(2R)-2-benzyl-1-[(4R)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-[5-(10-hydroxydecyl)-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione

C39H51NO6 — CID 6667750

IUPAC(2R)-2-benzyl-1-[(4R)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-[5-(10-hydroxydecyl)-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione
SMILESCc1cccc(-c2cc(C(=O)[C@@H](Cc3ccccc3)C(=O)N3C(=O)OC(C)(C)[C@H]3C(C)C)oc2CCCCCCCCCCO)c1
InChIInChI=1S/C39H51NO6/c1-27(2)36-39(4,5)46-38(44)40(36)37(43)32(25-29-19-13-12-14-20-29)35(42)34-26-31(30-21-17-18-28(3)24-30)33(45-34)22-15-10-8-6-7-9-11-16-23-41/h12-14,17-21,24,26-27,32,36,41H,6-11,15-16,22-23,25H2,1-5H3/t32-,36-/m1/s1
InChIKeyXKQKEUAYNZUSES-BNHMMOKISA-N
MW629.84 g/mol
LogP8.73
Rot. Bonds17

About (2R)-2-benzyl-1-[(4R)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-[5-(10-hydroxydecyl)-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione

(2R)-2-benzyl-1-[(4R)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-[5-(10-hydroxydecyl)-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione (PubChem CID 6667750) has the molecular formula C39H51NO6 and a molecular weight of 629.84 g/mol. Its IUPAC name is (2R)-2-benzyl-1-[(4R)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-[5-(10-hydroxydecyl)-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione.

Molecular Properties

Compound Name(2R)-2-benzyl-1-[(4R)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-[5-(10-hydroxydecyl)-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione
PubChem CID6667750
Molecular FormulaC39H51NO6
Molecular Weight629.84 g/mol
Exact Mass629.37
IUPAC Name(2R)-2-benzyl-1-[(4R)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-[5-(10-hydroxydecyl)-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione
SMILESCc1cccc(-c2cc(C(=O)[C@@H](Cc3ccccc3)C(=O)N3C(=O)OC(C)(C)[C@H]3C(C)C)oc2CCCCCCCCCCO)c1
InChIInChI=1S/C39H51NO6/c1-27(2)36-39(4,5)46-38(44)40(36)37(43)32(25-29-19-13-12-14-20-29)35(42)34-26-31(30-21-17-18-28(3)24-30)33(45-34)22-15-10-8-6-7-9-11-16-23-41/h12-14,17-21,24,26-27,32,36,41H,6-11,15-16,22-23,25H2,1-5H3/t32-,36-/m1/s1
InChIKeyXKQKEUAYNZUSES-BNHMMOKISA-N
XLogP8.73
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.84
LogP ≤ 58.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2R)-2-benzyl-1-[(4R)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-[5-(10-hydroxydecyl)-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzyl-1-[(4R)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-[5-(10-hydroxydecyl)-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione?
The IUPAC name of (2R)-2-benzyl-1-[(4R)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-[5-(10-hydroxydecyl)-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione (CID 6667750) is (2R)-2-benzyl-1-[(4R)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-[5-(10-hydroxydecyl)-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione.
What is the SMILES notation for (2R)-2-benzyl-1-[(4R)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-[5-(10-hydroxydecyl)-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione?
The canonical SMILES for (2R)-2-benzyl-1-[(4R)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-[5-(10-hydroxydecyl)-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione is Cc1cccc(-c2cc(C(=O)[C@@H](Cc3ccccc3)C(=O)N3C(=O)OC(C)(C)[C@H]3C(C)C)oc2CCCCCCCCCCO)c1.
What is the InChIKey of (2R)-2-benzyl-1-[(4R)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-[5-(10-hydroxydecyl)-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione?
The InChIKey is XKQKEUAYNZUSES-BNHMMOKISA-N. The full InChI is InChI=1S/C39H51NO6/c1-27(2)36-39(4,5)46-38(44)40(36)37(43)32(25-29-19-13-12-14-20-29)35(42)34-26-31(30-21-17-18-28(3)24-30)33(45-34)22-15-10-8-6-7-9-11-16-23-41/h12-14,17-21,24,26-27,32,36,41H,6-11,15-16,22-23,25H2,1-5H3/t32-,36-/m1/s1.
What are the key properties of (2R)-2-benzyl-1-[(4R)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-[5-(10-hydroxydecyl)-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione?
(2R)-2-benzyl-1-[(4R)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-[5-(10-hydroxydecyl)-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione has a molecular weight of 629.84 g/mol, XLogP of 8.73, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzyl-1-[(4R)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-[5-(10-hydroxydecyl)-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione is sourced from PubChem (CID 6667750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).