tert-butyl (E)-4-[(2S,4R,6R)-4-hydroxy-6-[(E,2R)-4-iodo-2-methylbut-3-enyl]oxan-2-yl]but-2-enoate

C18H29IO4 — CID 132580154

IUPACtert-butyl (E)-4-[(2S,4R,6R)-4-hydroxy-6-[(E,2R)-4-iodo-2-methylbut-3-enyl]oxan-2-yl]but-2-enoate
SMILESC[C@@H](/C=C/I)C[C@@H]1C[C@H](O)C[C@H](C/C=C/C(=O)OC(C)(C)C)O1
InChIInChI=1S/C18H29IO4/c1-13(8-9-19)10-16-12-14(20)11-15(22-16)6-5-7-17(21)23-18(2,3)4/h5,7-9,13-16,20H,6,10-12H2,1-4H3/b7-5+,9-8+/t13-,14+,15-,16+/m0/s1
InChIKeyRXIWHRYWHWZCOL-ZKNOGZQLSA-N
MW436.33 g/mol
LogP4.16
Rot. Bonds6

About tert-butyl (E)-4-[(2S,4R,6R)-4-hydroxy-6-[(E,2R)-4-iodo-2-methylbut-3-enyl]oxan-2-yl]but-2-enoate

tert-butyl (E)-4-[(2S,4R,6R)-4-hydroxy-6-[(E,2R)-4-iodo-2-methylbut-3-enyl]oxan-2-yl]but-2-enoate (PubChem CID 132580154) has the molecular formula C18H29IO4 and a molecular weight of 436.33 g/mol. Its IUPAC name is tert-butyl (E)-4-[(2S,4R,6R)-4-hydroxy-6-[(E,2R)-4-iodo-2-methylbut-3-enyl]oxan-2-yl]but-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-4-[(2S,4R,6R)-4-hydroxy-6-[(E,2R)-4-iodo-2-methylbut-3-enyl]oxan-2-yl]but-2-enoate
PubChem CID132580154
Molecular FormulaC18H29IO4
Molecular Weight436.33 g/mol
Exact Mass436.11
IUPAC Nametert-butyl (E)-4-[(2S,4R,6R)-4-hydroxy-6-[(E,2R)-4-iodo-2-methylbut-3-enyl]oxan-2-yl]but-2-enoate
SMILESC[C@@H](/C=C/I)C[C@@H]1C[C@H](O)C[C@H](C/C=C/C(=O)OC(C)(C)C)O1
InChIInChI=1S/C18H29IO4/c1-13(8-9-19)10-16-12-14(20)11-15(22-16)6-5-7-17(21)23-18(2,3)4/h5,7-9,13-16,20H,6,10-12H2,1-4H3/b7-5+,9-8+/t13-,14+,15-,16+/m0/s1
InChIKeyRXIWHRYWHWZCOL-ZKNOGZQLSA-N
XLogP4.16
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.33
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (E)-4-[(2S,4R,6R)-4-hydroxy-6-[(E,2R)-4-iodo-2-methylbut-3-enyl]oxan-2-yl]but-2-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

Pironetin
CID 6438891
CID 9796728
CID 9796728
methyl (E)-8,10-dihydroxy-2,4,6,8-tetramethylundec-2-enoate
CID 54671995
(2S,3S)-2-[(2S,3Z,6S,7R,8S,9S,10S,11Z)-7,9-dihydroxy-4,6,8,10-tetramethyltetradeca-3,11,13-trien-2-yl]-3-methyl-2,3-dihydropyran-6-one
CID 11132920
methyl (E,4R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoate
CID 44563909
Actinopolysporin B
CID 76166758
(2S,3R)-3-ethyl-2-[(E,2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethyl-non-7-enyl]-2,3-dihydropyran-6-one
CID 92043292
Ratjadone D
CID 139583523
methyl (4R,6S,8R,10S)-8,10-dihydroxy-2,4,6,8-tetramethylundec-2-enoate
CID 163069739
(2R,3R)-3-ethyl-2-[(E,2S,3R,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethylnon-7-enyl]-2,3-dihydropyran-6-one
CID 129711945
6-(5-hydroxy-6-methylheptyl)-5,6-dihydro-2H-pyran-2-one
CID 154631907
(2R)-2-[(1E,3Z,5R,7E,9E)-11-[(2R,4R,5S,6S)-4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]tetrahydropyran-2-yl]-3,5,7-trimethyl-undeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one
CID 86578514

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-4-[(2S,4R,6R)-4-hydroxy-6-[(E,2R)-4-iodo-2-methylbut-3-enyl]oxan-2-yl]but-2-enoate?
The IUPAC name of tert-butyl (E)-4-[(2S,4R,6R)-4-hydroxy-6-[(E,2R)-4-iodo-2-methylbut-3-enyl]oxan-2-yl]but-2-enoate (CID 132580154) is tert-butyl (E)-4-[(2S,4R,6R)-4-hydroxy-6-[(E,2R)-4-iodo-2-methylbut-3-enyl]oxan-2-yl]but-2-enoate.
What is the SMILES notation for tert-butyl (E)-4-[(2S,4R,6R)-4-hydroxy-6-[(E,2R)-4-iodo-2-methylbut-3-enyl]oxan-2-yl]but-2-enoate?
The canonical SMILES for tert-butyl (E)-4-[(2S,4R,6R)-4-hydroxy-6-[(E,2R)-4-iodo-2-methylbut-3-enyl]oxan-2-yl]but-2-enoate is C[C@@H](/C=C/I)C[C@@H]1C[C@H](O)C[C@H](C/C=C/C(=O)OC(C)(C)C)O1.
What is the InChIKey of tert-butyl (E)-4-[(2S,4R,6R)-4-hydroxy-6-[(E,2R)-4-iodo-2-methylbut-3-enyl]oxan-2-yl]but-2-enoate?
The InChIKey is RXIWHRYWHWZCOL-ZKNOGZQLSA-N. The full InChI is InChI=1S/C18H29IO4/c1-13(8-9-19)10-16-12-14(20)11-15(22-16)6-5-7-17(21)23-18(2,3)4/h5,7-9,13-16,20H,6,10-12H2,1-4H3/b7-5+,9-8+/t13-,14+,15-,16+/m0/s1.
What are the key properties of tert-butyl (E)-4-[(2S,4R,6R)-4-hydroxy-6-[(E,2R)-4-iodo-2-methylbut-3-enyl]oxan-2-yl]but-2-enoate?
tert-butyl (E)-4-[(2S,4R,6R)-4-hydroxy-6-[(E,2R)-4-iodo-2-methylbut-3-enyl]oxan-2-yl]but-2-enoate has a molecular weight of 436.33 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-4-[(2S,4R,6R)-4-hydroxy-6-[(E,2R)-4-iodo-2-methylbut-3-enyl]oxan-2-yl]but-2-enoate is sourced from PubChem (CID 132580154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).