(4R,5S)-5-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-propyl-1,3-oxazolidin-2-one

C12H21NO5 — CID 46236991

IUPAC(4R,5S)-5-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-propyl-1,3-oxazolidin-2-one
SMILESCCC[C@H]1NC(=O)O[C@@H]1[C@@H]1OC(C)(C)O[C@H]1CO
InChIInChI=1S/C12H21NO5/c1-4-5-7-9(16-11(15)13-7)10-8(6-14)17-12(2,3)18-10/h7-10,14H,4-6H2,1-3H3,(H,13,15)/t7-,8+,9+,10-/m1/s1
InChIKeyPNKXOFXXGHLGOJ-XFWSIPNHSA-N
MW259.30 g/mol
LogP0.78
Rot. Bonds4

About (4R,5S)-5-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-propyl-1,3-oxazolidin-2-one

(4R,5S)-5-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-propyl-1,3-oxazolidin-2-one (PubChem CID 46236991) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is (4R,5S)-5-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-propyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-5-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-propyl-1,3-oxazolidin-2-one
PubChem CID46236991
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name(4R,5S)-5-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-propyl-1,3-oxazolidin-2-one
SMILESCCC[C@H]1NC(=O)O[C@@H]1[C@@H]1OC(C)(C)O[C@H]1CO
InChIInChI=1S/C12H21NO5/c1-4-5-7-9(16-11(15)13-7)10-8(6-14)17-12(2,3)18-10/h7-10,14H,4-6H2,1-3H3,(H,13,15)/t7-,8+,9+,10-/m1/s1
InChIKeyPNKXOFXXGHLGOJ-XFWSIPNHSA-N
XLogP0.78
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-propyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5S)-5-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-propyl-1,3-oxazolidin-2-one (CID 46236991) is (4R,5S)-5-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-propyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5S)-5-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-propyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5S)-5-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-propyl-1,3-oxazolidin-2-one is CCC[C@H]1NC(=O)O[C@@H]1[C@@H]1OC(C)(C)O[C@H]1CO.
What is the InChIKey of (4R,5S)-5-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-propyl-1,3-oxazolidin-2-one?
The InChIKey is PNKXOFXXGHLGOJ-XFWSIPNHSA-N. The full InChI is InChI=1S/C12H21NO5/c1-4-5-7-9(16-11(15)13-7)10-8(6-14)17-12(2,3)18-10/h7-10,14H,4-6H2,1-3H3,(H,13,15)/t7-,8+,9+,10-/m1/s1.
What are the key properties of (4R,5S)-5-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-propyl-1,3-oxazolidin-2-one?
(4R,5S)-5-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-propyl-1,3-oxazolidin-2-one has a molecular weight of 259.30 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-propyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 46236991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).