(4S,5R)-3-[(2S)-2-[(2S)-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylidene]-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

C31H35NO8 — CID 6709560

IUPAC(4S,5R)-3-[(2S)-2-[(2S)-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylidene]-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESC[C@H]1[C@@H](c2ccccc2)OC(=O)N1C(=O)[C@@H](Cc1ccccc1)[C@@H]1OC(=CCCOCCOCCO)C=CC1=O
InChIInChI=1S/C31H35NO8/c1-22-28(24-11-6-3-7-12-24)40-31(36)32(22)30(35)26(21-23-9-4-2-5-10-23)29-27(34)15-14-25(39-29)13-8-17-37-19-20-38-18-16-33/h2-7,9-15,22,26,28-29,33H,8,16-21H2,1H3/t22-,26-,28-,29-/m0/s1
InChIKeyMQUFPUGXMPNLLO-CJBSCAABSA-N
MW549.62 g/mol
LogP3.78
Rot. Bonds13

About (4S,5R)-3-[(2S)-2-[(2S)-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylidene]-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

(4S,5R)-3-[(2S)-2-[(2S)-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylidene]-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (PubChem CID 6709560) has the molecular formula C31H35NO8 and a molecular weight of 549.62 g/mol. Its IUPAC name is (4S,5R)-3-[(2S)-2-[(2S)-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylidene]-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-3-[(2S)-2-[(2S)-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylidene]-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
PubChem CID6709560
Molecular FormulaC31H35NO8
Molecular Weight549.62 g/mol
Exact Mass549.24
IUPAC Name(4S,5R)-3-[(2S)-2-[(2S)-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylidene]-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESC[C@H]1[C@@H](c2ccccc2)OC(=O)N1C(=O)[C@@H](Cc1ccccc1)[C@@H]1OC(=CCCOCCOCCO)C=CC1=O
InChIInChI=1S/C31H35NO8/c1-22-28(24-11-6-3-7-12-24)40-31(36)32(22)30(35)26(21-23-9-4-2-5-10-23)29-27(34)15-14-25(39-29)13-8-17-37-19-20-38-18-16-33/h2-7,9-15,22,26,28-29,33H,8,16-21H2,1H3/t22-,26-,28-,29-/m0/s1
InChIKeyMQUFPUGXMPNLLO-CJBSCAABSA-N
XLogP3.78
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.62
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-[(2S)-2-[(2S)-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylidene]-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-3-[(2S)-2-[(2S)-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylidene]-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (CID 6709560) is (4S,5R)-3-[(2S)-2-[(2S)-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylidene]-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-3-[(2S)-2-[(2S)-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylidene]-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-3-[(2S)-2-[(2S)-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylidene]-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is C[C@H]1[C@@H](c2ccccc2)OC(=O)N1C(=O)[C@@H](Cc1ccccc1)[C@@H]1OC(=CCCOCCOCCO)C=CC1=O.
What is the InChIKey of (4S,5R)-3-[(2S)-2-[(2S)-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylidene]-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The InChIKey is MQUFPUGXMPNLLO-CJBSCAABSA-N. The full InChI is InChI=1S/C31H35NO8/c1-22-28(24-11-6-3-7-12-24)40-31(36)32(22)30(35)26(21-23-9-4-2-5-10-23)29-27(34)15-14-25(39-29)13-8-17-37-19-20-38-18-16-33/h2-7,9-15,22,26,28-29,33H,8,16-21H2,1H3/t22-,26-,28-,29-/m0/s1.
What are the key properties of (4S,5R)-3-[(2S)-2-[(2S)-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylidene]-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
(4S,5R)-3-[(2S)-2-[(2S)-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylidene]-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one has a molecular weight of 549.62 g/mol, XLogP of 3.78, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-[(2S)-2-[(2S)-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylidene]-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 6709560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).