yl)silyloxyundec-4-yn-6-yl] acetate
CID 11618142
4-tri(propan-2-yl)silyloxybutan-2-one
CID 13398602
[(15R,16R)-16-acetamido-15-acetyloxyheptadecyl] acetate
CID 24762585
[6-[tert-butyl(dimethyl)silyl]oxy-2-nitrohexan-3-yl] acetate
CID 11580562
[6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyhexan-2-yl] acetate
CID 102354775
6-bromohexoxy-tri(propan-2-yl)silane
CID 89400609
6-chlorohexoxy-tri(propan-2-yl)silane
CID 89400729
3-hydroxyhexadecan-4-yl acetate
CID 59845354
[(5R,6S)-5-hydroxyhexadecan-6-yl] acetate
CID 142709765
(4-bromo-3-methylbut-3-enoxy)-tri(propan-2-yl)silane
CID 76597874
[(7S,8S)-7,8-diacetyloxy-16-chloro-16-oxohexadecyl] acetate
CID 10928450
propan-2-yl (2S,3R)-2,3-diacetyloxy-5-methylhexanoate
CID 153499594

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-acetyloxy-2-iodo-8-tri(propan-2-yl)silyloxyoct-1-en-4-yl] acetate?
The IUPAC name of [(3S,4R)-3-acetyloxy-2-iodo-8-tri(propan-2-yl)silyloxyoct-1-en-4-yl] acetate (CID 11827509) is [(3S,4R)-3-acetyloxy-2-iodo-8-tri(propan-2-yl)silyloxyoct-1-en-4-yl] acetate.
What is the SMILES notation for [(3S,4R)-3-acetyloxy-2-iodo-8-tri(propan-2-yl)silyloxyoct-1-en-4-yl] acetate?
The canonical SMILES for [(3S,4R)-3-acetyloxy-2-iodo-8-tri(propan-2-yl)silyloxyoct-1-en-4-yl] acetate is C=C(I)[C@@H](OC(C)=O)[C@@H](CCCCO[Si](C(C)C)(C(C)C)C(C)C)OC(C)=O.
What is the InChIKey of [(3S,4R)-3-acetyloxy-2-iodo-8-tri(propan-2-yl)silyloxyoct-1-en-4-yl] acetate?
The InChIKey is TYOCSLHNYYOXLB-NHCUHLMSSA-N. The full InChI is InChI=1S/C21H39IO5Si/c1-14(2)28(15(3)4,16(5)6)25-13-11-10-12-20(26-18(8)23)21(17(7)22)27-19(9)24/h14-16,20-21H,7,10-13H2,1-6,8-9H3/t20-,21-/m1/s1.
What are the key properties of [(3S,4R)-3-acetyloxy-2-iodo-8-tri(propan-2-yl)silyloxyoct-1-en-4-yl] acetate?
[(3S,4R)-3-acetyloxy-2-iodo-8-tri(propan-2-yl)silyloxyoct-1-en-4-yl] acetate has a molecular weight of 526.53 g/mol, XLogP of 6.16, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-acetyloxy-2-iodo-8-tri(propan-2-yl)silyloxyoct-1-en-4-yl] acetate is sourced from PubChem (CID 11827509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).