[(E,3R,4R)-6-iodo-4-methylhex-5-en-3-yl] (2R)-2-[(4S,5R,6S)-2,2,5-trimethyl-6-[(2S,4R)-4-methyl-5-oxopentan-2-yl]-1,3-dioxan-4-yl]propanoate

C23H39IO5 — CID 11591722

IUPAC[(E,3R,4R)-6-iodo-4-methylhex-5-en-3-yl] (2R)-2-[(4S,5R,6S)-2,2,5-trimethyl-6-[(2S,4R)-4-methyl-5-oxopentan-2-yl]-1,3-dioxan-4-yl]propanoate
SMILESCC[C@@H](OC(=O)[C@H](C)[C@H]1OC(C)(C)O[C@@H]([C@@H](C)C[C@@H](C)C=O)[C@H]1C)[C@H](C)/C=C/I
InChIInChI=1S/C23H39IO5/c1-9-19(15(3)10-11-24)27-22(26)18(6)21-17(5)20(28-23(7,8)29-21)16(4)12-14(2)13-25/h10-11,13-21H,9,12H2,1-8H3/b11-10+/t14-,15-,16+,17-,18-,19-,20+,21+/m1/s1
InChIKeyFXIUIXAFJBOGLQ-LIFLZVSLSA-N
MW522.46 g/mol
LogP5.55
Rot. Bonds10

About [(E,3R,4R)-6-iodo-4-methylhex-5-en-3-yl] (2R)-2-[(4S,5R,6S)-2,2,5-trimethyl-6-[(2S,4R)-4-methyl-5-oxopentan-2-yl]-1,3-dioxan-4-yl]propanoate

[(E,3R,4R)-6-iodo-4-methylhex-5-en-3-yl] (2R)-2-[(4S,5R,6S)-2,2,5-trimethyl-6-[(2S,4R)-4-methyl-5-oxopentan-2-yl]-1,3-dioxan-4-yl]propanoate (PubChem CID 11591722) has the molecular formula C23H39IO5 and a molecular weight of 522.46 g/mol. Its IUPAC name is [(E,3R,4R)-6-iodo-4-methylhex-5-en-3-yl] (2R)-2-[(4S,5R,6S)-2,2,5-trimethyl-6-[(2S,4R)-4-methyl-5-oxopentan-2-yl]-1,3-dioxan-4-yl]propanoate.

Molecular Properties

Compound Name[(E,3R,4R)-6-iodo-4-methylhex-5-en-3-yl] (2R)-2-[(4S,5R,6S)-2,2,5-trimethyl-6-[(2S,4R)-4-methyl-5-oxopentan-2-yl]-1,3-dioxan-4-yl]propanoate
PubChem CID11591722
Molecular FormulaC23H39IO5
Molecular Weight522.46 g/mol
Exact Mass522.18
IUPAC Name[(E,3R,4R)-6-iodo-4-methylhex-5-en-3-yl] (2R)-2-[(4S,5R,6S)-2,2,5-trimethyl-6-[(2S,4R)-4-methyl-5-oxopentan-2-yl]-1,3-dioxan-4-yl]propanoate
SMILESCC[C@@H](OC(=O)[C@H](C)[C@H]1OC(C)(C)O[C@@H]([C@@H](C)C[C@@H](C)C=O)[C@H]1C)[C@H](C)/C=C/I
InChIInChI=1S/C23H39IO5/c1-9-19(15(3)10-11-24)27-22(26)18(6)21-17(5)20(28-23(7,8)29-21)16(4)12-14(2)13-25/h10-11,13-21H,9,12H2,1-8H3/b11-10+/t14-,15-,16+,17-,18-,19-,20+,21+/m1/s1
InChIKeyFXIUIXAFJBOGLQ-LIFLZVSLSA-N
XLogP5.55
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.46
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(E,3R,4R)-6-iodo-4-methylhex-5-en-3-yl] (2R)-2-[(4S,5R,6S)-2,2,5-trimethyl-6-[(2S,4R)-4-methyl-5-oxopentan-2-yl]-1,3-dioxan-4-yl]propanoate with MolForge

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Launch Full Analysis

Related Compounds

2-[1-hydroxy-3-[(2R)-oxan-2-yl]oxyhept-6-enyl]dodecanoic acid
CID 18639598
2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxynon-8-enoic acid
CID 18639599
(3R,4R)-3-hexyl-4-[2-(oxan-2-yloxy)hex-5-enyl]oxetan-2-one
CID 18639611
2-allyl-3-hydroxy-5-[(tetrahydro-2H-pyran-2-yl)oxy]hexadecanoic acid
CID 19794687
2-Hexyl-3-hydroxy-5-(oxan-2-yloxy)non-8-enoic acid
CID 19794737
2-[1-Hydroxy-3-(oxan-2-yloxy)hept-6-enyl]dodecanoic acid
CID 19794753
3-Hexyl-4-[2-(oxan-2-yloxy)hex-5-enyl]oxetan-2-one
CID 19804459
3-hexyl-4-[2-[(2R)-oxan-2-yl]oxytrideca-4,7-dienyl]oxetan-2-one
CID 54361603
(2R)-2-hexyl-3-hydroxy-5-(oxan-2-yloxy)non-8-enoic acid
CID 67855747
(2R)-2-[1-hydroxy-3-(oxan-2-yloxy)hept-6-enyl]dodecanoic acid
CID 67855788
4-[2-(Oxan-2-yloxy)tridecyl]-3-prop-2-enyloxetan-2-one
CID 88466239
3-hexyl-4-[(2R)-2-(oxan-2-yloxy)hex-5-enyl]oxetan-2-one
CID 88507520

Frequently Asked Questions

What is the IUPAC name of [(E,3R,4R)-6-iodo-4-methylhex-5-en-3-yl] (2R)-2-[(4S,5R,6S)-2,2,5-trimethyl-6-[(2S,4R)-4-methyl-5-oxopentan-2-yl]-1,3-dioxan-4-yl]propanoate?
The IUPAC name of [(E,3R,4R)-6-iodo-4-methylhex-5-en-3-yl] (2R)-2-[(4S,5R,6S)-2,2,5-trimethyl-6-[(2S,4R)-4-methyl-5-oxopentan-2-yl]-1,3-dioxan-4-yl]propanoate (CID 11591722) is [(E,3R,4R)-6-iodo-4-methylhex-5-en-3-yl] (2R)-2-[(4S,5R,6S)-2,2,5-trimethyl-6-[(2S,4R)-4-methyl-5-oxopentan-2-yl]-1,3-dioxan-4-yl]propanoate.
What is the SMILES notation for [(E,3R,4R)-6-iodo-4-methylhex-5-en-3-yl] (2R)-2-[(4S,5R,6S)-2,2,5-trimethyl-6-[(2S,4R)-4-methyl-5-oxopentan-2-yl]-1,3-dioxan-4-yl]propanoate?
The canonical SMILES for [(E,3R,4R)-6-iodo-4-methylhex-5-en-3-yl] (2R)-2-[(4S,5R,6S)-2,2,5-trimethyl-6-[(2S,4R)-4-methyl-5-oxopentan-2-yl]-1,3-dioxan-4-yl]propanoate is CC[C@@H](OC(=O)[C@H](C)[C@H]1OC(C)(C)O[C@@H]([C@@H](C)C[C@@H](C)C=O)[C@H]1C)[C@H](C)/C=C/I.
What is the InChIKey of [(E,3R,4R)-6-iodo-4-methylhex-5-en-3-yl] (2R)-2-[(4S,5R,6S)-2,2,5-trimethyl-6-[(2S,4R)-4-methyl-5-oxopentan-2-yl]-1,3-dioxan-4-yl]propanoate?
The InChIKey is FXIUIXAFJBOGLQ-LIFLZVSLSA-N. The full InChI is InChI=1S/C23H39IO5/c1-9-19(15(3)10-11-24)27-22(26)18(6)21-17(5)20(28-23(7,8)29-21)16(4)12-14(2)13-25/h10-11,13-21H,9,12H2,1-8H3/b11-10+/t14-,15-,16+,17-,18-,19-,20+,21+/m1/s1.
What are the key properties of [(E,3R,4R)-6-iodo-4-methylhex-5-en-3-yl] (2R)-2-[(4S,5R,6S)-2,2,5-trimethyl-6-[(2S,4R)-4-methyl-5-oxopentan-2-yl]-1,3-dioxan-4-yl]propanoate?
[(E,3R,4R)-6-iodo-4-methylhex-5-en-3-yl] (2R)-2-[(4S,5R,6S)-2,2,5-trimethyl-6-[(2S,4R)-4-methyl-5-oxopentan-2-yl]-1,3-dioxan-4-yl]propanoate has a molecular weight of 522.46 g/mol, XLogP of 5.55, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3R,4R)-6-iodo-4-methylhex-5-en-3-yl] (2R)-2-[(4S,5R,6S)-2,2,5-trimethyl-6-[(2S,4R)-4-methyl-5-oxopentan-2-yl]-1,3-dioxan-4-yl]propanoate is sourced from PubChem (CID 11591722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).