(4S)-3-[(1R,4S,5R)-4-hydroxy-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one

C14H17NO6 — CID 102375932

IUPAC(4S)-3-[(1R,4S,5R)-4-hydroxy-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1C(=O)[C@@H]1C[C@@H]2C=C[C@@]1(O)C(=O)O2
InChIInChI=1S/C14H17NO6/c1-7(2)10-6-20-13(18)15(10)11(16)9-5-8-3-4-14(9,19)12(17)21-8/h3-4,7-10,19H,5-6H2,1-2H3/t8-,9-,10+,14-/m0/s1
InChIKeyWKCDJMAEKIICRW-RZGXBDKHSA-N
MW295.29 g/mol
LogP0.22
Rot. Bonds2

About (4S)-3-[(1R,4S,5R)-4-hydroxy-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[(1R,4S,5R)-4-hydroxy-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 102375932) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is (4S)-3-[(1R,4S,5R)-4-hydroxy-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(1R,4S,5R)-4-hydroxy-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID102375932
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Name(4S)-3-[(1R,4S,5R)-4-hydroxy-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1C(=O)[C@@H]1C[C@@H]2C=C[C@@]1(O)C(=O)O2
InChIInChI=1S/C14H17NO6/c1-7(2)10-6-20-13(18)15(10)11(16)9-5-8-3-4-14(9,19)12(17)21-8/h3-4,7-10,19H,5-6H2,1-2H3/t8-,9-,10+,14-/m0/s1
InChIKeyWKCDJMAEKIICRW-RZGXBDKHSA-N
XLogP0.22
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S)-3-[(1R,4S,5R)-4-hydroxy-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

1-Hydroxy-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 85344783
prop-2-enyl (1R,4S,6S)-1,4-dihydroxy-6-(morpholine-4-carbonyl)cyclohex-2-ene-1-carboxylate
CID 162417871
(1R,2S,6R,7R)-1-hydroxy-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 10955182
(1R,2R,6S,7R)-1-hydroxy-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 15781229
(4S)-3-(4-hydroxy-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbonyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 100954294
(1S,2R,6S,7S)-1-hydroxy-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 101051178
(4S)-3-[(1S,4R,5S)-4-hydroxy-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 101936765
tert-butyl N-[2-[(1R,4R,5S,6S)-4-hydroxy-3-oxo-5-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-2-oxabicyclo[2.2.2]oct-7-en-6-yl]ethyl]carbamate
CID 177442095
4-Hydroxy-5-methyl-8-(morpholine-4-carbonyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one
CID 177557730

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(1R,4S,5R)-4-hydroxy-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(1R,4S,5R)-4-hydroxy-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 102375932) is (4S)-3-[(1R,4S,5R)-4-hydroxy-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(1R,4S,5R)-4-hydroxy-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(1R,4S,5R)-4-hydroxy-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@H]1COC(=O)N1C(=O)[C@@H]1C[C@@H]2C=C[C@@]1(O)C(=O)O2.
What is the InChIKey of (4S)-3-[(1R,4S,5R)-4-hydroxy-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is WKCDJMAEKIICRW-RZGXBDKHSA-N. The full InChI is InChI=1S/C14H17NO6/c1-7(2)10-6-20-13(18)15(10)11(16)9-5-8-3-4-14(9,19)12(17)21-8/h3-4,7-10,19H,5-6H2,1-2H3/t8-,9-,10+,14-/m0/s1.
What are the key properties of (4S)-3-[(1R,4S,5R)-4-hydroxy-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[(1R,4S,5R)-4-hydroxy-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 295.29 g/mol, XLogP of 0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(1R,4S,5R)-4-hydroxy-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 102375932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).