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

C20H28O5S — CID 146294528

IUPAC4-[[(2S,5S)-4-(benzenesulfonylmethyl)-5-prop-2-enyloxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane
SMILESC=CC[C@@H]1O[C@H](CC2COC(C)(C)O2)CC1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H28O5S/c1-4-8-19-15(14-26(21,22)18-9-6-5-7-10-18)11-16(24-19)12-17-13-23-20(2,3)25-17/h4-7,9-10,15-17,19H,1,8,11-14H2,2-3H3/t15?,16-,17?,19-/m0/s1
InChIKeyDMVQHSHRLKWAMO-OLECLDRESA-N
MW380.51 g/mol
LogP3.35
Rot. Bonds7

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

4-[[(2S,5S)-4-(benzenesulfonylmethyl)-5-prop-2-enyloxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 146294528) has the molecular formula C20H28O5S and a molecular weight of 380.51 g/mol. Its IUPAC name is 4-[[(2S,5S)-4-(benzenesulfonylmethyl)-5-prop-2-enyloxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name4-[[(2S,5S)-4-(benzenesulfonylmethyl)-5-prop-2-enyloxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane
PubChem CID146294528
Molecular FormulaC20H28O5S
Molecular Weight380.51 g/mol
Exact Mass380.17
IUPAC Name4-[[(2S,5S)-4-(benzenesulfonylmethyl)-5-prop-2-enyloxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane
SMILESC=CC[C@@H]1O[C@H](CC2COC(C)(C)O2)CC1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H28O5S/c1-4-8-19-15(14-26(21,22)18-9-6-5-7-10-18)11-16(24-19)12-17-13-23-20(2,3)25-17/h4-7,9-10,15-17,19H,1,8,11-14H2,2-3H3/t15?,16-,17?,19-/m0/s1
InChIKeyDMVQHSHRLKWAMO-OLECLDRESA-N
XLogP3.35
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R,5S)-4-(benzenesulfonylmethyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-prop-2-enyloxolan-3-ol
CID 146291504
4-[[(2S)-4-(benzenesulfonylmethyl)oxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane
CID 146294531
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
(4R,6S)-4-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-6-pent-4-enyl-1,3-dioxane
CID 11210361
4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-1,3-dioxolane
CID 58862633
[(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
(2S)-3-[(2R,3R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol
CID 58077654
tert-butyl-[[2,2-dimethyl-4-[(3-methylphenyl)sulfonylmethyl]-1,3-dioxan-5-yl]methoxy]-diphenylsilane
CID 91262253
(3aR,4S,6aR)-4-(benzenesulfonylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 101180794
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methylbenzenesulfonamide
CID 3261303
[(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
(4S)-4-benzyl-2,2-dimethyl-1,3-dioxolane
CID 14271784

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,5S)-4-(benzenesulfonylmethyl)-5-prop-2-enyloxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of 4-[[(2S,5S)-4-(benzenesulfonylmethyl)-5-prop-2-enyloxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane (CID 146294528) is 4-[[(2S,5S)-4-(benzenesulfonylmethyl)-5-prop-2-enyloxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for 4-[[(2S,5S)-4-(benzenesulfonylmethyl)-5-prop-2-enyloxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for 4-[[(2S,5S)-4-(benzenesulfonylmethyl)-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)CC1CS(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[[(2S,5S)-4-(benzenesulfonylmethyl)-5-prop-2-enyloxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is DMVQHSHRLKWAMO-OLECLDRESA-N. The full InChI is InChI=1S/C20H28O5S/c1-4-8-19-15(14-26(21,22)18-9-6-5-7-10-18)11-16(24-19)12-17-13-23-20(2,3)25-17/h4-7,9-10,15-17,19H,1,8,11-14H2,2-3H3/t15?,16-,17?,19-/m0/s1.
What are the key properties of 4-[[(2S,5S)-4-(benzenesulfonylmethyl)-5-prop-2-enyloxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane?
4-[[(2S,5S)-4-(benzenesulfonylmethyl)-5-prop-2-enyloxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 380.51 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,5S)-4-(benzenesulfonylmethyl)-5-prop-2-enyloxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 146294528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).