(4S)-3-[(2S,3R)-3-hydroxy-2-methyl-5-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]pentanoyl]-4-phenyl-1,3-oxazolidin-2-one

C22H31NO6 — CID 11625597

IUPAC(4S)-3-[(2S,3R)-3-hydroxy-2-methyl-5-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]pentanoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESC[C@@H]1C[C@@H](CC[C@@H](O)[C@H](C)C(=O)N2C(=O)OC[C@@H]2c2ccccc2)OC(C)(C)O1
InChIInChI=1S/C22H31NO6/c1-14-12-17(29-22(3,4)28-14)10-11-19(24)15(2)20(25)23-18(13-27-21(23)26)16-8-6-5-7-9-16/h5-9,14-15,17-19,24H,10-13H2,1-4H3/t14-,15+,17-,18-,19-/m1/s1
InChIKeyUWBYXKLKKBOIDC-CSFFLVESSA-N
MW405.49 g/mol
LogP3.41
Rot. Bonds6

About (4S)-3-[(2S,3R)-3-hydroxy-2-methyl-5-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]pentanoyl]-4-phenyl-1,3-oxazolidin-2-one

(4S)-3-[(2S,3R)-3-hydroxy-2-methyl-5-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]pentanoyl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 11625597) has the molecular formula C22H31NO6 and a molecular weight of 405.49 g/mol. Its IUPAC name is (4S)-3-[(2S,3R)-3-hydroxy-2-methyl-5-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]pentanoyl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2S,3R)-3-hydroxy-2-methyl-5-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]pentanoyl]-4-phenyl-1,3-oxazolidin-2-one
PubChem CID11625597
Molecular FormulaC22H31NO6
Molecular Weight405.49 g/mol
Exact Mass405.22
IUPAC Name(4S)-3-[(2S,3R)-3-hydroxy-2-methyl-5-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]pentanoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESC[C@@H]1C[C@@H](CC[C@@H](O)[C@H](C)C(=O)N2C(=O)OC[C@@H]2c2ccccc2)OC(C)(C)O1
InChIInChI=1S/C22H31NO6/c1-14-12-17(29-22(3,4)28-14)10-11-19(24)15(2)20(25)23-18(13-27-21(23)26)16-8-6-5-7-9-16/h5-9,14-15,17-19,24H,10-13H2,1-4H3/t14-,15+,17-,18-,19-/m1/s1
InChIKeyUWBYXKLKKBOIDC-CSFFLVESSA-N
XLogP3.41
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4S)-3-[(2S,3R)-3-hydroxy-2-methyl-5-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]pentanoyl]-4-phenyl-1,3-oxazolidin-2-one with MolForge

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Related Compounds

(4S)-3-[(2S,3S)-4-benzyl-3-hydroxy-2-methylpent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 49846980
(4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyl-4-methylidenenonanoyl]-1,3-oxazolidin-2-one
CID 49846983
(4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-methyl-4-methylidenenonanoyl]-1,3-oxazolidin-2-one
CID 49847056
(4S)-4-benzyl-3-[(2R)-2-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]propanoyl]-1,3-oxazolidin-2-one
CID 101030321
(4R)-4-benzyl-3-[(2S)-2-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]propanoyl]-1,3-oxazolidin-2-one
CID 101030324
(4S)-4-benzyl-3-[(2R)-2-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]propanoyl]-1,3-oxazolidin-2-one
CID 101030325
(4S)-4-Benzyl-3[(2S,3R)-(3-hydroxy-2-methylpentanoyl)]oxazolidin-2-on
CID 11022653
(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2,4-dimethylpentanoyl]-1,3-oxazolidin-2-one
CID 12099261
(4R)-4-benzyl-3-[(2R,3S,4R,6E,8E)-3-hydroxy-2,4-dimethyldeca-6,8-dienoyl]-1,3-oxazolidin-2-one
CID 89857080
S-4-benzyl-3-((S)-3-hydroxy-2,2-dimethyloctanoyl)oxazolidin-2-one
CID 124079542
R-4-benzyl-3-((R)-3-hydroxy-2,2-dimethyloctanoyl)oxazolidin-2-one
CID 124079543
2-[(4S,5R)-3-(1-fluorobutoxycarbonyl)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-5-yl]acetic acid
CID 69571158

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2S,3R)-3-hydroxy-2-methyl-5-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]pentanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2S,3R)-3-hydroxy-2-methyl-5-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]pentanoyl]-4-phenyl-1,3-oxazolidin-2-one (CID 11625597) is (4S)-3-[(2S,3R)-3-hydroxy-2-methyl-5-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]pentanoyl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2S,3R)-3-hydroxy-2-methyl-5-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]pentanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2S,3R)-3-hydroxy-2-methyl-5-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]pentanoyl]-4-phenyl-1,3-oxazolidin-2-one is C[C@@H]1C[C@@H](CC[C@@H](O)[C@H](C)C(=O)N2C(=O)OC[C@@H]2c2ccccc2)OC(C)(C)O1.
What is the InChIKey of (4S)-3-[(2S,3R)-3-hydroxy-2-methyl-5-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]pentanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is UWBYXKLKKBOIDC-CSFFLVESSA-N. The full InChI is InChI=1S/C22H31NO6/c1-14-12-17(29-22(3,4)28-14)10-11-19(24)15(2)20(25)23-18(13-27-21(23)26)16-8-6-5-7-9-16/h5-9,14-15,17-19,24H,10-13H2,1-4H3/t14-,15+,17-,18-,19-/m1/s1.
What are the key properties of (4S)-3-[(2S,3R)-3-hydroxy-2-methyl-5-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]pentanoyl]-4-phenyl-1,3-oxazolidin-2-one?
(4S)-3-[(2S,3R)-3-hydroxy-2-methyl-5-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]pentanoyl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 405.49 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2S,3R)-3-hydroxy-2-methyl-5-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]pentanoyl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 11625597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).