[2-hydroxy-4-[1-methylsulfonyloxy-2-(propan-2-ylamino)ethyl]phenyl] octadecanoate

C30H53NO6S — CID 20535348

IUPAC[2-hydroxy-4-[1-methylsulfonyloxy-2-(propan-2-ylamino)ethyl]phenyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)Oc1ccc(C(CNC(C)C)OS(C)(=O)=O)cc1O
InChIInChI=1S/C30H53NO6S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30(33)36-28-22-21-26(23-27(28)32)29(24-31-25(2)3)37-38(4,34)35/h21-23,25,29,31-32H,5-20,24H2,1-4H3
InChIKeyXYCNDMKROJXNOT-UHFFFAOYSA-N
MW555.82 g/mol
LogP7.57
Rot. Bonds23

About [2-hydroxy-4-[1-methylsulfonyloxy-2-(propan-2-ylamino)ethyl]phenyl] octadecanoate

[2-hydroxy-4-[1-methylsulfonyloxy-2-(propan-2-ylamino)ethyl]phenyl] octadecanoate (PubChem CID 20535348) has the molecular formula C30H53NO6S and a molecular weight of 555.82 g/mol. Its IUPAC name is [2-hydroxy-4-[1-methylsulfonyloxy-2-(propan-2-ylamino)ethyl]phenyl] octadecanoate.

Molecular Properties

Compound Name[2-hydroxy-4-[1-methylsulfonyloxy-2-(propan-2-ylamino)ethyl]phenyl] octadecanoate
PubChem CID20535348
Molecular FormulaC30H53NO6S
Molecular Weight555.82 g/mol
Exact Mass555.36
IUPAC Name[2-hydroxy-4-[1-methylsulfonyloxy-2-(propan-2-ylamino)ethyl]phenyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)Oc1ccc(C(CNC(C)C)OS(C)(=O)=O)cc1O
InChIInChI=1S/C30H53NO6S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30(33)36-28-22-21-26(23-27(28)32)29(24-31-25(2)3)37-38(4,34)35/h21-23,25,29,31-32H,5-20,24H2,1-4H3
InChIKeyXYCNDMKROJXNOT-UHFFFAOYSA-N
XLogP7.57
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.82
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] dodecanoate;hydrochloride
CID 70554518
(2-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl) octanoate
CID 15339454
(2-hydroxy-5-methylphenyl) octanoate
CID 101290745
(2,3-dihydroxyphenyl) octanoate
CID 174963851
[2-hexanoyloxy-4-[2-oxo-1-(propan-2-ylamino)ethyl]phenyl] hexanoate
CID 88809282
[3,6,7,10,11-penta(undecanoyloxy)triphenylen-2-yl] undecanoate
CID 131883737
[3,6,7,10,11,14,15-hepta(nonanoyloxy)tetraphenylen-2-yl] nonanoate
CID 102175118
[3,6,7,10,11-penta(dodecanoyloxy)triphenylen-2-yl] dodecanoate
CID 101120967
[3,6,7,10,11-penta(nonanoyloxy)triphenylen-2-yl] nonanoate
CID 131883736
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] 7,7-dimethyloctanoate
CID 54402014
(2-decanoyloxy-4-methylphenyl) decanoate
CID 140675700

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-4-[1-methylsulfonyloxy-2-(propan-2-ylamino)ethyl]phenyl] octadecanoate?
The IUPAC name of [2-hydroxy-4-[1-methylsulfonyloxy-2-(propan-2-ylamino)ethyl]phenyl] octadecanoate (CID 20535348) is [2-hydroxy-4-[1-methylsulfonyloxy-2-(propan-2-ylamino)ethyl]phenyl] octadecanoate.
What is the SMILES notation for [2-hydroxy-4-[1-methylsulfonyloxy-2-(propan-2-ylamino)ethyl]phenyl] octadecanoate?
The canonical SMILES for [2-hydroxy-4-[1-methylsulfonyloxy-2-(propan-2-ylamino)ethyl]phenyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)Oc1ccc(C(CNC(C)C)OS(C)(=O)=O)cc1O.
What is the InChIKey of [2-hydroxy-4-[1-methylsulfonyloxy-2-(propan-2-ylamino)ethyl]phenyl] octadecanoate?
The InChIKey is XYCNDMKROJXNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H53NO6S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30(33)36-28-22-21-26(23-27(28)32)29(24-31-25(2)3)37-38(4,34)35/h21-23,25,29,31-32H,5-20,24H2,1-4H3.
What are the key properties of [2-hydroxy-4-[1-methylsulfonyloxy-2-(propan-2-ylamino)ethyl]phenyl] octadecanoate?
[2-hydroxy-4-[1-methylsulfonyloxy-2-(propan-2-ylamino)ethyl]phenyl] octadecanoate has a molecular weight of 555.82 g/mol, XLogP of 7.57, 23 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-4-[1-methylsulfonyloxy-2-(propan-2-ylamino)ethyl]phenyl] octadecanoate is sourced from PubChem (CID 20535348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).