(2S,6R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[2-(4-methylphenyl)sulfonylethyl]oxan-4-one

C19H26O6S — CID 10500111

IUPAC(2S,6R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[2-(4-methylphenyl)sulfonylethyl]oxan-4-one
SMILESCc1ccc(S(=O)(=O)CC[C@H]2CC(=O)C[C@@H]([C@H]3COC(C)(C)O3)O2)cc1
InChIInChI=1S/C19H26O6S/c1-13-4-6-16(7-5-13)26(21,22)9-8-15-10-14(20)11-17(24-15)18-12-23-19(2,3)25-18/h4-7,15,17-18H,8-12H2,1-3H3/t15-,17-,18+/m0/s1
InChIKeyCVNHHRHZNZPRIV-RYQLBKOJSA-N
MW382.48 g/mol
LogP2.43
Rot. Bonds5

About (2S,6R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[2-(4-methylphenyl)sulfonylethyl]oxan-4-one

(2S,6R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[2-(4-methylphenyl)sulfonylethyl]oxan-4-one (PubChem CID 10500111) has the molecular formula C19H26O6S and a molecular weight of 382.48 g/mol. Its IUPAC name is (2S,6R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[2-(4-methylphenyl)sulfonylethyl]oxan-4-one.

Molecular Properties

Compound Name(2S,6R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[2-(4-methylphenyl)sulfonylethyl]oxan-4-one
PubChem CID10500111
Molecular FormulaC19H26O6S
Molecular Weight382.48 g/mol
Exact Mass382.15
IUPAC Name(2S,6R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[2-(4-methylphenyl)sulfonylethyl]oxan-4-one
SMILESCc1ccc(S(=O)(=O)CC[C@H]2CC(=O)C[C@@H]([C@H]3COC(C)(C)O3)O2)cc1
InChIInChI=1S/C19H26O6S/c1-13-4-6-16(7-5-13)26(21,22)9-8-15-10-14(20)11-17(24-15)18-12-23-19(2,3)25-18/h4-7,15,17-18H,8-12H2,1-3H3/t15-,17-,18+/m0/s1
InChIKeyCVNHHRHZNZPRIV-RYQLBKOJSA-N
XLogP2.43
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S,6R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[2-(4-methylphenyl)sulfonylethyl]oxan-4-one with MolForge

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Related Compounds

(E,6R)-9-(benzenesulfonyl)-10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyldec-3-ene-2,8-dione
CID 71578776
7-[2-(Benzenesulfonyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 86052393
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
(5R)-2-(benzenesulfonyl)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyloct-7-en-3-one
CID 102189637
4,4-Dimethyl-1-(2-methyl-1,3-dioxolan-2-YL)-2-(phenylsulfonyl)-6-hepten-3-one
CID 117069625
[(1R,5R,7S)-5-ethyl-2-oxo-6,8-dioxabicyclo[3.2.1]octan-7-yl]methyl 4-methylbenzenesulfonate
CID 134878050
(E,6R)-9-(benzenesulfonyl)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyldec-3-ene-2,8-dione
CID 135034396
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
4-(1,3-Dioxolan-2-yl)-3-(4-methylphenyl)sulfinylpentan-2-one
CID 10979362
(2R,4S,5S)-2-methyl-4-(4-methylphenyl)sulfonyl-1,10-dioxaspiro[4.5]decane
CID 21637129
(2R,4R,5S)-2-methyl-4-(4-methylphenyl)sulfonyl-1,10-dioxaspiro[4.5]decane
CID 21637131
8-[2-(4-Methylphenyl)sulfonylethylidene]-1,4-dioxaspiro[4.5]decane
CID 71503841

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[2-(4-methylphenyl)sulfonylethyl]oxan-4-one?
The IUPAC name of (2S,6R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[2-(4-methylphenyl)sulfonylethyl]oxan-4-one (CID 10500111) is (2S,6R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[2-(4-methylphenyl)sulfonylethyl]oxan-4-one.
What is the SMILES notation for (2S,6R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[2-(4-methylphenyl)sulfonylethyl]oxan-4-one?
The canonical SMILES for (2S,6R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[2-(4-methylphenyl)sulfonylethyl]oxan-4-one is Cc1ccc(S(=O)(=O)CC[C@H]2CC(=O)C[C@@H]([C@H]3COC(C)(C)O3)O2)cc1.
What is the InChIKey of (2S,6R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[2-(4-methylphenyl)sulfonylethyl]oxan-4-one?
The InChIKey is CVNHHRHZNZPRIV-RYQLBKOJSA-N. The full InChI is InChI=1S/C19H26O6S/c1-13-4-6-16(7-5-13)26(21,22)9-8-15-10-14(20)11-17(24-15)18-12-23-19(2,3)25-18/h4-7,15,17-18H,8-12H2,1-3H3/t15-,17-,18+/m0/s1.
What are the key properties of (2S,6R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[2-(4-methylphenyl)sulfonylethyl]oxan-4-one?
(2S,6R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[2-(4-methylphenyl)sulfonylethyl]oxan-4-one has a molecular weight of 382.48 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[2-(4-methylphenyl)sulfonylethyl]oxan-4-one is sourced from PubChem (CID 10500111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).