methyl (5R)-5-hydroxy-6-[(2S,4Z,6R)-4-(iodomethylidene)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxan-2-yl]hexanoate

C19H31IO6 — CID 71489650

IUPACmethyl (5R)-5-hydroxy-6-[(2S,4Z,6R)-4-(iodomethylidene)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxan-2-yl]hexanoate
SMILESCOC(=O)CCC[C@@H](O)C[C@@H]1C/C(=C/I)C[C@H](CC(=O)OC(C)(C)C)O1
InChIInChI=1S/C19H31IO6/c1-19(2,3)26-18(23)11-16-9-13(12-20)8-15(25-16)10-14(21)6-5-7-17(22)24-4/h12,14-16,21H,5-11H2,1-4H3/b13-12-/t14-,15+,16-/m1/s1
InChIKeyINVKNGBFVHGMKE-CKQZQBEWSA-N
MW482.36 g/mol
LogP3.68
Rot. Bonds8

About methyl (5R)-5-hydroxy-6-[(2S,4Z,6R)-4-(iodomethylidene)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxan-2-yl]hexanoate

methyl (5R)-5-hydroxy-6-[(2S,4Z,6R)-4-(iodomethylidene)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxan-2-yl]hexanoate (PubChem CID 71489650) has the molecular formula C19H31IO6 and a molecular weight of 482.36 g/mol. Its IUPAC name is methyl (5R)-5-hydroxy-6-[(2S,4Z,6R)-4-(iodomethylidene)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxan-2-yl]hexanoate.

Molecular Properties

Compound Namemethyl (5R)-5-hydroxy-6-[(2S,4Z,6R)-4-(iodomethylidene)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxan-2-yl]hexanoate
PubChem CID71489650
Molecular FormulaC19H31IO6
Molecular Weight482.36 g/mol
Exact Mass482.12
IUPAC Namemethyl (5R)-5-hydroxy-6-[(2S,4Z,6R)-4-(iodomethylidene)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxan-2-yl]hexanoate
SMILESCOC(=O)CCC[C@@H](O)C[C@@H]1C/C(=C/I)C[C@H](CC(=O)OC(C)(C)C)O1
InChIInChI=1S/C19H31IO6/c1-19(2,3)26-18(23)11-16-9-13(12-20)8-15(25-16)10-14(21)6-5-7-17(22)24-4/h12,14-16,21H,5-11H2,1-4H3/b13-12-/t14-,15+,16-/m1/s1
InChIKeyINVKNGBFVHGMKE-CKQZQBEWSA-N
XLogP3.68
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.36
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (5R)-5-hydroxy-6-[(2S,4Z,6R)-4-(iodomethylidene)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxan-2-yl]hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (5R)-5-hydroxy-6-[(2S,4Z,6R)-4-(iodomethylidene)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxan-2-yl]hexanoate?
The IUPAC name of methyl (5R)-5-hydroxy-6-[(2S,4Z,6R)-4-(iodomethylidene)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxan-2-yl]hexanoate (CID 71489650) is methyl (5R)-5-hydroxy-6-[(2S,4Z,6R)-4-(iodomethylidene)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxan-2-yl]hexanoate.
What is the SMILES notation for methyl (5R)-5-hydroxy-6-[(2S,4Z,6R)-4-(iodomethylidene)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxan-2-yl]hexanoate?
The canonical SMILES for methyl (5R)-5-hydroxy-6-[(2S,4Z,6R)-4-(iodomethylidene)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxan-2-yl]hexanoate is COC(=O)CCC[C@@H](O)C[C@@H]1C/C(=C/I)C[C@H](CC(=O)OC(C)(C)C)O1.
What is the InChIKey of methyl (5R)-5-hydroxy-6-[(2S,4Z,6R)-4-(iodomethylidene)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxan-2-yl]hexanoate?
The InChIKey is INVKNGBFVHGMKE-CKQZQBEWSA-N. The full InChI is InChI=1S/C19H31IO6/c1-19(2,3)26-18(23)11-16-9-13(12-20)8-15(25-16)10-14(21)6-5-7-17(22)24-4/h12,14-16,21H,5-11H2,1-4H3/b13-12-/t14-,15+,16-/m1/s1.
What are the key properties of methyl (5R)-5-hydroxy-6-[(2S,4Z,6R)-4-(iodomethylidene)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxan-2-yl]hexanoate?
methyl (5R)-5-hydroxy-6-[(2S,4Z,6R)-4-(iodomethylidene)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxan-2-yl]hexanoate has a molecular weight of 482.36 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-5-hydroxy-6-[(2S,4Z,6R)-4-(iodomethylidene)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxan-2-yl]hexanoate is sourced from PubChem (CID 71489650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).