[(2R,3S,6R)-3-acetyloxy-6-[(2S,3R)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C25H31NO9 — CID 10074275

IUPAC[(2R,3S,6R)-3-acetyloxy-6-[(2S,3R)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](O[C@H]2C(=O)N(Cc3ccccc3)[C@H]2[C@H]2COC(C)(C)O2)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C25H31NO9/c1-15(27)30-13-19-18(32-16(2)28)10-11-21(33-19)34-23-22(20-14-31-25(3,4)35-20)26(24(23)29)12-17-8-6-5-7-9-17/h5-11,18-23H,12-14H2,1-4H3/t18-,19+,20+,21+,22-,23+/m0/s1
InChIKeyRYOTXVZEDFABFJ-HZMAHWLLSA-N
MW489.52 g/mol
LogP1.71
Rot. Bonds8

About [(2R,3S,6R)-3-acetyloxy-6-[(2S,3R)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(2R,3S,6R)-3-acetyloxy-6-[(2S,3R)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 10074275) has the molecular formula C25H31NO9 and a molecular weight of 489.52 g/mol. Its IUPAC name is [(2R,3S,6R)-3-acetyloxy-6-[(2S,3R)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,6R)-3-acetyloxy-6-[(2S,3R)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID10074275
Molecular FormulaC25H31NO9
Molecular Weight489.52 g/mol
Exact Mass489.20
IUPAC Name[(2R,3S,6R)-3-acetyloxy-6-[(2S,3R)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](O[C@H]2C(=O)N(Cc3ccccc3)[C@H]2[C@H]2COC(C)(C)O2)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C25H31NO9/c1-15(27)30-13-19-18(32-16(2)28)10-11-21(33-19)34-23-22(20-14-31-25(3,4)35-20)26(24(23)29)12-17-8-6-5-7-9-17/h5-11,18-23H,12-14H2,1-4H3/t18-,19+,20+,21+,22-,23+/m0/s1
InChIKeyRYOTXVZEDFABFJ-HZMAHWLLSA-N
XLogP1.71
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,3S,6R)-3-acetyloxy-6-[(2S,3R)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6R)-3-acetyloxy-6-[(2S,3R)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,6R)-3-acetyloxy-6-[(2S,3R)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 10074275) is [(2R,3S,6R)-3-acetyloxy-6-[(2S,3R)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,6R)-3-acetyloxy-6-[(2S,3R)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,6R)-3-acetyloxy-6-[(2S,3R)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](O[C@H]2C(=O)N(Cc3ccccc3)[C@H]2[C@H]2COC(C)(C)O2)C=C[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,6R)-3-acetyloxy-6-[(2S,3R)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is RYOTXVZEDFABFJ-HZMAHWLLSA-N. The full InChI is InChI=1S/C25H31NO9/c1-15(27)30-13-19-18(32-16(2)28)10-11-21(33-19)34-23-22(20-14-31-25(3,4)35-20)26(24(23)29)12-17-8-6-5-7-9-17/h5-11,18-23H,12-14H2,1-4H3/t18-,19+,20+,21+,22-,23+/m0/s1.
What are the key properties of [(2R,3S,6R)-3-acetyloxy-6-[(2S,3R)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2R,3S,6R)-3-acetyloxy-6-[(2S,3R)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 489.52 g/mol, XLogP of 1.71, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6R)-3-acetyloxy-6-[(2S,3R)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 10074275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).