tert-butyl (Z,2R,3R,4S)-6-iodo-2,4-dimethyl-3-tri(propan-2-yl)silyloxyhept-5-enoate

C22H43IO3Si — CID 42600669

IUPACtert-butyl (Z,2R,3R,4S)-6-iodo-2,4-dimethyl-3-tri(propan-2-yl)silyloxyhept-5-enoate
SMILESC/C(I)=C/[C@H](C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H43IO3Si/c1-14(2)27(15(3)4,16(5)6)26-20(17(7)13-18(8)23)19(9)21(24)25-22(10,11)12/h13-17,19-20H,1-12H3/b18-13-/t17-,19+,20+/m0/s1
InChIKeySBYULDYPLGSJKP-NFIYMKGCSA-N
MW510.57 g/mol
LogP7.50
Rot. Bonds9

About tert-butyl (Z,2R,3R,4S)-6-iodo-2,4-dimethyl-3-tri(propan-2-yl)silyloxyhept-5-enoate

tert-butyl (Z,2R,3R,4S)-6-iodo-2,4-dimethyl-3-tri(propan-2-yl)silyloxyhept-5-enoate (PubChem CID 42600669) has the molecular formula C22H43IO3Si and a molecular weight of 510.57 g/mol. Its IUPAC name is tert-butyl (Z,2R,3R,4S)-6-iodo-2,4-dimethyl-3-tri(propan-2-yl)silyloxyhept-5-enoate.

Molecular Properties

Compound Nametert-butyl (Z,2R,3R,4S)-6-iodo-2,4-dimethyl-3-tri(propan-2-yl)silyloxyhept-5-enoate
PubChem CID42600669
Molecular FormulaC22H43IO3Si
Molecular Weight510.57 g/mol
Exact Mass510.20
IUPAC Nametert-butyl (Z,2R,3R,4S)-6-iodo-2,4-dimethyl-3-tri(propan-2-yl)silyloxyhept-5-enoate
SMILESC/C(I)=C/[C@H](C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H43IO3Si/c1-14(2)27(15(3)4,16(5)6)26-20(17(7)13-18(8)23)19(9)21(24)25-22(10,11)12/h13-17,19-20H,1-12H3/b18-13-/t17-,19+,20+/m0/s1
InChIKeySBYULDYPLGSJKP-NFIYMKGCSA-N
XLogP7.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.57
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (Z,2R,3R,4S)-6-iodo-2,4-dimethyl-3-tri(propan-2-yl)silyloxyhept-5-enoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (E,2S,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-enoate
CID 131668139
ethyl (E,2R,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-enoate
CID 125295114
ethyl (E)-2-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-1-trimethylstannylbut-1-enyl]-5-iodohept-5-enoate
CID 135074517
methyl (Z)-2-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-1-trimethylstannylbut-1-enyl]-5-iodohept-5-enoate
CID 11093313
methyl (5E)-6,10-dimethyl-2-(2-trimethylsilylethoxymethyl)undeca-5,9-dienoate
CID 21631163
(2S,3R,4Z)-2-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3,5-dimethyl-2,3,6,7-tetrahydrooxocin-8-one
CID 23247712
methyl (Z)-2-methyl-4-(trimethylsilylmethyl)-3-trimethylsilyloxynon-4-enoate
CID 101404342
[(E,2S,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-6-iodo-2,4-dimethylhept-5-en-3-yl] acetate
CID 101800845
methyl (2S,5E)-6,10-dimethyl-2-(2-trimethylsilylethoxymethyl)undeca-5,9-dienoate
CID 102305563

Frequently Asked Questions

What is the IUPAC name of tert-butyl (Z,2R,3R,4S)-6-iodo-2,4-dimethyl-3-tri(propan-2-yl)silyloxyhept-5-enoate?
The IUPAC name of tert-butyl (Z,2R,3R,4S)-6-iodo-2,4-dimethyl-3-tri(propan-2-yl)silyloxyhept-5-enoate (CID 42600669) is tert-butyl (Z,2R,3R,4S)-6-iodo-2,4-dimethyl-3-tri(propan-2-yl)silyloxyhept-5-enoate.
What is the SMILES notation for tert-butyl (Z,2R,3R,4S)-6-iodo-2,4-dimethyl-3-tri(propan-2-yl)silyloxyhept-5-enoate?
The canonical SMILES for tert-butyl (Z,2R,3R,4S)-6-iodo-2,4-dimethyl-3-tri(propan-2-yl)silyloxyhept-5-enoate is C/C(I)=C/[C@H](C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (Z,2R,3R,4S)-6-iodo-2,4-dimethyl-3-tri(propan-2-yl)silyloxyhept-5-enoate?
The InChIKey is SBYULDYPLGSJKP-NFIYMKGCSA-N. The full InChI is InChI=1S/C22H43IO3Si/c1-14(2)27(15(3)4,16(5)6)26-20(17(7)13-18(8)23)19(9)21(24)25-22(10,11)12/h13-17,19-20H,1-12H3/b18-13-/t17-,19+,20+/m0/s1.
What are the key properties of tert-butyl (Z,2R,3R,4S)-6-iodo-2,4-dimethyl-3-tri(propan-2-yl)silyloxyhept-5-enoate?
tert-butyl (Z,2R,3R,4S)-6-iodo-2,4-dimethyl-3-tri(propan-2-yl)silyloxyhept-5-enoate has a molecular weight of 510.57 g/mol, XLogP of 7.50, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (Z,2R,3R,4S)-6-iodo-2,4-dimethyl-3-tri(propan-2-yl)silyloxyhept-5-enoate is sourced from PubChem (CID 42600669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).