(5S)-5-[3-[3-[4-(4-hydroxycyclohexyl)-2-propylphenoxy]propoxy]phenyl]-1,3-oxazolidine-2,4-dione

C27H33NO6 — CID 54580273

IUPAC(5S)-5-[3-[3-[4-(4-hydroxycyclohexyl)-2-propylphenoxy]propoxy]phenyl]-1,3-oxazolidine-2,4-dione
SMILESCCCc1cc(C2CCC(O)CC2)ccc1OCCCOc1cccc([C@@H]2OC(=O)NC2=O)c1
InChIInChI=1S/C27H33NO6/c1-2-5-20-16-19(18-8-11-22(29)12-9-18)10-13-24(20)33-15-4-14-32-23-7-3-6-21(17-23)25-26(30)28-27(31)34-25/h3,6-7,10,13,16-18,22,25,29H,2,4-5,8-9,11-12,14-15H2,1H3,(H,28,30,31)/t18?,22?,25-/m0/s1
InChIKeyOPQJUFLWHVVYLE-OSHJFMDRSA-N
MW467.56 g/mol
LogP4.81
Rot. Bonds10

About (5S)-5-[3-[3-[4-(4-hydroxycyclohexyl)-2-propylphenoxy]propoxy]phenyl]-1,3-oxazolidine-2,4-dione

(5S)-5-[3-[3-[4-(4-hydroxycyclohexyl)-2-propylphenoxy]propoxy]phenyl]-1,3-oxazolidine-2,4-dione (PubChem CID 54580273) has the molecular formula C27H33NO6 and a molecular weight of 467.56 g/mol. Its IUPAC name is (5S)-5-[3-[3-[4-(4-hydroxycyclohexyl)-2-propylphenoxy]propoxy]phenyl]-1,3-oxazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[3-[3-[4-(4-hydroxycyclohexyl)-2-propylphenoxy]propoxy]phenyl]-1,3-oxazolidine-2,4-dione
PubChem CID54580273
Molecular FormulaC27H33NO6
Molecular Weight467.56 g/mol
Exact Mass467.23
IUPAC Name(5S)-5-[3-[3-[4-(4-hydroxycyclohexyl)-2-propylphenoxy]propoxy]phenyl]-1,3-oxazolidine-2,4-dione
SMILESCCCc1cc(C2CCC(O)CC2)ccc1OCCCOc1cccc([C@@H]2OC(=O)NC2=O)c1
InChIInChI=1S/C27H33NO6/c1-2-5-20-16-19(18-8-11-22(29)12-9-18)10-13-24(20)33-15-4-14-32-23-7-3-6-21(17-23)25-26(30)28-27(31)34-25/h3,6-7,10,13,16-18,22,25,29H,2,4-5,8-9,11-12,14-15H2,1H3,(H,28,30,31)/t18?,22?,25-/m0/s1
InChIKeyOPQJUFLWHVVYLE-OSHJFMDRSA-N
XLogP4.81
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[3-[3-[4-(4-hydroxycyclohexyl)-2-propylphenoxy]propoxy]phenyl]-1,3-oxazolidine-2,4-dione?
The IUPAC name of (5S)-5-[3-[3-[4-(4-hydroxycyclohexyl)-2-propylphenoxy]propoxy]phenyl]-1,3-oxazolidine-2,4-dione (CID 54580273) is (5S)-5-[3-[3-[4-(4-hydroxycyclohexyl)-2-propylphenoxy]propoxy]phenyl]-1,3-oxazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[3-[3-[4-(4-hydroxycyclohexyl)-2-propylphenoxy]propoxy]phenyl]-1,3-oxazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[3-[3-[4-(4-hydroxycyclohexyl)-2-propylphenoxy]propoxy]phenyl]-1,3-oxazolidine-2,4-dione is CCCc1cc(C2CCC(O)CC2)ccc1OCCCOc1cccc([C@@H]2OC(=O)NC2=O)c1.
What is the InChIKey of (5S)-5-[3-[3-[4-(4-hydroxycyclohexyl)-2-propylphenoxy]propoxy]phenyl]-1,3-oxazolidine-2,4-dione?
The InChIKey is OPQJUFLWHVVYLE-OSHJFMDRSA-N. The full InChI is InChI=1S/C27H33NO6/c1-2-5-20-16-19(18-8-11-22(29)12-9-18)10-13-24(20)33-15-4-14-32-23-7-3-6-21(17-23)25-26(30)28-27(31)34-25/h3,6-7,10,13,16-18,22,25,29H,2,4-5,8-9,11-12,14-15H2,1H3,(H,28,30,31)/t18?,22?,25-/m0/s1.
What are the key properties of (5S)-5-[3-[3-[4-(4-hydroxycyclohexyl)-2-propylphenoxy]propoxy]phenyl]-1,3-oxazolidine-2,4-dione?
(5S)-5-[3-[3-[4-(4-hydroxycyclohexyl)-2-propylphenoxy]propoxy]phenyl]-1,3-oxazolidine-2,4-dione has a molecular weight of 467.56 g/mol, XLogP of 4.81, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[3-[3-[4-(4-hydroxycyclohexyl)-2-propylphenoxy]propoxy]phenyl]-1,3-oxazolidine-2,4-dione is sourced from PubChem (CID 54580273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).