ethyl 8-acetyl-12-hydroxy-13-(3-methylsulfonylphenoxy)tridecanoate

C24H38O7S — CID 22759213

IUPACethyl 8-acetyl-12-hydroxy-13-(3-methylsulfonylphenoxy)tridecanoate
SMILESCCOC(=O)CCCCCCC(CCCC(O)COc1cccc(S(C)(=O)=O)c1)C(C)=O
InChIInChI=1S/C24H38O7S/c1-4-30-24(27)16-8-6-5-7-11-20(19(2)25)12-9-13-21(26)18-31-22-14-10-15-23(17-22)32(3,28)29/h10,14-15,17,20-21,26H,4-9,11-13,16,18H2,1-3H3
InChIKeyJNYYHDNIGVRZEJ-UHFFFAOYSA-N
MW470.63 g/mol
LogP4.11
Rot. Bonds17

About ethyl 8-acetyl-12-hydroxy-13-(3-methylsulfonylphenoxy)tridecanoate

ethyl 8-acetyl-12-hydroxy-13-(3-methylsulfonylphenoxy)tridecanoate (PubChem CID 22759213) has the molecular formula C24H38O7S and a molecular weight of 470.63 g/mol. Its IUPAC name is ethyl 8-acetyl-12-hydroxy-13-(3-methylsulfonylphenoxy)tridecanoate.

Molecular Properties

Compound Nameethyl 8-acetyl-12-hydroxy-13-(3-methylsulfonylphenoxy)tridecanoate
PubChem CID22759213
Molecular FormulaC24H38O7S
Molecular Weight470.63 g/mol
Exact Mass470.23
IUPAC Nameethyl 8-acetyl-12-hydroxy-13-(3-methylsulfonylphenoxy)tridecanoate
SMILESCCOC(=O)CCCCCCC(CCCC(O)COc1cccc(S(C)(=O)=O)c1)C(C)=O
InChIInChI=1S/C24H38O7S/c1-4-30-24(27)16-8-6-5-7-11-20(19(2)25)12-9-13-21(26)18-31-22-14-10-15-23(17-22)32(3,28)29/h10,14-15,17,20-21,26H,4-9,11-13,16,18H2,1-3H3
InChIKeyJNYYHDNIGVRZEJ-UHFFFAOYSA-N
XLogP4.11
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.63
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 8-acetyl-12-hydroxy-13-(3-iodophenoxy)tridecanoate
CID 22759222
8-acetyl-13-(3-acetylphenoxy)-12-hydroxytridecanoic acid
CID 22759273
[2-hydroxy-3-(3-methylsulfonylphenoxy)propyl] carbamate
CID 175231524
ethyl 7-[(4-hydroxy-5-pyrimidin-5-yloxypentyl)-methylsulfonylamino]heptanoate
CID 21401570
2-ethoxy-3-(3-methylsulfonylphenoxy)propanoic acid
CID 63074684
2-ethoxy-3-(3-methylsulfonylphenoxy)propan-1-amine
CID 63070637
butyl 2-(3-methylsulfonylphenoxy)acetate
CID 54942460
(2R)-1-(3-methylsulfonylphenoxy)-3-phenylmethoxypropan-2-ol
CID 167872482
2-(3-methylsulfonylphenoxy)pentanehydrazide
CID 83048030
3-(3-methylsulfonylphenoxy)propanamide
CID 55149798
8-acetyl-13-(2-fluorophenoxy)-12-hydroxytridecanoic acid
CID 22759250
2-methyl-3-(3-methylsulfonylphenoxy)propanethioamide
CID 43807014

Frequently Asked Questions

What is the IUPAC name of ethyl 8-acetyl-12-hydroxy-13-(3-methylsulfonylphenoxy)tridecanoate?
The IUPAC name of ethyl 8-acetyl-12-hydroxy-13-(3-methylsulfonylphenoxy)tridecanoate (CID 22759213) is ethyl 8-acetyl-12-hydroxy-13-(3-methylsulfonylphenoxy)tridecanoate.
What is the SMILES notation for ethyl 8-acetyl-12-hydroxy-13-(3-methylsulfonylphenoxy)tridecanoate?
The canonical SMILES for ethyl 8-acetyl-12-hydroxy-13-(3-methylsulfonylphenoxy)tridecanoate is CCOC(=O)CCCCCCC(CCCC(O)COc1cccc(S(C)(=O)=O)c1)C(C)=O.
What is the InChIKey of ethyl 8-acetyl-12-hydroxy-13-(3-methylsulfonylphenoxy)tridecanoate?
The InChIKey is JNYYHDNIGVRZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O7S/c1-4-30-24(27)16-8-6-5-7-11-20(19(2)25)12-9-13-21(26)18-31-22-14-10-15-23(17-22)32(3,28)29/h10,14-15,17,20-21,26H,4-9,11-13,16,18H2,1-3H3.
What are the key properties of ethyl 8-acetyl-12-hydroxy-13-(3-methylsulfonylphenoxy)tridecanoate?
ethyl 8-acetyl-12-hydroxy-13-(3-methylsulfonylphenoxy)tridecanoate has a molecular weight of 470.63 g/mol, XLogP of 4.11, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-acetyl-12-hydroxy-13-(3-methylsulfonylphenoxy)tridecanoate is sourced from PubChem (CID 22759213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).