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

C20H28O6S — CID 58077716

IUPAC(2R,3R,5S)-4-(benzenesulfonylmethyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-prop-2-enyloxolan-3-ol
SMILESC=CC[C@@H]1O[C@H](CC2COC(C)(C)O2)[C@H](O)C1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H28O6S/c1-4-8-17-16(13-27(22,23)15-9-6-5-7-10-15)19(21)18(25-17)11-14-12-24-20(2,3)26-14/h4-7,9-10,14,16-19,21H,1,8,11-13H2,2-3H3/t14?,16?,17-,18+,19+/m0/s1
InChIKeyYZCRLMPQSBFFSS-XDJCIPMRSA-N
MW396.51 g/mol
LogP2.32
Rot. Bonds7

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

(2R,3R,5S)-4-(benzenesulfonylmethyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-prop-2-enyloxolan-3-ol (PubChem CID 58077716) has the molecular formula C20H28O6S and a molecular weight of 396.51 g/mol. Its IUPAC name is (2R,3R,5S)-4-(benzenesulfonylmethyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-prop-2-enyloxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,5S)-4-(benzenesulfonylmethyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-prop-2-enyloxolan-3-ol
PubChem CID58077716
Molecular FormulaC20H28O6S
Molecular Weight396.51 g/mol
Exact Mass396.16
IUPAC Name(2R,3R,5S)-4-(benzenesulfonylmethyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-prop-2-enyloxolan-3-ol
SMILESC=CC[C@@H]1O[C@H](CC2COC(C)(C)O2)[C@H](O)C1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H28O6S/c1-4-8-17-16(13-27(22,23)15-9-6-5-7-10-15)19(21)18(25-17)11-14-12-24-20(2,3)26-14/h4-7,9-10,14,16-19,21H,1,8,11-13H2,2-3H3/t14?,16?,17-,18+,19+/m0/s1
InChIKeyYZCRLMPQSBFFSS-XDJCIPMRSA-N
XLogP2.32
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (2R,3R,5S)-4-(benzenesulfonylmethyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-prop-2-enyloxolan-3-ol?
The IUPAC name of (2R,3R,5S)-4-(benzenesulfonylmethyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-prop-2-enyloxolan-3-ol (CID 58077716) is (2R,3R,5S)-4-(benzenesulfonylmethyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-prop-2-enyloxolan-3-ol.
What is the SMILES notation for (2R,3R,5S)-4-(benzenesulfonylmethyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-prop-2-enyloxolan-3-ol?
The canonical SMILES for (2R,3R,5S)-4-(benzenesulfonylmethyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-prop-2-enyloxolan-3-ol is C=CC[C@@H]1O[C@H](CC2COC(C)(C)O2)[C@H](O)C1CS(=O)(=O)c1ccccc1.
What is the InChIKey of (2R,3R,5S)-4-(benzenesulfonylmethyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-prop-2-enyloxolan-3-ol?
The InChIKey is YZCRLMPQSBFFSS-XDJCIPMRSA-N. The full InChI is InChI=1S/C20H28O6S/c1-4-8-17-16(13-27(22,23)15-9-6-5-7-10-15)19(21)18(25-17)11-14-12-24-20(2,3)26-14/h4-7,9-10,14,16-19,21H,1,8,11-13H2,2-3H3/t14?,16?,17-,18+,19+/m0/s1.
What are the key properties of (2R,3R,5S)-4-(benzenesulfonylmethyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-prop-2-enyloxolan-3-ol?
(2R,3R,5S)-4-(benzenesulfonylmethyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-prop-2-enyloxolan-3-ol has a molecular weight of 396.51 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5S)-4-(benzenesulfonylmethyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-prop-2-enyloxolan-3-ol is sourced from PubChem (CID 58077716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).