(4S)-4-benzyl-3-[(Z,2S)-2-hydroxy-5-methyl-6-(oxan-2-yloxy)hex-4-enoyl]-1,3-oxazolidin-2-one

C22H29NO6 — CID 10621193

IUPAC(4S)-4-benzyl-3-[(Z,2S)-2-hydroxy-5-methyl-6-(oxan-2-yloxy)hex-4-enoyl]-1,3-oxazolidin-2-one
SMILESC/C(=C/C[C@H](O)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)COC1CCCCO1
InChIInChI=1S/C22H29NO6/c1-16(14-28-20-9-5-6-12-27-20)10-11-19(24)21(25)23-18(15-29-22(23)26)13-17-7-3-2-4-8-17/h2-4,7-8,10,18-20,24H,5-6,9,11-15H2,1H3/b16-10-/t18-,19-,20?/m0/s1
InChIKeyNIHHPZJRCYDYPW-HXPGHZRCSA-N
MW403.48 g/mol
LogP2.82
Rot. Bonds8

About (4S)-4-benzyl-3-[(Z,2S)-2-hydroxy-5-methyl-6-(oxan-2-yloxy)hex-4-enoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(Z,2S)-2-hydroxy-5-methyl-6-(oxan-2-yloxy)hex-4-enoyl]-1,3-oxazolidin-2-one (PubChem CID 10621193) has the molecular formula C22H29NO6 and a molecular weight of 403.48 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(Z,2S)-2-hydroxy-5-methyl-6-(oxan-2-yloxy)hex-4-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(Z,2S)-2-hydroxy-5-methyl-6-(oxan-2-yloxy)hex-4-enoyl]-1,3-oxazolidin-2-one
PubChem CID10621193
Molecular FormulaC22H29NO6
Molecular Weight403.48 g/mol
Exact Mass403.20
IUPAC Name(4S)-4-benzyl-3-[(Z,2S)-2-hydroxy-5-methyl-6-(oxan-2-yloxy)hex-4-enoyl]-1,3-oxazolidin-2-one
SMILESC/C(=C/C[C@H](O)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)COC1CCCCO1
InChIInChI=1S/C22H29NO6/c1-16(14-28-20-9-5-6-12-27-20)10-11-19(24)21(25)23-18(15-29-22(23)26)13-17-7-3-2-4-8-17/h2-4,7-8,10,18-20,24H,5-6,9,11-15H2,1H3/b16-10-/t18-,19-,20?/m0/s1
InChIKeyNIHHPZJRCYDYPW-HXPGHZRCSA-N
XLogP2.82
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(4S)-4-benzyl-3-[(2S,6R)-2-methyl-6-(oxan-2-yloxy)heptanoyl]-1,3-oxazolidin-2-one
CID 178078188
4-benzyl-3-[2-(cyclobutylmethyl)-3-(oxan-2-yloxyamino)propanoyl]-1,3-oxazolidin-2-one
CID 76652342
N-[3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-(cyclohexylmethyl)-3-oxopropyl]-N-(oxan-2-yloxy)formamide
CID 76652351
tert-butyl (4S)-4-[(2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-hydroxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 59043343
(2R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methylbutane-1,3-dione
CID 102120797
(2R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-cyclopentylpentane-1,4-dione
CID 59971923
(4S)-4-benzyl-3-[(E,2S)-2,4-dimethyl-6-phenylmethoxyhex-4-enoyl]-1,3-oxazolidin-2-one
CID 11661446
(4R)-4-benzyl-3-[(E,2S)-6-(1,3-dioxolan-2-yl)-2-methylhex-4-enoyl]-1,3-oxazolidin-2-one
CID 11485168
4-benzyl-3-(2-cyclopentyloxyacetyl)-1,3-oxazolidin-2-one
CID 175591418
(3R)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-4-oxobutanal
CID 14609646
(4S)-3-acetyl-4-benzyl-1,3-oxazolidin-2-one
CID 735929
(4R)-4-benzyl-3-[(2S)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one
CID 118941522

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(Z,2S)-2-hydroxy-5-methyl-6-(oxan-2-yloxy)hex-4-enoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(Z,2S)-2-hydroxy-5-methyl-6-(oxan-2-yloxy)hex-4-enoyl]-1,3-oxazolidin-2-one (CID 10621193) is (4S)-4-benzyl-3-[(Z,2S)-2-hydroxy-5-methyl-6-(oxan-2-yloxy)hex-4-enoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(Z,2S)-2-hydroxy-5-methyl-6-(oxan-2-yloxy)hex-4-enoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(Z,2S)-2-hydroxy-5-methyl-6-(oxan-2-yloxy)hex-4-enoyl]-1,3-oxazolidin-2-one is C/C(=C/C[C@H](O)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)COC1CCCCO1.
What is the InChIKey of (4S)-4-benzyl-3-[(Z,2S)-2-hydroxy-5-methyl-6-(oxan-2-yloxy)hex-4-enoyl]-1,3-oxazolidin-2-one?
The InChIKey is NIHHPZJRCYDYPW-HXPGHZRCSA-N. The full InChI is InChI=1S/C22H29NO6/c1-16(14-28-20-9-5-6-12-27-20)10-11-19(24)21(25)23-18(15-29-22(23)26)13-17-7-3-2-4-8-17/h2-4,7-8,10,18-20,24H,5-6,9,11-15H2,1H3/b16-10-/t18-,19-,20?/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(Z,2S)-2-hydroxy-5-methyl-6-(oxan-2-yloxy)hex-4-enoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(Z,2S)-2-hydroxy-5-methyl-6-(oxan-2-yloxy)hex-4-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 403.48 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(Z,2S)-2-hydroxy-5-methyl-6-(oxan-2-yloxy)hex-4-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 10621193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).