[5-[2-[4-[1-[4-[5-hydroxy-4-(hydroxymethyl)pent-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenyl]ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate

C31H33NO7 — CID 143721621

IUPAC[5-[2-[4-[1-[4-[5-hydroxy-4-(hydroxymethyl)pent-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenyl]ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate
SMILESCC(=O)OC1(C#Cc2ccc(C3CC(=O)N3c3ccc(C#CCC(CO)CO)cc3)cc2)COC(C)(C)OC1
InChIInChI=1S/C31H33NO7/c1-22(35)39-31(20-37-30(2,3)38-21-31)16-15-24-7-11-26(12-8-24)28-17-29(36)32(28)27-13-9-23(10-14-27)5-4-6-25(18-33)19-34/h7-14,25,28,33-34H,6,17-21H2,1-3H3
InChIKeyCXGBGEODYRHFGT-UHFFFAOYSA-N
MW531.61 g/mol
LogP2.94
Rot. Bonds6

About [5-[2-[4-[1-[4-[5-hydroxy-4-(hydroxymethyl)pent-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenyl]ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate

[5-[2-[4-[1-[4-[5-hydroxy-4-(hydroxymethyl)pent-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenyl]ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate (PubChem CID 143721621) has the molecular formula C31H33NO7 and a molecular weight of 531.61 g/mol. Its IUPAC name is [5-[2-[4-[1-[4-[5-hydroxy-4-(hydroxymethyl)pent-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenyl]ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate.

Molecular Properties

Compound Name[5-[2-[4-[1-[4-[5-hydroxy-4-(hydroxymethyl)pent-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenyl]ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate
PubChem CID143721621
Molecular FormulaC31H33NO7
Molecular Weight531.61 g/mol
Exact Mass531.23
IUPAC Name[5-[2-[4-[1-[4-[5-hydroxy-4-(hydroxymethyl)pent-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenyl]ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate
SMILESCC(=O)OC1(C#Cc2ccc(C3CC(=O)N3c3ccc(C#CCC(CO)CO)cc3)cc2)COC(C)(C)OC1
InChIInChI=1S/C31H33NO7/c1-22(35)39-31(20-37-30(2,3)38-21-31)16-15-24-7-11-26(12-8-24)28-17-29(36)32(28)27-13-9-23(10-14-27)5-4-6-25(18-33)19-34/h7-14,25,28,33-34H,6,17-21H2,1-3H3
InChIKeyCXGBGEODYRHFGT-UHFFFAOYSA-N
XLogP2.94
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [5-[2-[4-[1-[4-[5-hydroxy-4-(hydroxymethyl)pent-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenyl]ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[2-[4-[1-[4-[5-hydroxy-4-(hydroxymethyl)pent-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenyl]ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate?
The IUPAC name of [5-[2-[4-[1-[4-[5-hydroxy-4-(hydroxymethyl)pent-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenyl]ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate (CID 143721621) is [5-[2-[4-[1-[4-[5-hydroxy-4-(hydroxymethyl)pent-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenyl]ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate.
What is the SMILES notation for [5-[2-[4-[1-[4-[5-hydroxy-4-(hydroxymethyl)pent-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenyl]ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate?
The canonical SMILES for [5-[2-[4-[1-[4-[5-hydroxy-4-(hydroxymethyl)pent-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenyl]ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate is CC(=O)OC1(C#Cc2ccc(C3CC(=O)N3c3ccc(C#CCC(CO)CO)cc3)cc2)COC(C)(C)OC1.
What is the InChIKey of [5-[2-[4-[1-[4-[5-hydroxy-4-(hydroxymethyl)pent-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenyl]ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate?
The InChIKey is CXGBGEODYRHFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO7/c1-22(35)39-31(20-37-30(2,3)38-21-31)16-15-24-7-11-26(12-8-24)28-17-29(36)32(28)27-13-9-23(10-14-27)5-4-6-25(18-33)19-34/h7-14,25,28,33-34H,6,17-21H2,1-3H3.
What are the key properties of [5-[2-[4-[1-[4-[5-hydroxy-4-(hydroxymethyl)pent-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenyl]ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate?
[5-[2-[4-[1-[4-[5-hydroxy-4-(hydroxymethyl)pent-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenyl]ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate has a molecular weight of 531.61 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[4-[1-[4-[5-hydroxy-4-(hydroxymethyl)pent-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenyl]ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate is sourced from PubChem (CID 143721621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).