methyl (3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-iodobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienoate

C23H35IO5 — CID 10697238

IUPACmethyl (3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-iodobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienoate
SMILESCOC(=O)C[C@H](/C=C/C=C/C=C/C[C@@H]1OC(C)(C)O[C@@H](/C(C)=C\CI)[C@H]1C)OC
InChIInChI=1S/C23H35IO5/c1-17(14-15-24)22-18(2)20(28-23(3,4)29-22)13-11-9-7-8-10-12-19(26-5)16-21(25)27-6/h7-12,14,18-20,22H,13,15-16H2,1-6H3/b8-7+,11-9+,12-10+,17-14-/t18-,19-,20-,22-/m0/s1
InChIKeyGVMXSIUTWCWNMG-VFKSGPKHSA-N
MW518.43 g/mol
LogP5.16
Rot. Bonds10

About methyl (3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-iodobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienoate

methyl (3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-iodobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienoate (PubChem CID 10697238) has the molecular formula C23H35IO5 and a molecular weight of 518.43 g/mol. Its IUPAC name is methyl (3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-iodobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienoate.

Molecular Properties

Compound Namemethyl (3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-iodobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienoate
PubChem CID10697238
Molecular FormulaC23H35IO5
Molecular Weight518.43 g/mol
Exact Mass518.15
IUPAC Namemethyl (3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-iodobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienoate
SMILESCOC(=O)C[C@H](/C=C/C=C/C=C/C[C@@H]1OC(C)(C)O[C@@H](/C(C)=C\CI)[C@H]1C)OC
InChIInChI=1S/C23H35IO5/c1-17(14-15-24)22-18(2)20(28-23(3,4)29-22)13-11-9-7-8-10-12-19(26-5)16-21(25)27-6/h7-12,14,18-20,22H,13,15-16H2,1-6H3/b8-7+,11-9+,12-10+,17-14-/t18-,19-,20-,22-/m0/s1
InChIKeyGVMXSIUTWCWNMG-VFKSGPKHSA-N
XLogP5.16
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.43
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-iodobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienoate with MolForge

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Launch Full Analysis

Related Compounds

[(Z)-3-[(4R,5S,6S)-6-[(2E,4E,6E,8R)-10-hydroxy-8-methoxydeca-2,4,6-trienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]but-2-enyl] acetate
CID 10550172
methyl (3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-acetyloxybut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienoate
CID 10837271
methyl (1R,4E,10E,12E,14R)-5,9,9,16,16-pentamethyl-8-oxo-15,17-dioxabicyclo[12.4.0]octadeca-4,10,12-triene-7-carboxylate
CID 11383726
methyl (3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-chlorobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienoate
CID 11796721
[(E,6S)-6-[(4S,5R,6R)-6-[(Z)-2-iodoethenyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-5-methylhept-4-enyl] 2,2-dimethylpropanoate
CID 53248475
[(3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-iodobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienyl] 2,2-dimethylpropanoate
CID 102156928
[(E,6R)-6-[(4S,5S,6S)-6-[(Z)-2-iodoethenyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-5-methylhept-4-enyl] 2,2-dimethylpropanoate
CID 132595357

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-iodobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienoate?
The IUPAC name of methyl (3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-iodobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienoate (CID 10697238) is methyl (3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-iodobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienoate.
What is the SMILES notation for methyl (3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-iodobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienoate?
The canonical SMILES for methyl (3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-iodobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienoate is COC(=O)C[C@H](/C=C/C=C/C=C/C[C@@H]1OC(C)(C)O[C@@H](/C(C)=C\CI)[C@H]1C)OC.
What is the InChIKey of methyl (3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-iodobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienoate?
The InChIKey is GVMXSIUTWCWNMG-VFKSGPKHSA-N. The full InChI is InChI=1S/C23H35IO5/c1-17(14-15-24)22-18(2)20(28-23(3,4)29-22)13-11-9-7-8-10-12-19(26-5)16-21(25)27-6/h7-12,14,18-20,22H,13,15-16H2,1-6H3/b8-7+,11-9+,12-10+,17-14-/t18-,19-,20-,22-/m0/s1.
What are the key properties of methyl (3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-iodobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienoate?
methyl (3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-iodobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienoate has a molecular weight of 518.43 g/mol, XLogP of 5.16, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-iodobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienoate is sourced from PubChem (CID 10697238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).