(2R)-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]-2-methylpropane-1,3-dione

C33H47NO6 — CID 6667704

IUPAC(2R)-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]-2-methylpropane-1,3-dione
SMILESCc1cccc(-c2cc(C(=O)[C@@H](C)C(=O)N3C(=O)OC(C)(C)[C@H]3C(C)C)oc2CCCCCCCCCCO)c1
InChIInChI=1S/C33H47NO6/c1-22(2)30-33(5,6)40-32(38)34(30)31(37)24(4)29(36)28-21-26(25-17-15-16-23(3)20-25)27(39-28)18-13-11-9-7-8-10-12-14-19-35/h15-17,20-22,24,30,35H,7-14,18-19H2,1-6H3/t24-,30-/m1/s1
InChIKeyOJJRXKFWPMZKIB-AYWVHJORSA-N
MW553.74 g/mol
LogP7.51
Rot. Bonds15

About (2R)-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]-2-methylpropane-1,3-dione

(2R)-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]-2-methylpropane-1,3-dione (PubChem CID 6667704) has the molecular formula C33H47NO6 and a molecular weight of 553.74 g/mol. Its IUPAC name is (2R)-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]-2-methylpropane-1,3-dione.

Molecular Properties

Compound Name(2R)-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]-2-methylpropane-1,3-dione
PubChem CID6667704
Molecular FormulaC33H47NO6
Molecular Weight553.74 g/mol
Exact Mass553.34
IUPAC Name(2R)-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]-2-methylpropane-1,3-dione
SMILESCc1cccc(-c2cc(C(=O)[C@@H](C)C(=O)N3C(=O)OC(C)(C)[C@H]3C(C)C)oc2CCCCCCCCCCO)c1
InChIInChI=1S/C33H47NO6/c1-22(2)30-33(5,6)40-32(38)34(30)31(37)24(4)29(36)28-21-26(25-17-15-16-23(3)20-25)27(39-28)18-13-11-9-7-8-10-12-14-19-35/h15-17,20-22,24,30,35H,7-14,18-19H2,1-6H3/t24-,30-/m1/s1
InChIKeyOJJRXKFWPMZKIB-AYWVHJORSA-N
XLogP7.51
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.74
LogP ≤ 57.51
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'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-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]-2-methylpropane-1,3-dione?
The IUPAC name of (2R)-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]-2-methylpropane-1,3-dione (CID 6667704) is (2R)-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]-2-methylpropane-1,3-dione.
What is the SMILES notation for (2R)-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]-2-methylpropane-1,3-dione?
The canonical SMILES for (2R)-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]-2-methylpropane-1,3-dione is Cc1cccc(-c2cc(C(=O)[C@@H](C)C(=O)N3C(=O)OC(C)(C)[C@H]3C(C)C)oc2CCCCCCCCCCO)c1.
What is the InChIKey of (2R)-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]-2-methylpropane-1,3-dione?
The InChIKey is OJJRXKFWPMZKIB-AYWVHJORSA-N. The full InChI is InChI=1S/C33H47NO6/c1-22(2)30-33(5,6)40-32(38)34(30)31(37)24(4)29(36)28-21-26(25-17-15-16-23(3)20-25)27(39-28)18-13-11-9-7-8-10-12-14-19-35/h15-17,20-22,24,30,35H,7-14,18-19H2,1-6H3/t24-,30-/m1/s1.
What are the key properties of (2R)-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]-2-methylpropane-1,3-dione?
(2R)-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]-2-methylpropane-1,3-dione has a molecular weight of 553.74 g/mol, XLogP of 7.51, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-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]-2-methylpropane-1,3-dione is sourced from PubChem (CID 6667704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).