[(2R,3S,6R)-3-acetyloxy-6-[(2R,3S)-2-[(4R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C30H39NO12 — CID 102308799

IUPAC[(2R,3S,6R)-3-acetyloxy-6-[(2R,3S)-2-[(4R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCOc1ccc(N2C(=O)[C@@H](O[C@@H]3C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O3)[C@H]2[C@H]2OC(C)(C)OC2C2COC(C)(C)O2)cc1
InChIInChI=1S/C30H39NO12/c1-16(32)36-14-21-20(38-17(2)33)12-13-23(39-21)40-27-24(31(28(27)34)18-8-10-19(35-7)11-9-18)26-25(42-30(5,6)43-26)22-15-37-29(3,4)41-22/h8-13,20-27H,14-15H2,1-7H3/t20-,21+,22?,23+,24+,25?,26+,27-/m0/s1
InChIKeyYCNYESPCBGQVOA-ZOSKMVROSA-N
MW605.64 g/mol
LogP2.24
Rot. Bonds9

About [(2R,3S,6R)-3-acetyloxy-6-[(2R,3S)-2-[(4R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(2R,3S,6R)-3-acetyloxy-6-[(2R,3S)-2-[(4R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 102308799) has the molecular formula C30H39NO12 and a molecular weight of 605.64 g/mol. Its IUPAC name is [(2R,3S,6R)-3-acetyloxy-6-[(2R,3S)-2-[(4R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,6R)-3-acetyloxy-6-[(2R,3S)-2-[(4R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID102308799
Molecular FormulaC30H39NO12
Molecular Weight605.64 g/mol
Exact Mass605.25
IUPAC Name[(2R,3S,6R)-3-acetyloxy-6-[(2R,3S)-2-[(4R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCOc1ccc(N2C(=O)[C@@H](O[C@@H]3C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O3)[C@H]2[C@H]2OC(C)(C)OC2C2COC(C)(C)O2)cc1
InChIInChI=1S/C30H39NO12/c1-16(32)36-14-21-20(38-17(2)33)12-13-23(39-21)40-27-24(31(28(27)34)18-8-10-19(35-7)11-9-18)26-25(42-30(5,6)43-26)22-15-37-29(3,4)41-22/h8-13,20-27H,14-15H2,1-7H3/t20-,21+,22?,23+,24+,25?,26+,27-/m0/s1
InChIKeyYCNYESPCBGQVOA-ZOSKMVROSA-N
XLogP2.24
TPSA137.52 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.64
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3S,6R)-3-acetyloxy-6-[(2R,3S)-2-[(4R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3S,6R)-3-acetyloxy-6-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10368864
[(2S,3S)-6-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3-acetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 177499378
[(2R,3S,6R)-3-acetyloxy-6-(4-methoxyphenoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10936603
[(3aS,4R,6S,7R,7aS)-7-acetyloxy-6-(4-methoxyphenoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate
CID 163339385
(3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 18534199
[(2R,3R,6R)-3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 70004935
[(2R,3S)-3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10880231
[(2R,3S,6R)-3-acetyloxy-6-(4-methoxyphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11404409
(3R,4S)-1-(4-methoxyphenyl)-4-[(4S,5S)-5-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylmethoxyazetidin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one
CID 10462050
(3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-3-(2,2,5,5-tetramethyl-1,2,5-azadisilolidin-1-yl)azetidin-2-one
CID 15666421
(4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)azetidine-2,3-dione
CID 10402014
[(2R,3S,6S)-3-acetyloxy-6-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 132568044

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6R)-3-acetyloxy-6-[(2R,3S)-2-[(4R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,6R)-3-acetyloxy-6-[(2R,3S)-2-[(4R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 102308799) is [(2R,3S,6R)-3-acetyloxy-6-[(2R,3S)-2-[(4R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-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-[(2R,3S)-2-[(4R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,6R)-3-acetyloxy-6-[(2R,3S)-2-[(4R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate is COc1ccc(N2C(=O)[C@@H](O[C@@H]3C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O3)[C@H]2[C@H]2OC(C)(C)OC2C2COC(C)(C)O2)cc1.
What is the InChIKey of [(2R,3S,6R)-3-acetyloxy-6-[(2R,3S)-2-[(4R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is YCNYESPCBGQVOA-ZOSKMVROSA-N. The full InChI is InChI=1S/C30H39NO12/c1-16(32)36-14-21-20(38-17(2)33)12-13-23(39-21)40-27-24(31(28(27)34)18-8-10-19(35-7)11-9-18)26-25(42-30(5,6)43-26)22-15-37-29(3,4)41-22/h8-13,20-27H,14-15H2,1-7H3/t20-,21+,22?,23+,24+,25?,26+,27-/m0/s1.
What are the key properties of [(2R,3S,6R)-3-acetyloxy-6-[(2R,3S)-2-[(4R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2R,3S,6R)-3-acetyloxy-6-[(2R,3S)-2-[(4R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 605.64 g/mol, XLogP of 2.24, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6R)-3-acetyloxy-6-[(2R,3S)-2-[(4R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 102308799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).