(4S)-3-[(E,2S,3R)-3-hydroxy-2-methyl-2-phenylmethoxyhex-4-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one

C22H31NO5 — CID 11188435

IUPAC(4S)-3-[(E,2S,3R)-3-hydroxy-2-methyl-2-phenylmethoxyhex-4-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESC/C=C/[C@@H](O)[C@](C)(OCc1ccccc1)C(=O)N1C(=O)OC(C)(C)[C@@H]1C(C)C
InChIInChI=1S/C22H31NO5/c1-7-11-17(24)22(6,27-14-16-12-9-8-10-13-16)19(25)23-18(15(2)3)21(4,5)28-20(23)26/h7-13,15,17-18,24H,14H2,1-6H3/b11-7+/t17-,18+,22+/m1/s1
InChIKeyYWVPJFZEMHCLRT-IWCIFRIFSA-N
MW389.49 g/mol
LogP3.68
Rot. Bonds7

About (4S)-3-[(E,2S,3R)-3-hydroxy-2-methyl-2-phenylmethoxyhex-4-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[(E,2S,3R)-3-hydroxy-2-methyl-2-phenylmethoxyhex-4-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 11188435) has the molecular formula C22H31NO5 and a molecular weight of 389.49 g/mol. Its IUPAC name is (4S)-3-[(E,2S,3R)-3-hydroxy-2-methyl-2-phenylmethoxyhex-4-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(E,2S,3R)-3-hydroxy-2-methyl-2-phenylmethoxyhex-4-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID11188435
Molecular FormulaC22H31NO5
Molecular Weight389.49 g/mol
Exact Mass389.22
IUPAC Name(4S)-3-[(E,2S,3R)-3-hydroxy-2-methyl-2-phenylmethoxyhex-4-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESC/C=C/[C@@H](O)[C@](C)(OCc1ccccc1)C(=O)N1C(=O)OC(C)(C)[C@@H]1C(C)C
InChIInChI=1S/C22H31NO5/c1-7-11-17(24)22(6,27-14-16-12-9-8-10-13-16)19(25)23-18(15(2)3)21(4,5)28-20(23)26/h7-13,15,17-18,24H,14H2,1-6H3/b11-7+/t17-,18+,22+/m1/s1
InChIKeyYWVPJFZEMHCLRT-IWCIFRIFSA-N
XLogP3.68
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4S)-3-[(E,2S,3R)-3-hydroxy-2-methyl-2-phenylmethoxyhex-4-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

(4S)-3-[(2R)-2-benzyl-3-(dibenzylamino)propanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 23583463
(4S)-3-[(2S,3R)-3-hydroxy-2-methyl-3-(1,2-oxazol-5-yl)-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
CID 58354377
benzyl 4-[(1S)-2-(5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)-1-fluoro-2-oxoethyl]piperidine-1-carboxylate
CID 121438709
(E,4R,5S)-5,6-dimethyl-6-phenylmethoxyhept-2-en-4-ol
CID 10014921
(4R)-3-[(2R)-3-(benzylamino)-2-phenylpropanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 73212174
(4S)-3-[(E,4S,5S)-5-methoxy-4-methylhex-2-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 132849567
(4S)-3-[(2S,3S)-2-[[benzyl-[(1R)-1-phenylethyl]amino]methyl]-3-hydroxy-3-phenylpropanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 23583189
(4S)-3-[(2R)-2-[[benzyl-[(1S)-1-phenylethyl]amino]methyl]-3-methylbutanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 101367508
(4S)-3-[(2S,3S)-2-[[4-(4-fluorophenyl)phenyl]methoxy]-3-hydroxy-2-methyl-3-(5-methylsulfanyl-1,2-oxazol-3-yl)propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
CID 58354291
(4S)-3-[(3R)-2-fluoro-3-hydroxy-2-methylpent-4-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 139309212
(4S)-3-(2-fluoro-3-hydroxy-2-methylpent-4-enoyl)-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 138733883
(4S)-3-[(2R,3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 146316690

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(E,2S,3R)-3-hydroxy-2-methyl-2-phenylmethoxyhex-4-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(E,2S,3R)-3-hydroxy-2-methyl-2-phenylmethoxyhex-4-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one (CID 11188435) is (4S)-3-[(E,2S,3R)-3-hydroxy-2-methyl-2-phenylmethoxyhex-4-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(E,2S,3R)-3-hydroxy-2-methyl-2-phenylmethoxyhex-4-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(E,2S,3R)-3-hydroxy-2-methyl-2-phenylmethoxyhex-4-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one is C/C=C/[C@@H](O)[C@](C)(OCc1ccccc1)C(=O)N1C(=O)OC(C)(C)[C@@H]1C(C)C.
What is the InChIKey of (4S)-3-[(E,2S,3R)-3-hydroxy-2-methyl-2-phenylmethoxyhex-4-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is YWVPJFZEMHCLRT-IWCIFRIFSA-N. The full InChI is InChI=1S/C22H31NO5/c1-7-11-17(24)22(6,27-14-16-12-9-8-10-13-16)19(25)23-18(15(2)3)21(4,5)28-20(23)26/h7-13,15,17-18,24H,14H2,1-6H3/b11-7+/t17-,18+,22+/m1/s1.
What are the key properties of (4S)-3-[(E,2S,3R)-3-hydroxy-2-methyl-2-phenylmethoxyhex-4-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[(E,2S,3R)-3-hydroxy-2-methyl-2-phenylmethoxyhex-4-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 389.49 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(E,2S,3R)-3-hydroxy-2-methyl-2-phenylmethoxyhex-4-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 11188435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).