ethyl (4R)-4-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-(4-methylphenyl)sulfonylbutanoate

C23H34O9S — CID 11752109

IUPACethyl (4R)-4-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-(4-methylphenyl)sulfonylbutanoate
SMILESCCOC(=O)C(C[C@@H](O)[C@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H34O9S/c1-7-28-21(25)18(33(26,27)15-10-8-14(2)9-11-15)12-16(24)19-20(32-23(5,6)31-19)17-13-29-22(3,4)30-17/h8-11,16-20,24H,7,12-13H2,1-6H3/t16-,17-,18?,19-,20-/m1/s1
InChIKeyDQVORAQBBZBXIT-QMVNZYARSA-N
MW486.58 g/mol
LogP2.12
Rot. Bonds8

About ethyl (4R)-4-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-(4-methylphenyl)sulfonylbutanoate

ethyl (4R)-4-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-(4-methylphenyl)sulfonylbutanoate (PubChem CID 11752109) has the molecular formula C23H34O9S and a molecular weight of 486.58 g/mol. Its IUPAC name is ethyl (4R)-4-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-(4-methylphenyl)sulfonylbutanoate.

Molecular Properties

Compound Nameethyl (4R)-4-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-(4-methylphenyl)sulfonylbutanoate
PubChem CID11752109
Molecular FormulaC23H34O9S
Molecular Weight486.58 g/mol
Exact Mass486.19
IUPAC Nameethyl (4R)-4-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-(4-methylphenyl)sulfonylbutanoate
SMILESCCOC(=O)C(C[C@@H](O)[C@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H34O9S/c1-7-28-21(25)18(33(26,27)15-10-8-14(2)9-11-15)12-16(24)19-20(32-23(5,6)31-19)17-13-29-22(3,4)30-17/h8-11,16-20,24H,7,12-13H2,1-6H3/t16-,17-,18?,19-,20-/m1/s1
InChIKeyDQVORAQBBZBXIT-QMVNZYARSA-N
XLogP2.12
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl (4R)-4-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-(4-methylphenyl)sulfonylbutanoate with MolForge

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Related Compounds

ethyl 2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-dihydroxypropyl]-4-methoxyoxolan-2-yl]acetate
CID 132528216
(1R)-1-[(5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(4-methylphenyl)sulfonylpropan-1-ol
CID 134870729
methyl (4R)-4-[(5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-(4-methylphenyl)sulfonylbutanoate
CID 134916364
methyl (3R)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-(4-methylphenyl)sulfonylbutanoate
CID 139090940
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
[(2S)-3-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxypropyl] dodecanoate
CID 44607248
methyl (3aR,5S,6R,6aS)-6-hydroxy-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate
CID 11338601
(4R,5R)-5-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-4-hydroxy-2-methoxyoxolane-2-carboxylic acid
CID 18604524
(3aS,4R,7aR)-4-[(1R)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-2,2,7a-trimethyl-6-(methylsulfanylmethoxy)-4,7-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylic acid
CID 18604536
acetyl (2R,3S,4S,5S)-3,4-diacetyloxy-2,3,4,5,6-pentahydroxy-6-(4-methylphenyl)sulfonylhexanoate
CID 18631996
(1S)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-(3-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(4-methylphenyl)sulfonylethane-1,2-diol
CID 18655982
(1S)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-undecoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(4-methylphenyl)sulfonylethane-1,2-diol
CID 18655983

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-(4-methylphenyl)sulfonylbutanoate?
The IUPAC name of ethyl (4R)-4-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-(4-methylphenyl)sulfonylbutanoate (CID 11752109) is ethyl (4R)-4-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-(4-methylphenyl)sulfonylbutanoate.
What is the SMILES notation for ethyl (4R)-4-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-(4-methylphenyl)sulfonylbutanoate?
The canonical SMILES for ethyl (4R)-4-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-(4-methylphenyl)sulfonylbutanoate is CCOC(=O)C(C[C@@H](O)[C@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (4R)-4-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-(4-methylphenyl)sulfonylbutanoate?
The InChIKey is DQVORAQBBZBXIT-QMVNZYARSA-N. The full InChI is InChI=1S/C23H34O9S/c1-7-28-21(25)18(33(26,27)15-10-8-14(2)9-11-15)12-16(24)19-20(32-23(5,6)31-19)17-13-29-22(3,4)30-17/h8-11,16-20,24H,7,12-13H2,1-6H3/t16-,17-,18?,19-,20-/m1/s1.
What are the key properties of ethyl (4R)-4-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-(4-methylphenyl)sulfonylbutanoate?
ethyl (4R)-4-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-(4-methylphenyl)sulfonylbutanoate has a molecular weight of 486.58 g/mol, XLogP of 2.12, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-(4-methylphenyl)sulfonylbutanoate is sourced from PubChem (CID 11752109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).