1-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(4-methylphenyl)sulfonylpropan-1-one

C20H28O7S — CID 101205340

IUPAC1-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
SMILESCc1ccc(S(=O)(=O)CCC(=O)[C@H]2OC(C)(C)O[C@@H]2[C@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C20H28O7S/c1-13-6-8-14(9-7-13)28(22,23)11-10-15(21)17-18(27-20(4,5)26-17)16-12-24-19(2,3)25-16/h6-9,16-18H,10-12H2,1-5H3/t16-,17-,18-/m1/s1
InChIKeyCSRFGQRBLOOHMS-KZNAEPCWSA-N
MW412.50 g/mol
LogP2.40
Rot. Bonds6

About 1-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(4-methylphenyl)sulfonylpropan-1-one

1-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(4-methylphenyl)sulfonylpropan-1-one (PubChem CID 101205340) has the molecular formula C20H28O7S and a molecular weight of 412.50 g/mol. Its IUPAC name is 1-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(4-methylphenyl)sulfonylpropan-1-one.

Molecular Properties

Compound Name1-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
PubChem CID101205340
Molecular FormulaC20H28O7S
Molecular Weight412.50 g/mol
Exact Mass412.16
IUPAC Name1-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
SMILESCc1ccc(S(=O)(=O)CCC(=O)[C@H]2OC(C)(C)O[C@@H]2[C@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C20H28O7S/c1-13-6-8-14(9-7-13)28(22,23)11-10-15(21)17-18(27-20(4,5)26-17)16-12-24-19(2,3)25-16/h6-9,16-18H,10-12H2,1-5H3/t16-,17-,18-/m1/s1
InChIKeyCSRFGQRBLOOHMS-KZNAEPCWSA-N
XLogP2.40
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(4-methylphenyl)sulfonylpropan-1-one with MolForge

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Related Compounds

(5-Methyl-2-oxooxolan-3-yl) 3-(4-methylphenyl)sulfonylpropanoate
CID 16331380
[(3Ar,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate
CID 11131668
[2-[(3aS,5S,6S,6aS)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxoethyl] 4-methylbenzenesulfonate
CID 14754690
2-Benzylsulfinyl-1-(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)ethanone
CID 339833
[2-(6-Methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-oxoethyl] 4-methylbenzenesulfonate
CID 14754689
(5R)-2-(benzenesulfonyl)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyloct-7-en-3-one
CID 102189637
(4R,5R)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)oxolan-3-one
CID 139094332
[(3aR,6S,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate
CID 10382738
methyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2S)-1-hydroxy-4-(4-methylphenyl)sulfonylbutan-2-yl]oxypropanoate
CID 10765081
O-ethyl [1-(2-methyl-1,3-dioxolan-2-yl)-7-(4-methylphenyl)sulfonyl-5-oxoheptan-2-yl]sulfanylmethanethioate
CID 101250316
Ethyl 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(4-methylphenyl)sulfonylacetate
CID 14462742
2,2-Dimethyl-5-[2-(4-methylphenyl)sulfonylethyl]-1,3-dioxolan-4-one
CID 23288961

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(4-methylphenyl)sulfonylpropan-1-one?
The IUPAC name of 1-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(4-methylphenyl)sulfonylpropan-1-one (CID 101205340) is 1-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(4-methylphenyl)sulfonylpropan-1-one.
What is the SMILES notation for 1-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(4-methylphenyl)sulfonylpropan-1-one?
The canonical SMILES for 1-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(4-methylphenyl)sulfonylpropan-1-one is Cc1ccc(S(=O)(=O)CCC(=O)[C@H]2OC(C)(C)O[C@@H]2[C@H]2COC(C)(C)O2)cc1.
What is the InChIKey of 1-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(4-methylphenyl)sulfonylpropan-1-one?
The InChIKey is CSRFGQRBLOOHMS-KZNAEPCWSA-N. The full InChI is InChI=1S/C20H28O7S/c1-13-6-8-14(9-7-13)28(22,23)11-10-15(21)17-18(27-20(4,5)26-17)16-12-24-19(2,3)25-16/h6-9,16-18H,10-12H2,1-5H3/t16-,17-,18-/m1/s1.
What are the key properties of 1-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(4-methylphenyl)sulfonylpropan-1-one?
1-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(4-methylphenyl)sulfonylpropan-1-one has a molecular weight of 412.50 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(4-methylphenyl)sulfonylpropan-1-one is sourced from PubChem (CID 101205340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).