4-[[(2R,3R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane

C21H30O5S — CID 58077696

IUPAC4-[[(2R,3R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane
SMILESC=CC[C@@H]1O[C@H](CC2COC(C)(C)O2)[C@H](C)C1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H30O5S/c1-5-9-19-18(14-27(22,23)17-10-7-6-8-11-17)15(2)20(25-19)12-16-13-24-21(3,4)26-16/h5-8,10-11,15-16,18-20H,1,9,12-14H2,2-4H3/t15-,16?,18?,19+,20-/m1/s1
InChIKeyJPXJWBBWIAZQRQ-MUFVXHHZSA-N
MW394.53 g/mol
LogP3.60
Rot. Bonds7

About 4-[[(2R,3R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane

4-[[(2R,3R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 58077696) has the molecular formula C21H30O5S and a molecular weight of 394.53 g/mol. Its IUPAC name is 4-[[(2R,3R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name4-[[(2R,3R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane
PubChem CID58077696
Molecular FormulaC21H30O5S
Molecular Weight394.53 g/mol
Exact Mass394.18
IUPAC Name4-[[(2R,3R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane
SMILESC=CC[C@@H]1O[C@H](CC2COC(C)(C)O2)[C@H](C)C1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H30O5S/c1-5-9-19-18(14-27(22,23)17-10-7-6-8-11-17)15(2)20(25-19)12-16-13-24-21(3,4)26-16/h5-8,10-11,15-16,18-20H,1,9,12-14H2,2-4H3/t15-,16?,18?,19+,20-/m1/s1
InChIKeyJPXJWBBWIAZQRQ-MUFVXHHZSA-N
XLogP3.60
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.53
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of 4-[[(2R,3R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane (CID 58077696) is 4-[[(2R,3R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for 4-[[(2R,3R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for 4-[[(2R,3R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane is C=CC[C@@H]1O[C@H](CC2COC(C)(C)O2)[C@H](C)C1CS(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[[(2R,3R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is JPXJWBBWIAZQRQ-MUFVXHHZSA-N. The full InChI is InChI=1S/C21H30O5S/c1-5-9-19-18(14-27(22,23)17-10-7-6-8-11-17)15(2)20(25-19)12-16-13-24-21(3,4)26-16/h5-8,10-11,15-16,18-20H,1,9,12-14H2,2-4H3/t15-,16?,18?,19+,20-/m1/s1.
What are the key properties of 4-[[(2R,3R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane?
4-[[(2R,3R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 394.53 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 58077696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).