(4R)-4-benzyl-3-[(E,2R,3R,4R,5S)-3,5-dimethoxy-2,4-dimethyl-7-phenylhept-6-enoyl]-1,3-oxazolidin-2-one

C27H33NO5 — CID 102589617

IUPAC(4R)-4-benzyl-3-[(E,2R,3R,4R,5S)-3,5-dimethoxy-2,4-dimethyl-7-phenylhept-6-enoyl]-1,3-oxazolidin-2-one
SMILESCO[C@H]([C@H](C)[C@H](/C=C/c1ccccc1)OC)[C@@H](C)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1
InChIInChI=1S/C27H33NO5/c1-19(24(31-3)16-15-21-11-7-5-8-12-21)25(32-4)20(2)26(29)28-23(18-33-27(28)30)17-22-13-9-6-10-14-22/h5-16,19-20,23-25H,17-18H2,1-4H3/b16-15+/t19-,20-,23-,24+,25-/m1/s1
InChIKeyUBJNMHSPPNMBDG-ICOMIPAJSA-N
MW451.56 g/mol
LogP4.59
Rot. Bonds10

About (4R)-4-benzyl-3-[(E,2R,3R,4R,5S)-3,5-dimethoxy-2,4-dimethyl-7-phenylhept-6-enoyl]-1,3-oxazolidin-2-one

(4R)-4-benzyl-3-[(E,2R,3R,4R,5S)-3,5-dimethoxy-2,4-dimethyl-7-phenylhept-6-enoyl]-1,3-oxazolidin-2-one (PubChem CID 102589617) has the molecular formula C27H33NO5 and a molecular weight of 451.56 g/mol. Its IUPAC name is (4R)-4-benzyl-3-[(E,2R,3R,4R,5S)-3,5-dimethoxy-2,4-dimethyl-7-phenylhept-6-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-benzyl-3-[(E,2R,3R,4R,5S)-3,5-dimethoxy-2,4-dimethyl-7-phenylhept-6-enoyl]-1,3-oxazolidin-2-one
PubChem CID102589617
Molecular FormulaC27H33NO5
Molecular Weight451.56 g/mol
Exact Mass451.24
IUPAC Name(4R)-4-benzyl-3-[(E,2R,3R,4R,5S)-3,5-dimethoxy-2,4-dimethyl-7-phenylhept-6-enoyl]-1,3-oxazolidin-2-one
SMILESCO[C@H]([C@H](C)[C@H](/C=C/c1ccccc1)OC)[C@@H](C)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1
InChIInChI=1S/C27H33NO5/c1-19(24(31-3)16-15-21-11-7-5-8-12-21)25(32-4)20(2)26(29)28-23(18-33-27(28)30)17-22-13-9-6-10-14-22/h5-16,19-20,23-25H,17-18H2,1-4H3/b16-15+/t19-,20-,23-,24+,25-/m1/s1
InChIKeyUBJNMHSPPNMBDG-ICOMIPAJSA-N
XLogP4.59
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4R)-4-benzyl-3-[(E,2R,3R,4R,5S)-3,5-dimethoxy-2,4-dimethyl-7-phenylhept-6-enoyl]-1,3-oxazolidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

(4S)-4-benzyl-3-[(2S,3S)-3-butoxy-4,4-dimethoxy-2-methylbutanoyl]-1,3-oxazolidin-2-one
CID 90320710
(4R)-4-benzyl-3-[(E,2S,3S)-3-hydroxy-2-methylhex-4-enoyl]-1,3-oxazolidin-2-one
CID 11266657
(2R,3R,4S)-5-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-oxopentanal
CID 101354502
(4S)-4-benzyl-3-[(E)-2-methylpent-3-enoyl]-1,3-oxazolidin-2-one
CID 126628879
(4R)-4-benzyl-3-[(2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhexanoyl]-1,3-oxazolidin-2-one
CID 72723548
(4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 10497286
(4R)-4-benzyl-3-[(2S,3R)-2,4-dimethyl-3-trimethylsilyloxypent-4-enoyl]-1,3-oxazolidin-2-one
CID 53470469
(4R)-4-benzyl-3-[(2S,3S)-3-hydroxy-5-phenyl-2-prop-2-enylpent-4-enoyl]-1,3-oxazolidin-2-one
CID 67113562
(4R)-4-benzyl-3-(2-propan-2-yloxyacetyl)-1,3-oxazolidin-2-one
CID 90130755
(4R)-4-benzyl-3-(4-fluoro-3-hydroxy-2-methylhex-4-enoyl)-1,3-oxazolidin-2-one
CID 57310574
(4R)-4-benzyl-3-[(Z,2S,3R)-4-fluoro-3-hydroxy-2-methylhex-4-enoyl]-1,3-oxazolidin-2-one
CID 67872058
(4R)-4-benzyl-3-[(2R,3R)-5-[tert-butyl(dimethyl)silyl]-3-methoxy-2-methylpent-4-ynoyl]-1,3-oxazolidin-2-one
CID 101222413

Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-3-[(E,2R,3R,4R,5S)-3,5-dimethoxy-2,4-dimethyl-7-phenylhept-6-enoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-benzyl-3-[(E,2R,3R,4R,5S)-3,5-dimethoxy-2,4-dimethyl-7-phenylhept-6-enoyl]-1,3-oxazolidin-2-one (CID 102589617) is (4R)-4-benzyl-3-[(E,2R,3R,4R,5S)-3,5-dimethoxy-2,4-dimethyl-7-phenylhept-6-enoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-benzyl-3-[(E,2R,3R,4R,5S)-3,5-dimethoxy-2,4-dimethyl-7-phenylhept-6-enoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-benzyl-3-[(E,2R,3R,4R,5S)-3,5-dimethoxy-2,4-dimethyl-7-phenylhept-6-enoyl]-1,3-oxazolidin-2-one is CO[C@H]([C@H](C)[C@H](/C=C/c1ccccc1)OC)[C@@H](C)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1.
What is the InChIKey of (4R)-4-benzyl-3-[(E,2R,3R,4R,5S)-3,5-dimethoxy-2,4-dimethyl-7-phenylhept-6-enoyl]-1,3-oxazolidin-2-one?
The InChIKey is UBJNMHSPPNMBDG-ICOMIPAJSA-N. The full InChI is InChI=1S/C27H33NO5/c1-19(24(31-3)16-15-21-11-7-5-8-12-21)25(32-4)20(2)26(29)28-23(18-33-27(28)30)17-22-13-9-6-10-14-22/h5-16,19-20,23-25H,17-18H2,1-4H3/b16-15+/t19-,20-,23-,24+,25-/m1/s1.
What are the key properties of (4R)-4-benzyl-3-[(E,2R,3R,4R,5S)-3,5-dimethoxy-2,4-dimethyl-7-phenylhept-6-enoyl]-1,3-oxazolidin-2-one?
(4R)-4-benzyl-3-[(E,2R,3R,4R,5S)-3,5-dimethoxy-2,4-dimethyl-7-phenylhept-6-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 451.56 g/mol, XLogP of 4.59, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-benzyl-3-[(E,2R,3R,4R,5S)-3,5-dimethoxy-2,4-dimethyl-7-phenylhept-6-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 102589617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).