2-[(2R,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]prop-2-enal

C21H28O7S — CID 146504957

IUPAC2-[(2R,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]prop-2-enal
SMILESC=C(C=O)[C@@H]1O[C@H](CC2COC(C)(C)O2)C(OC)C1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H28O7S/c1-14(11-22)19-17(13-29(23,24)16-8-6-5-7-9-16)20(25-4)18(27-19)10-15-12-26-21(2,3)28-15/h5-9,11,15,17-20H,1,10,12-13H2,2-4H3/t15?,17?,18-,19+,20?/m1/s1
InChIKeyXJASPJXGYRHZMH-CHQWBLCOSA-N
MW424.52 g/mol
LogP2.16
Rot. Bonds8

About 2-[(2R,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]prop-2-enal

2-[(2R,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]prop-2-enal (PubChem CID 146504957) has the molecular formula C21H28O7S and a molecular weight of 424.52 g/mol. Its IUPAC name is 2-[(2R,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]prop-2-enal.

Molecular Properties

Compound Name2-[(2R,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]prop-2-enal
PubChem CID146504957
Molecular FormulaC21H28O7S
Molecular Weight424.52 g/mol
Exact Mass424.16
IUPAC Name2-[(2R,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]prop-2-enal
SMILESC=C(C=O)[C@@H]1O[C@H](CC2COC(C)(C)O2)C(OC)C1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H28O7S/c1-14(11-22)19-17(13-29(23,24)16-8-6-5-7-9-16)20(25-4)18(27-19)10-15-12-26-21(2,3)28-15/h5-9,11,15,17-20H,1,10,12-13H2,2-4H3/t15?,17?,18-,19+,20?/m1/s1
InChIKeyXJASPJXGYRHZMH-CHQWBLCOSA-N
XLogP2.16
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]prop-2-enal?
The IUPAC name of 2-[(2R,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]prop-2-enal (CID 146504957) is 2-[(2R,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]prop-2-enal.
What is the SMILES notation for 2-[(2R,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]prop-2-enal?
The canonical SMILES for 2-[(2R,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]prop-2-enal is C=C(C=O)[C@@H]1O[C@H](CC2COC(C)(C)O2)C(OC)C1CS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[(2R,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]prop-2-enal?
The InChIKey is XJASPJXGYRHZMH-CHQWBLCOSA-N. The full InChI is InChI=1S/C21H28O7S/c1-14(11-22)19-17(13-29(23,24)16-8-6-5-7-9-16)20(25-4)18(27-19)10-15-12-26-21(2,3)28-15/h5-9,11,15,17-20H,1,10,12-13H2,2-4H3/t15?,17?,18-,19+,20?/m1/s1.
What are the key properties of 2-[(2R,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]prop-2-enal?
2-[(2R,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]prop-2-enal has a molecular weight of 424.52 g/mol, XLogP of 2.16, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]prop-2-enal is sourced from PubChem (CID 146504957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).