(4R)-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-(10-hydroxydecyl)-3-oxopyran-2-yl]-3-phenylpropanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one

C32H46BrNO7 — CID 6709063

IUPAC(4R)-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-(10-hydroxydecyl)-3-oxopyran-2-yl]-3-phenylpropanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1N(C(=O)[C@H](Cc2ccccc2)[C@H]2O[C@@](O)(CCCCCCCCCCO)C(Br)=CC2=O)C(=O)OC1(C)C
InChIInChI=1S/C32H46BrNO7/c1-22(2)28-31(3,4)41-30(38)34(28)29(37)24(20-23-16-12-11-13-17-23)27-25(36)21-26(33)32(39,40-27)18-14-9-7-5-6-8-10-15-19-35/h11-13,16-17,21-22,24,27-28,35,39H,5-10,14-15,18-20H2,1-4H3/t24-,27-,28-,32+/m1/s1
InChIKeyXERYWXNNUQHRPL-PVJLDVRHSA-N
MW636.62 g/mol
LogP6.07
Rot. Bonds15

About (4R)-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-(10-hydroxydecyl)-3-oxopyran-2-yl]-3-phenylpropanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one

(4R)-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-(10-hydroxydecyl)-3-oxopyran-2-yl]-3-phenylpropanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 6709063) has the molecular formula C32H46BrNO7 and a molecular weight of 636.62 g/mol. Its IUPAC name is (4R)-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-(10-hydroxydecyl)-3-oxopyran-2-yl]-3-phenylpropanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-(10-hydroxydecyl)-3-oxopyran-2-yl]-3-phenylpropanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID6709063
Molecular FormulaC32H46BrNO7
Molecular Weight636.62 g/mol
Exact Mass635.25
IUPAC Name(4R)-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-(10-hydroxydecyl)-3-oxopyran-2-yl]-3-phenylpropanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1N(C(=O)[C@H](Cc2ccccc2)[C@H]2O[C@@](O)(CCCCCCCCCCO)C(Br)=CC2=O)C(=O)OC1(C)C
InChIInChI=1S/C32H46BrNO7/c1-22(2)28-31(3,4)41-30(38)34(28)29(37)24(20-23-16-12-11-13-17-23)27-25(36)21-26(33)32(39,40-27)18-14-9-7-5-6-8-10-15-19-35/h11-13,16-17,21-22,24,27-28,35,39H,5-10,14-15,18-20H2,1-4H3/t24-,27-,28-,32+/m1/s1
InChIKeyXERYWXNNUQHRPL-PVJLDVRHSA-N
XLogP6.07
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.62
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 (4R)-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-(10-hydroxydecyl)-3-oxopyran-2-yl]-3-phenylpropanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-(10-hydroxydecyl)-3-oxopyran-2-yl]-3-phenylpropanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one (CID 6709063) is (4R)-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-(10-hydroxydecyl)-3-oxopyran-2-yl]-3-phenylpropanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-(10-hydroxydecyl)-3-oxopyran-2-yl]-3-phenylpropanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-(10-hydroxydecyl)-3-oxopyran-2-yl]-3-phenylpropanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@H]1N(C(=O)[C@H](Cc2ccccc2)[C@H]2O[C@@](O)(CCCCCCCCCCO)C(Br)=CC2=O)C(=O)OC1(C)C.
What is the InChIKey of (4R)-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-(10-hydroxydecyl)-3-oxopyran-2-yl]-3-phenylpropanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is XERYWXNNUQHRPL-PVJLDVRHSA-N. The full InChI is InChI=1S/C32H46BrNO7/c1-22(2)28-31(3,4)41-30(38)34(28)29(37)24(20-23-16-12-11-13-17-23)27-25(36)21-26(33)32(39,40-27)18-14-9-7-5-6-8-10-15-19-35/h11-13,16-17,21-22,24,27-28,35,39H,5-10,14-15,18-20H2,1-4H3/t24-,27-,28-,32+/m1/s1.
What are the key properties of (4R)-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-(10-hydroxydecyl)-3-oxopyran-2-yl]-3-phenylpropanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one?
(4R)-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-(10-hydroxydecyl)-3-oxopyran-2-yl]-3-phenylpropanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 636.62 g/mol, XLogP of 6.07, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-(10-hydroxydecyl)-3-oxopyran-2-yl]-3-phenylpropanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 6709063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).