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

C20H28O6S — CID 146291504

IUPAC(3R,4R,5S)-4-(benzenesulfonylmethyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-prop-2-enyloxolan-3-ol
SMILESC=CC[C@@H]1OC(CC2COC(C)(C)O2)[C@H](O)[C@H]1CS(=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-FLYLVDQASA-N
MW396.51 g/mol
LogP2.32
Rot. Bonds7

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

(3R,4R,5S)-4-(benzenesulfonylmethyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-prop-2-enyloxolan-3-ol (PubChem CID 146291504) has the molecular formula C20H28O6S and a molecular weight of 396.51 g/mol. Its IUPAC name is (3R,4R,5S)-4-(benzenesulfonylmethyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-prop-2-enyloxolan-3-ol.

Molecular Properties

Compound Name(3R,4R,5S)-4-(benzenesulfonylmethyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-prop-2-enyloxolan-3-ol
PubChem CID146291504
Molecular FormulaC20H28O6S
Molecular Weight396.51 g/mol
Exact Mass396.16
IUPAC Name(3R,4R,5S)-4-(benzenesulfonylmethyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-prop-2-enyloxolan-3-ol
SMILESC=CC[C@@H]1OC(CC2COC(C)(C)O2)[C@H](O)[C@H]1CS(=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-FLYLVDQASA-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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Related Compounds

4-[[(2S,5S)-4-(benzenesulfonylmethyl)-5-prop-2-enyloxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane
CID 146294528
3-[(2S,4R,6S)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propanal
CID 130359020
4-[[(2S)-4-(benzenesulfonylmethyl)oxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane
CID 146294531
(2S)-3-[(2R,3R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol
CID 58077654
[(2R)-2-benzoyloxy-3-[(2R,3R,4S,5S)-4-hydroxy-3-phenylmethoxy-5-prop-2-enyloxolan-2-yl]propyl] benzoate;(2S,3S,4R,5R)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-phenylmethoxy-2-prop-2-enyloxolan-3-ol
CID 157286686
[(5R,8S)-10-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]-8-hydroxy-7-methylidenedecan-5-yl] methanesulfonate
CID 130354962
(2R)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]butan-2-ol;(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol;deuterium monohydride
CID 158678936
[(2S,3R)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxiran-2-yl]methanol
CID 131019543
(4R,6S)-4-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-6-pent-4-enyl-1,3-dioxane
CID 11210361
(3aR,4S,6aR)-4-(benzenesulfonylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 101180794
[(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]-2-benzoyloxypropyl] benzoate;[(2S)-2-benzoyloxy-3-[(2R,3R,5S)-4-benzylidene-3-hydroxy-5-prop-2-enyloxolan-2-yl]propyl] benzoate;sulfur dioxide
CID 162118636
2-(benzenesulfonyl)-1-[(4R,5S,6S)-2,2,5-trimethyl-6-(3-methylbut-2-enyl)-1,3-dioxan-4-yl]ethanone
CID 11783835

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-(benzenesulfonylmethyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-prop-2-enyloxolan-3-ol?
The IUPAC name of (3R,4R,5S)-4-(benzenesulfonylmethyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-prop-2-enyloxolan-3-ol (CID 146291504) is (3R,4R,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 (3R,4R,5S)-4-(benzenesulfonylmethyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-prop-2-enyloxolan-3-ol?
The canonical SMILES for (3R,4R,5S)-4-(benzenesulfonylmethyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-prop-2-enyloxolan-3-ol is C=CC[C@@H]1OC(CC2COC(C)(C)O2)[C@H](O)[C@H]1CS(=O)(=O)c1ccccc1.
What is the InChIKey of (3R,4R,5S)-4-(benzenesulfonylmethyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-prop-2-enyloxolan-3-ol?
The InChIKey is YZCRLMPQSBFFSS-FLYLVDQASA-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 (3R,4R,5S)-4-(benzenesulfonylmethyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-prop-2-enyloxolan-3-ol?
(3R,4R,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 (3R,4R,5S)-4-(benzenesulfonylmethyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-prop-2-enyloxolan-3-ol is sourced from PubChem (CID 146291504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).