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

C25H35NO6 — CID 44604558

IUPAC(4R)-3-[(E,2S,3S)-3-hydroxy-2-methyl-5-[(4S,5S,6S)-2,2,5-trimethyl-6-propyl-1,3-dioxan-4-yl]pent-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCCC[C@@H]1OC(C)(C)O[C@@H](/C=C/[C@H](O)[C@H](C)C(=O)N2C(=O)OC[C@H]2c2ccccc2)[C@H]1C
InChIInChI=1S/C25H35NO6/c1-6-10-21-17(3)22(32-25(4,5)31-21)14-13-20(27)16(2)23(28)26-19(15-30-24(26)29)18-11-8-7-9-12-18/h7-9,11-14,16-17,19-22,27H,6,10,15H2,1-5H3/b14-13+/t16-,17-,19-,20-,21-,22-/m0/s1
InChIKeyRABIWWHYWWDMEG-QZVLNLJDSA-N
MW445.56 g/mol
LogP4.22
Rot. Bonds7

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

(4R)-3-[(E,2S,3S)-3-hydroxy-2-methyl-5-[(4S,5S,6S)-2,2,5-trimethyl-6-propyl-1,3-dioxan-4-yl]pent-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 44604558) has the molecular formula C25H35NO6 and a molecular weight of 445.56 g/mol. Its IUPAC name is (4R)-3-[(E,2S,3S)-3-hydroxy-2-methyl-5-[(4S,5S,6S)-2,2,5-trimethyl-6-propyl-1,3-dioxan-4-yl]pent-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-3-[(E,2S,3S)-3-hydroxy-2-methyl-5-[(4S,5S,6S)-2,2,5-trimethyl-6-propyl-1,3-dioxan-4-yl]pent-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one
PubChem CID44604558
Molecular FormulaC25H35NO6
Molecular Weight445.56 g/mol
Exact Mass445.25
IUPAC Name(4R)-3-[(E,2S,3S)-3-hydroxy-2-methyl-5-[(4S,5S,6S)-2,2,5-trimethyl-6-propyl-1,3-dioxan-4-yl]pent-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCCC[C@@H]1OC(C)(C)O[C@@H](/C=C/[C@H](O)[C@H](C)C(=O)N2C(=O)OC[C@H]2c2ccccc2)[C@H]1C
InChIInChI=1S/C25H35NO6/c1-6-10-21-17(3)22(32-25(4,5)31-21)14-13-20(27)16(2)23(28)26-19(15-30-24(26)29)18-11-8-7-9-12-18/h7-9,11-14,16-17,19-22,27H,6,10,15H2,1-5H3/b14-13+/t16-,17-,19-,20-,21-,22-/m0/s1
InChIKeyRABIWWHYWWDMEG-QZVLNLJDSA-N
XLogP4.22
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

(4S)-4-benzyl-3-[(2S)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]decanoyl]-1,3-oxazolidin-2-one
CID 46229557
(4S)-4-benzyl-3-[(E,2S,3R)-3-hydroxy-2-(2,2,2-trifluoroethyl)hex-4-enoyl]-1,3-oxazolidin-2-one
CID 72547436
(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methylpent-4-enoyl]-1,3-oxazolidin-2-one
CID 11953396
(4R)-3-[[(1S,2S)-2-Hydroxy-3-cyclopenten-1-yl]carbonyl]-4-(phenylmethyl)-2-oxazolidinone
CID 67112360
(R)-3-((2S,3S,E)-2-allyl-3-hydroxy-5-phenylpent-4-enoyl)-4-benzyloxazolidin-2-one
CID 67113561
(4S)-4-benzyl-3-[(E,2S,3S)-3-hydroxy-2-(trifluoromethyl)hex-4-enoyl]-1,3-oxazolidin-2-one
CID 11523288
(4R)-4-benzyl-3-[(2S,3R)-4-fluoro-3-hydroxy-2-methylhex-4-enoyl]-1,3-oxazolidin-2-one
CID 54522473
(4S)-4-benzyl-3-[(2R,3R)-4-fluoro-3-hydroxy-2-methylhex-4-enoyl]-1,3-oxazolidin-2-one
CID 54522474
(4R)-4-benzyl-3-[(2R,3R)-4-fluoro-3-hydroxy-2-methylhex-4-enoyl]-1,3-oxazolidin-2-one
CID 57004100
(4R)-4-benzyl-3-(4-fluoro-3-hydroxy-2-methylhex-4-enoyl)-1,3-oxazolidin-2-one
CID 57310574
(4S)-4-benzyl-3-[(Z,2R,3R)-4-fluoro-3-hydroxy-2-methylhex-4-enoyl]-1,3-oxazolidin-2-one
CID 67871581
(4S)-4-benzyl-3-[(E,2R,3R)-4-fluoro-3-hydroxy-2-methylhex-4-enoyl]-1,3-oxazolidin-2-one
CID 67871584

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(E,2S,3S)-3-hydroxy-2-methyl-5-[(4S,5S,6S)-2,2,5-trimethyl-6-propyl-1,3-dioxan-4-yl]pent-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-3-[(E,2S,3S)-3-hydroxy-2-methyl-5-[(4S,5S,6S)-2,2,5-trimethyl-6-propyl-1,3-dioxan-4-yl]pent-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one (CID 44604558) is (4R)-3-[(E,2S,3S)-3-hydroxy-2-methyl-5-[(4S,5S,6S)-2,2,5-trimethyl-6-propyl-1,3-dioxan-4-yl]pent-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-3-[(E,2S,3S)-3-hydroxy-2-methyl-5-[(4S,5S,6S)-2,2,5-trimethyl-6-propyl-1,3-dioxan-4-yl]pent-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-3-[(E,2S,3S)-3-hydroxy-2-methyl-5-[(4S,5S,6S)-2,2,5-trimethyl-6-propyl-1,3-dioxan-4-yl]pent-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one is CCC[C@@H]1OC(C)(C)O[C@@H](/C=C/[C@H](O)[C@H](C)C(=O)N2C(=O)OC[C@H]2c2ccccc2)[C@H]1C.
What is the InChIKey of (4R)-3-[(E,2S,3S)-3-hydroxy-2-methyl-5-[(4S,5S,6S)-2,2,5-trimethyl-6-propyl-1,3-dioxan-4-yl]pent-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is RABIWWHYWWDMEG-QZVLNLJDSA-N. The full InChI is InChI=1S/C25H35NO6/c1-6-10-21-17(3)22(32-25(4,5)31-21)14-13-20(27)16(2)23(28)26-19(15-30-24(26)29)18-11-8-7-9-12-18/h7-9,11-14,16-17,19-22,27H,6,10,15H2,1-5H3/b14-13+/t16-,17-,19-,20-,21-,22-/m0/s1.
What are the key properties of (4R)-3-[(E,2S,3S)-3-hydroxy-2-methyl-5-[(4S,5S,6S)-2,2,5-trimethyl-6-propyl-1,3-dioxan-4-yl]pent-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one?
(4R)-3-[(E,2S,3S)-3-hydroxy-2-methyl-5-[(4S,5S,6S)-2,2,5-trimethyl-6-propyl-1,3-dioxan-4-yl]pent-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 445.56 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(E,2S,3S)-3-hydroxy-2-methyl-5-[(4S,5S,6S)-2,2,5-trimethyl-6-propyl-1,3-dioxan-4-yl]pent-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 44604558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).