(2R)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[3-[(2S)-2-(1-methoxy-2-phenylethenyl)-4-oxoazetidin-1-yl]dithian-3-yl]acetaldehyde

C28H37NO7S2 — CID 88527213

IUPAC(2R)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[3-[(2S)-2-(1-methoxy-2-phenylethenyl)-4-oxoazetidin-1-yl]dithian-3-yl]acetaldehyde
SMILESCOC(=Cc1ccccc1)[C@@H]1CC(=O)N1C1([C@@H](C=O)[C@H]2OC(C)(C)O[C@@H]2[C@H]2COC(C)(C)O2)CCCSS1
InChIInChI=1S/C28H37NO7S2/c1-26(2)33-17-22(34-26)25-24(35-27(3,4)36-25)19(16-30)28(12-9-13-37-38-28)29-20(15-23(29)31)21(32-5)14-18-10-7-6-8-11-18/h6-8,10-11,14,16,19-20,22,24-25H,9,12-13,15,17H2,1-5H3/t19-,20-,22+,24+,25+,28?/m0/s1
InChIKeyLXBNKDJFOAJLOQ-PYUFELGKSA-N
MW563.74 g/mol
LogP4.63
Rot. Bonds8

About (2R)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[3-[(2S)-2-(1-methoxy-2-phenylethenyl)-4-oxoazetidin-1-yl]dithian-3-yl]acetaldehyde

(2R)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[3-[(2S)-2-(1-methoxy-2-phenylethenyl)-4-oxoazetidin-1-yl]dithian-3-yl]acetaldehyde (PubChem CID 88527213) has the molecular formula C28H37NO7S2 and a molecular weight of 563.74 g/mol. Its IUPAC name is (2R)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[3-[(2S)-2-(1-methoxy-2-phenylethenyl)-4-oxoazetidin-1-yl]dithian-3-yl]acetaldehyde.

Molecular Properties

Compound Name(2R)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[3-[(2S)-2-(1-methoxy-2-phenylethenyl)-4-oxoazetidin-1-yl]dithian-3-yl]acetaldehyde
PubChem CID88527213
Molecular FormulaC28H37NO7S2
Molecular Weight563.74 g/mol
Exact Mass563.20
IUPAC Name(2R)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[3-[(2S)-2-(1-methoxy-2-phenylethenyl)-4-oxoazetidin-1-yl]dithian-3-yl]acetaldehyde
SMILESCOC(=Cc1ccccc1)[C@@H]1CC(=O)N1C1([C@@H](C=O)[C@H]2OC(C)(C)O[C@@H]2[C@H]2COC(C)(C)O2)CCCSS1
InChIInChI=1S/C28H37NO7S2/c1-26(2)33-17-22(34-26)25-24(35-27(3,4)36-25)19(16-30)28(12-9-13-37-38-28)29-20(15-23(29)31)21(32-5)14-18-10-7-6-8-11-18/h6-8,10-11,14,16,19-20,22,24-25H,9,12-13,15,17H2,1-5H3/t19-,20-,22+,24+,25+,28?/m0/s1
InChIKeyLXBNKDJFOAJLOQ-PYUFELGKSA-N
XLogP4.63
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.74
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[3-[(2S)-2-(1-methoxy-2-phenylethenyl)-4-oxoazetidin-1-yl]dithian-3-yl]acetaldehyde?
The IUPAC name of (2R)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[3-[(2S)-2-(1-methoxy-2-phenylethenyl)-4-oxoazetidin-1-yl]dithian-3-yl]acetaldehyde (CID 88527213) is (2R)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[3-[(2S)-2-(1-methoxy-2-phenylethenyl)-4-oxoazetidin-1-yl]dithian-3-yl]acetaldehyde.
What is the SMILES notation for (2R)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[3-[(2S)-2-(1-methoxy-2-phenylethenyl)-4-oxoazetidin-1-yl]dithian-3-yl]acetaldehyde?
The canonical SMILES for (2R)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[3-[(2S)-2-(1-methoxy-2-phenylethenyl)-4-oxoazetidin-1-yl]dithian-3-yl]acetaldehyde is COC(=Cc1ccccc1)[C@@H]1CC(=O)N1C1([C@@H](C=O)[C@H]2OC(C)(C)O[C@@H]2[C@H]2COC(C)(C)O2)CCCSS1.
What is the InChIKey of (2R)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[3-[(2S)-2-(1-methoxy-2-phenylethenyl)-4-oxoazetidin-1-yl]dithian-3-yl]acetaldehyde?
The InChIKey is LXBNKDJFOAJLOQ-PYUFELGKSA-N. The full InChI is InChI=1S/C28H37NO7S2/c1-26(2)33-17-22(34-26)25-24(35-27(3,4)36-25)19(16-30)28(12-9-13-37-38-28)29-20(15-23(29)31)21(32-5)14-18-10-7-6-8-11-18/h6-8,10-11,14,16,19-20,22,24-25H,9,12-13,15,17H2,1-5H3/t19-,20-,22+,24+,25+,28?/m0/s1.
What are the key properties of (2R)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[3-[(2S)-2-(1-methoxy-2-phenylethenyl)-4-oxoazetidin-1-yl]dithian-3-yl]acetaldehyde?
(2R)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[3-[(2S)-2-(1-methoxy-2-phenylethenyl)-4-oxoazetidin-1-yl]dithian-3-yl]acetaldehyde has a molecular weight of 563.74 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[3-[(2S)-2-(1-methoxy-2-phenylethenyl)-4-oxoazetidin-1-yl]dithian-3-yl]acetaldehyde is sourced from PubChem (CID 88527213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).