(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-3-[2-[4-(2-hydroxyethoxy)phenyl]ethyl]-1,3-oxazolidin-2-one

C23H27NO6 — CID 11441342

IUPAC(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-3-[2-[4-(2-hydroxyethoxy)phenyl]ethyl]-1,3-oxazolidin-2-one
SMILESCC1(C)OCc2cc([C@@H]3CN(CCc4ccc(OCCO)cc4)C(=O)O3)ccc2O1
InChIInChI=1S/C23H27NO6/c1-23(2)28-15-18-13-17(5-8-20(18)30-23)21-14-24(22(26)29-21)10-9-16-3-6-19(7-4-16)27-12-11-25/h3-8,13,21,25H,9-12,14-15H2,1-2H3/t21-/m0/s1
InChIKeyPSXABMJMAKZEJO-NRFANRHFSA-N
MW413.47 g/mol
LogP3.44
Rot. Bonds7

About (5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-3-[2-[4-(2-hydroxyethoxy)phenyl]ethyl]-1,3-oxazolidin-2-one

(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-3-[2-[4-(2-hydroxyethoxy)phenyl]ethyl]-1,3-oxazolidin-2-one (PubChem CID 11441342) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is (5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-3-[2-[4-(2-hydroxyethoxy)phenyl]ethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-3-[2-[4-(2-hydroxyethoxy)phenyl]ethyl]-1,3-oxazolidin-2-one
PubChem CID11441342
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Name(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-3-[2-[4-(2-hydroxyethoxy)phenyl]ethyl]-1,3-oxazolidin-2-one
SMILESCC1(C)OCc2cc([C@@H]3CN(CCc4ccc(OCCO)cc4)C(=O)O3)ccc2O1
InChIInChI=1S/C23H27NO6/c1-23(2)28-15-18-13-17(5-8-20(18)30-23)21-14-24(22(26)29-21)10-9-16-3-6-19(7-4-16)27-12-11-25/h3-8,13,21,25H,9-12,14-15H2,1-2H3/t21-/m0/s1
InChIKeyPSXABMJMAKZEJO-NRFANRHFSA-N
XLogP3.44
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-3-[2-[4-(2-hydroxyethoxy)phenyl]ethyl]-1,3-oxazolidin-2-one?
The IUPAC name of (5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-3-[2-[4-(2-hydroxyethoxy)phenyl]ethyl]-1,3-oxazolidin-2-one (CID 11441342) is (5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-3-[2-[4-(2-hydroxyethoxy)phenyl]ethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-3-[2-[4-(2-hydroxyethoxy)phenyl]ethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-3-[2-[4-(2-hydroxyethoxy)phenyl]ethyl]-1,3-oxazolidin-2-one is CC1(C)OCc2cc([C@@H]3CN(CCc4ccc(OCCO)cc4)C(=O)O3)ccc2O1.
What is the InChIKey of (5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-3-[2-[4-(2-hydroxyethoxy)phenyl]ethyl]-1,3-oxazolidin-2-one?
The InChIKey is PSXABMJMAKZEJO-NRFANRHFSA-N. The full InChI is InChI=1S/C23H27NO6/c1-23(2)28-15-18-13-17(5-8-20(18)30-23)21-14-24(22(26)29-21)10-9-16-3-6-19(7-4-16)27-12-11-25/h3-8,13,21,25H,9-12,14-15H2,1-2H3/t21-/m0/s1.
What are the key properties of (5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-3-[2-[4-(2-hydroxyethoxy)phenyl]ethyl]-1,3-oxazolidin-2-one?
(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-3-[2-[4-(2-hydroxyethoxy)phenyl]ethyl]-1,3-oxazolidin-2-one has a molecular weight of 413.47 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-3-[2-[4-(2-hydroxyethoxy)phenyl]ethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 11441342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).