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

C23H43IO5 — CID 155142709

IUPAC[(E,3R,4R,5S,6R,9S,10S,12R)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] 2-methylpropanoate
SMILESCC[C@@H](O)C[C@H](OC)[C@@H](C)CC[C@@H](OC(=O)C(C)C)[C@H](C)[C@H](OC)[C@H](C)/C=C/I
InChIInChI=1S/C23H43IO5/c1-9-19(25)14-21(27-7)16(4)10-11-20(29-23(26)15(2)3)18(6)22(28-8)17(5)12-13-24/h12-13,15-22,25H,9-11,14H2,1-8H3/b13-12+/t16-,17+,18-,19+,20+,21-,22+/m0/s1
InChIKeyKWOZRAVNXPNTOJ-ZQXYASFBSA-N
MW526.50 g/mol
LogP5.38
Rot. Bonds15

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

[(E,3R,4R,5S,6R,9S,10S,12R)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] 2-methylpropanoate (PubChem CID 155142709) has the molecular formula C23H43IO5 and a molecular weight of 526.50 g/mol. Its IUPAC name is [(E,3R,4R,5S,6R,9S,10S,12R)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(E,3R,4R,5S,6R,9S,10S,12R)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] 2-methylpropanoate
PubChem CID155142709
Molecular FormulaC23H43IO5
Molecular Weight526.50 g/mol
Exact Mass526.22
IUPAC Name[(E,3R,4R,5S,6R,9S,10S,12R)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] 2-methylpropanoate
SMILESCC[C@@H](O)C[C@H](OC)[C@@H](C)CC[C@@H](OC(=O)C(C)C)[C@H](C)[C@H](OC)[C@H](C)/C=C/I
InChIInChI=1S/C23H43IO5/c1-9-19(25)14-21(27-7)16(4)10-11-20(29-23(26)15(2)3)18(6)22(28-8)17(5)12-13-24/h12-13,15-22,25H,9-11,14H2,1-8H3/b13-12+/t16-,17+,18-,19+,20+,21-,22+/m0/s1
InChIKeyKWOZRAVNXPNTOJ-ZQXYASFBSA-N
XLogP5.38
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.50
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E,3R,4R,5S,6R,9S,10S,12R)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] 2-methylpropanoate?
The IUPAC name of [(E,3R,4R,5S,6R,9S,10S,12R)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] 2-methylpropanoate (CID 155142709) is [(E,3R,4R,5S,6R,9S,10S,12R)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] 2-methylpropanoate.
What is the SMILES notation for [(E,3R,4R,5S,6R,9S,10S,12R)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] 2-methylpropanoate?
The canonical SMILES for [(E,3R,4R,5S,6R,9S,10S,12R)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] 2-methylpropanoate is CC[C@@H](O)C[C@H](OC)[C@@H](C)CC[C@@H](OC(=O)C(C)C)[C@H](C)[C@H](OC)[C@H](C)/C=C/I.
What is the InChIKey of [(E,3R,4R,5S,6R,9S,10S,12R)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] 2-methylpropanoate?
The InChIKey is KWOZRAVNXPNTOJ-ZQXYASFBSA-N. The full InChI is InChI=1S/C23H43IO5/c1-9-19(25)14-21(27-7)16(4)10-11-20(29-23(26)15(2)3)18(6)22(28-8)17(5)12-13-24/h12-13,15-22,25H,9-11,14H2,1-8H3/b13-12+/t16-,17+,18-,19+,20+,21-,22+/m0/s1.
What are the key properties of [(E,3R,4R,5S,6R,9S,10S,12R)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] 2-methylpropanoate?
[(E,3R,4R,5S,6R,9S,10S,12R)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] 2-methylpropanoate has a molecular weight of 526.50 g/mol, XLogP of 5.38, 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,12R)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] 2-methylpropanoate is sourced from PubChem (CID 155142709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).