(5S)-3-[(2R,3S)-3-hydroxy-5,9-dimethyl-2-phenylmethoxydec-8-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

C29H37NO5 — CID 135031070

IUPAC(5S)-3-[(2R,3S)-3-hydroxy-5,9-dimethyl-2-phenylmethoxydec-8-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESCC(C)=CCCC(C)C[C@H](O)[C@@H](OCc1ccccc1)C(=O)N1C(=O)O[C@@H](c2ccccc2)C1C
InChIInChI=1S/C29H37NO5/c1-20(2)12-11-13-21(3)18-25(31)27(34-19-23-14-7-5-8-15-23)28(32)30-22(4)26(35-29(30)33)24-16-9-6-10-17-24/h5-10,12,14-17,21-22,25-27,31H,11,13,18-19H2,1-4H3/t21?,22?,25-,26+,27+/m0/s1
InChIKeyKXNOFBRGJCPGFW-MXBFJRTBSA-N
MW479.62 g/mol
LogP5.81
Rot. Bonds11

About (5S)-3-[(2R,3S)-3-hydroxy-5,9-dimethyl-2-phenylmethoxydec-8-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

(5S)-3-[(2R,3S)-3-hydroxy-5,9-dimethyl-2-phenylmethoxydec-8-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (PubChem CID 135031070) has the molecular formula C29H37NO5 and a molecular weight of 479.62 g/mol. Its IUPAC name is (5S)-3-[(2R,3S)-3-hydroxy-5,9-dimethyl-2-phenylmethoxydec-8-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-3-[(2R,3S)-3-hydroxy-5,9-dimethyl-2-phenylmethoxydec-8-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
PubChem CID135031070
Molecular FormulaC29H37NO5
Molecular Weight479.62 g/mol
Exact Mass479.27
IUPAC Name(5S)-3-[(2R,3S)-3-hydroxy-5,9-dimethyl-2-phenylmethoxydec-8-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESCC(C)=CCCC(C)C[C@H](O)[C@@H](OCc1ccccc1)C(=O)N1C(=O)O[C@@H](c2ccccc2)C1C
InChIInChI=1S/C29H37NO5/c1-20(2)12-11-13-21(3)18-25(31)27(34-19-23-14-7-5-8-15-23)28(32)30-22(4)26(35-29(30)33)24-16-9-6-10-17-24/h5-10,12,14-17,21-22,25-27,31H,11,13,18-19H2,1-4H3/t21?,22?,25-,26+,27+/m0/s1
InChIKeyKXNOFBRGJCPGFW-MXBFJRTBSA-N
XLogP5.81
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 55.81
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 (5S)-3-[(2R,3S)-3-hydroxy-5,9-dimethyl-2-phenylmethoxydec-8-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-3-[(2R,3S)-3-hydroxy-5,9-dimethyl-2-phenylmethoxydec-8-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (CID 135031070) is (5S)-3-[(2R,3S)-3-hydroxy-5,9-dimethyl-2-phenylmethoxydec-8-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-3-[(2R,3S)-3-hydroxy-5,9-dimethyl-2-phenylmethoxydec-8-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-3-[(2R,3S)-3-hydroxy-5,9-dimethyl-2-phenylmethoxydec-8-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is CC(C)=CCCC(C)C[C@H](O)[C@@H](OCc1ccccc1)C(=O)N1C(=O)O[C@@H](c2ccccc2)C1C.
What is the InChIKey of (5S)-3-[(2R,3S)-3-hydroxy-5,9-dimethyl-2-phenylmethoxydec-8-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The InChIKey is KXNOFBRGJCPGFW-MXBFJRTBSA-N. The full InChI is InChI=1S/C29H37NO5/c1-20(2)12-11-13-21(3)18-25(31)27(34-19-23-14-7-5-8-15-23)28(32)30-22(4)26(35-29(30)33)24-16-9-6-10-17-24/h5-10,12,14-17,21-22,25-27,31H,11,13,18-19H2,1-4H3/t21?,22?,25-,26+,27+/m0/s1.
What are the key properties of (5S)-3-[(2R,3S)-3-hydroxy-5,9-dimethyl-2-phenylmethoxydec-8-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
(5S)-3-[(2R,3S)-3-hydroxy-5,9-dimethyl-2-phenylmethoxydec-8-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one has a molecular weight of 479.62 g/mol, XLogP of 5.81, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[(2R,3S)-3-hydroxy-5,9-dimethyl-2-phenylmethoxydec-8-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 135031070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).