(4S)-3-[(2R,3R)-3-(3-ethyl-2-methyloxiran-2-yl)-3-(methoxymethoxy)-2-methylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

C17H29NO6 — CID 163055098

IUPAC(4S)-3-[(2R,3R)-3-(3-ethyl-2-methyloxiran-2-yl)-3-(methoxymethoxy)-2-methylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCCC1OC1(C)[C@H](OCOC)[C@@H](C)C(=O)N1C(=O)OC[C@@H]1C(C)C
InChIInChI=1S/C17H29NO6/c1-7-13-17(5,24-13)14(23-9-21-6)11(4)15(19)18-12(10(2)3)8-22-16(18)20/h10-14H,7-9H2,1-6H3/t11-,12-,13?,14-,17?/m1/s1
InChIKeyDMBYGHSIWBDJGS-QBMKOXDISA-N
MW343.42 g/mol
LogP2.18
Rot. Bonds8

About (4S)-3-[(2R,3R)-3-(3-ethyl-2-methyloxiran-2-yl)-3-(methoxymethoxy)-2-methylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[(2R,3R)-3-(3-ethyl-2-methyloxiran-2-yl)-3-(methoxymethoxy)-2-methylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 163055098) has the molecular formula C17H29NO6 and a molecular weight of 343.42 g/mol. Its IUPAC name is (4S)-3-[(2R,3R)-3-(3-ethyl-2-methyloxiran-2-yl)-3-(methoxymethoxy)-2-methylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2R,3R)-3-(3-ethyl-2-methyloxiran-2-yl)-3-(methoxymethoxy)-2-methylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID163055098
Molecular FormulaC17H29NO6
Molecular Weight343.42 g/mol
Exact Mass343.20
IUPAC Name(4S)-3-[(2R,3R)-3-(3-ethyl-2-methyloxiran-2-yl)-3-(methoxymethoxy)-2-methylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCCC1OC1(C)[C@H](OCOC)[C@@H](C)C(=O)N1C(=O)OC[C@@H]1C(C)C
InChIInChI=1S/C17H29NO6/c1-7-13-17(5,24-13)14(23-9-21-6)11(4)15(19)18-12(10(2)3)8-22-16(18)20/h10-14H,7-9H2,1-6H3/t11-,12-,13?,14-,17?/m1/s1
InChIKeyDMBYGHSIWBDJGS-QBMKOXDISA-N
XLogP2.18
TPSA77.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(4S)-3-[(2S,4S,5S)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-5-(methoxymethoxy)-2,4-dimethylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 10646255
3-[2-[5-[1-[Tert-butyl(dimethyl)silyl]oxypropyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]propanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 163012731
(4S)-3-[(2S)-2-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]propanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 163012732
(4S)-3-[(2R)-2-[(4R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]propanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 163012733
3-[3-(1-Ethoxyethoxy)-3-(3-ethyl-2-methyloxiran-2-yl)-2-methylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 163052449
(4S)-3-[(2R,3R)-3-(1-ethoxyethoxy)-3-[(2S,3R)-3-ethyl-2-methyloxiran-2-yl]-2-methylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 163052450
3-[3-(3-Ethyl-2-methyloxiran-2-yl)-3-(methoxymethoxy)-2-methylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 163055097

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2R,3R)-3-(3-ethyl-2-methyloxiran-2-yl)-3-(methoxymethoxy)-2-methylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2R,3R)-3-(3-ethyl-2-methyloxiran-2-yl)-3-(methoxymethoxy)-2-methylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 163055098) is (4S)-3-[(2R,3R)-3-(3-ethyl-2-methyloxiran-2-yl)-3-(methoxymethoxy)-2-methylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2R,3R)-3-(3-ethyl-2-methyloxiran-2-yl)-3-(methoxymethoxy)-2-methylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2R,3R)-3-(3-ethyl-2-methyloxiran-2-yl)-3-(methoxymethoxy)-2-methylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is CCC1OC1(C)[C@H](OCOC)[C@@H](C)C(=O)N1C(=O)OC[C@@H]1C(C)C.
What is the InChIKey of (4S)-3-[(2R,3R)-3-(3-ethyl-2-methyloxiran-2-yl)-3-(methoxymethoxy)-2-methylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is DMBYGHSIWBDJGS-QBMKOXDISA-N. The full InChI is InChI=1S/C17H29NO6/c1-7-13-17(5,24-13)14(23-9-21-6)11(4)15(19)18-12(10(2)3)8-22-16(18)20/h10-14H,7-9H2,1-6H3/t11-,12-,13?,14-,17?/m1/s1.
What are the key properties of (4S)-3-[(2R,3R)-3-(3-ethyl-2-methyloxiran-2-yl)-3-(methoxymethoxy)-2-methylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[(2R,3R)-3-(3-ethyl-2-methyloxiran-2-yl)-3-(methoxymethoxy)-2-methylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 343.42 g/mol, XLogP of 2.18, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2R,3R)-3-(3-ethyl-2-methyloxiran-2-yl)-3-(methoxymethoxy)-2-methylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 163055098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).