(4R,5S)-3-[(2R,3S)-3-hydroxy-6-methyl-2-phenylmethoxyhept-6-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

C25H29NO5 — CID 134904506

IUPAC(4R,5S)-3-[(2R,3S)-3-hydroxy-6-methyl-2-phenylmethoxyhept-6-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESC=C(C)CC[C@H](O)[C@@H](OCc1ccccc1)C(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C
InChIInChI=1S/C25H29NO5/c1-17(2)14-15-21(27)23(30-16-19-10-6-4-7-11-19)24(28)26-18(3)22(31-25(26)29)20-12-8-5-9-13-20/h4-13,18,21-23,27H,1,14-16H2,2-3H3/t18-,21+,22-,23-/m1/s1
InChIKeyGFCMDRZAXAVPQV-YJSIEXFISA-N
MW423.51 g/mol
LogP4.40
Rot. Bonds9

About (4R,5S)-3-[(2R,3S)-3-hydroxy-6-methyl-2-phenylmethoxyhept-6-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

(4R,5S)-3-[(2R,3S)-3-hydroxy-6-methyl-2-phenylmethoxyhept-6-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (PubChem CID 134904506) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is (4R,5S)-3-[(2R,3S)-3-hydroxy-6-methyl-2-phenylmethoxyhept-6-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-3-[(2R,3S)-3-hydroxy-6-methyl-2-phenylmethoxyhept-6-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
PubChem CID134904506
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Name(4R,5S)-3-[(2R,3S)-3-hydroxy-6-methyl-2-phenylmethoxyhept-6-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESC=C(C)CC[C@H](O)[C@@H](OCc1ccccc1)C(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C
InChIInChI=1S/C25H29NO5/c1-17(2)14-15-21(27)23(30-16-19-10-6-4-7-11-19)24(28)26-18(3)22(31-25(26)29)20-12-8-5-9-13-20/h4-13,18,21-23,27H,1,14-16H2,2-3H3/t18-,21+,22-,23-/m1/s1
InChIKeyGFCMDRZAXAVPQV-YJSIEXFISA-N
XLogP4.40
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-3-[(2R,3S)-3-hydroxy-6-methyl-2-phenylmethoxyhept-6-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5S)-3-[(2R,3S)-3-hydroxy-6-methyl-2-phenylmethoxyhept-6-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (CID 134904506) is (4R,5S)-3-[(2R,3S)-3-hydroxy-6-methyl-2-phenylmethoxyhept-6-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5S)-3-[(2R,3S)-3-hydroxy-6-methyl-2-phenylmethoxyhept-6-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5S)-3-[(2R,3S)-3-hydroxy-6-methyl-2-phenylmethoxyhept-6-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is C=C(C)CC[C@H](O)[C@@H](OCc1ccccc1)C(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C.
What is the InChIKey of (4R,5S)-3-[(2R,3S)-3-hydroxy-6-methyl-2-phenylmethoxyhept-6-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The InChIKey is GFCMDRZAXAVPQV-YJSIEXFISA-N. The full InChI is InChI=1S/C25H29NO5/c1-17(2)14-15-21(27)23(30-16-19-10-6-4-7-11-19)24(28)26-18(3)22(31-25(26)29)20-12-8-5-9-13-20/h4-13,18,21-23,27H,1,14-16H2,2-3H3/t18-,21+,22-,23-/m1/s1.
What are the key properties of (4R,5S)-3-[(2R,3S)-3-hydroxy-6-methyl-2-phenylmethoxyhept-6-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
(4R,5S)-3-[(2R,3S)-3-hydroxy-6-methyl-2-phenylmethoxyhept-6-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one has a molecular weight of 423.51 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-3-[(2R,3S)-3-hydroxy-6-methyl-2-phenylmethoxyhept-6-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 134904506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).