[(E,3R,4R,5S,6R,9S,10S,12S)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] 2-methylpropanoate

C24H45IO5 — CID 155142844

IUPAC[(E,3R,4R,5S,6R,9S,10S,12S)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] 2-methylpropanoate
SMILESCO[C@@H]([C@@H](C)[C@@H](CC[C@H](C)[C@H](C[C@H](O)C(C)C)OC)OC(=O)C(C)C)[C@H](C)/C=C/I
InChIInChI=1S/C24H45IO5/c1-15(2)20(26)14-22(28-8)17(5)10-11-21(30-24(27)16(3)4)19(7)23(29-9)18(6)12-13-25/h12-13,15-23,26H,10-11,14H2,1-9H3/b13-12+/t17-,18+,19-,20-,21+,22-,23+/m0/s1
InChIKeyDJLJUZSLBHNYDV-DSVXYXRYSA-N
MW540.52 g/mol
LogP5.63
Rot. Bonds15

About [(E,3R,4R,5S,6R,9S,10S,12S)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] 2-methylpropanoate

[(E,3R,4R,5S,6R,9S,10S,12S)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] 2-methylpropanoate (PubChem CID 155142844) has the molecular formula C24H45IO5 and a molecular weight of 540.52 g/mol. Its IUPAC name is [(E,3R,4R,5S,6R,9S,10S,12S)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(E,3R,4R,5S,6R,9S,10S,12S)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] 2-methylpropanoate
PubChem CID155142844
Molecular FormulaC24H45IO5
Molecular Weight540.52 g/mol
Exact Mass540.23
IUPAC Name[(E,3R,4R,5S,6R,9S,10S,12S)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] 2-methylpropanoate
SMILESCO[C@@H]([C@@H](C)[C@@H](CC[C@H](C)[C@H](C[C@H](O)C(C)C)OC)OC(=O)C(C)C)[C@H](C)/C=C/I
InChIInChI=1S/C24H45IO5/c1-15(2)20(26)14-22(28-8)17(5)10-11-21(30-24(27)16(3)4)19(7)23(29-9)18(6)12-13-25/h12-13,15-23,26H,10-11,14H2,1-9H3/b13-12+/t17-,18+,19-,20-,21+,22-,23+/m0/s1
InChIKeyDJLJUZSLBHNYDV-DSVXYXRYSA-N
XLogP5.63
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.52
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(E,3R,4R,5S,6R,9S,10S,12S)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] 2-methylpropanoate with MolForge

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Related Compounds

[1-[formyl(methyl)amino]-12-hydroxy-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] 2-methylpropanoate
CID 155142723
[(E,3R,4R,5S,6R,9S,10S,12S)-9-amino-10,12-dihydroxy-1-iodo-4-methoxy-3,5,13-trimethyltetradec-1-en-6-yl] furan-2-carboxylate
CID 155162305
[(E,3R,4R,5S,6R,9S,10S,12R)-12-but-1-en-2-yloxy-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] 2-methylpropanoate
CID 164972773
[(E,3R,4R,5S,6R,9S,10S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] propanoate
CID 155619149
[1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9-trimethyl-12-propanoyloxytetradec-1-en-6-yl] 2-methoxypropanoate
CID 155142861
[(E,3R,4R,5S,9S,10S,12R)-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9-trimethyl-12-[2-[2-(2-tritylsulfanylethoxy)ethoxy]acetyl]oxytetradec-1-en-6-yl] 2-methylpropanoate
CID 155619163
[(Z,3R,4R,5S,6R,9S,10S,12S,13S)-4-acetyloxy-1-[formyl(methyl)amino]-14-hydroxy-10-methoxy-3,5,9,12,13-pentamethyltetradec-1-en-6-yl] 2-methylbutanoate
CID 102464376
[(2S,4R)-4-hydroxy-5-methylhexan-2-yl] 2-methylpropanoate
CID 16751426
[(E,3R,4R,5S,6R,9S,10S,12R)-9-amino-1-[formyl(methyl)amino]-12-hydroxy-4,10-dimethoxy-3,5-dimethyltetradec-1-en-6-yl] phosphanylformate
CID 155162110
[(3R,4R,5S,6R,9R,10S,12S,13R,14S)-4,6,12,16-tetraacetyloxy-10,14-dimethoxy-3,5,9,13-tetramethylhexadecyl] acetate
CID 100981352
[(E,3R,4R,5R,6R,9S,10S,12R)-9-amino-1-[formyl(methyl)amino]-4-hydroxy-10-methoxy-3,5-dimethyl-12-propanoyloxytetradec-1-en-6-yl] (2R)-2-methoxypropanoate
CID 155162115
[(3R,4S,5R,6R,7R)-5,7-dihydroxy-2,4,6,8-tetramethylnonan-3-yl] 2-methylpropanoate
CID 10566302

Frequently Asked Questions

What is the IUPAC name of [(E,3R,4R,5S,6R,9S,10S,12S)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] 2-methylpropanoate?
The IUPAC name of [(E,3R,4R,5S,6R,9S,10S,12S)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] 2-methylpropanoate (CID 155142844) is [(E,3R,4R,5S,6R,9S,10S,12S)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] 2-methylpropanoate.
What is the SMILES notation for [(E,3R,4R,5S,6R,9S,10S,12S)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] 2-methylpropanoate?
The canonical SMILES for [(E,3R,4R,5S,6R,9S,10S,12S)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] 2-methylpropanoate is CO[C@@H]([C@@H](C)[C@@H](CC[C@H](C)[C@H](C[C@H](O)C(C)C)OC)OC(=O)C(C)C)[C@H](C)/C=C/I.
What is the InChIKey of [(E,3R,4R,5S,6R,9S,10S,12S)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] 2-methylpropanoate?
The InChIKey is DJLJUZSLBHNYDV-DSVXYXRYSA-N. The full InChI is InChI=1S/C24H45IO5/c1-15(2)20(26)14-22(28-8)17(5)10-11-21(30-24(27)16(3)4)19(7)23(29-9)18(6)12-13-25/h12-13,15-23,26H,10-11,14H2,1-9H3/b13-12+/t17-,18+,19-,20-,21+,22-,23+/m0/s1.
What are the key properties of [(E,3R,4R,5S,6R,9S,10S,12S)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] 2-methylpropanoate?
[(E,3R,4R,5S,6R,9S,10S,12S)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] 2-methylpropanoate has a molecular weight of 540.52 g/mol, XLogP of 5.63, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3R,4R,5S,6R,9S,10S,12S)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] 2-methylpropanoate is sourced from PubChem (CID 155142844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).