methyl (3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2R)-1-hydroxy-5-(4-methylphenyl)sulfonylpentan-2-yl]oxypropanoate

C21H32O8S — CID 11004773

IUPACmethyl (3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2R)-1-hydroxy-5-(4-methylphenyl)sulfonylpentan-2-yl]oxypropanoate
SMILESCOC(=O)C[C@@H](O[C@@H](CO)CCCS(=O)(=O)c1ccc(C)cc1)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C21H32O8S/c1-15-7-9-17(10-8-15)30(24,25)11-5-6-16(13-22)28-18(12-20(23)26-4)19-14-27-21(2,3)29-19/h7-10,16,18-19,22H,5-6,11-14H2,1-4H3/t16-,18-,19+/m1/s1
InChIKeyPSHRPFVSFJBDEA-QRQLOZEOSA-N
MW444.55 g/mol
LogP2.01
Rot. Bonds11

About methyl (3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2R)-1-hydroxy-5-(4-methylphenyl)sulfonylpentan-2-yl]oxypropanoate

methyl (3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2R)-1-hydroxy-5-(4-methylphenyl)sulfonylpentan-2-yl]oxypropanoate (PubChem CID 11004773) has the molecular formula C21H32O8S and a molecular weight of 444.55 g/mol. Its IUPAC name is methyl (3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2R)-1-hydroxy-5-(4-methylphenyl)sulfonylpentan-2-yl]oxypropanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2R)-1-hydroxy-5-(4-methylphenyl)sulfonylpentan-2-yl]oxypropanoate
PubChem CID11004773
Molecular FormulaC21H32O8S
Molecular Weight444.55 g/mol
Exact Mass444.18
IUPAC Namemethyl (3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2R)-1-hydroxy-5-(4-methylphenyl)sulfonylpentan-2-yl]oxypropanoate
SMILESCOC(=O)C[C@@H](O[C@@H](CO)CCCS(=O)(=O)c1ccc(C)cc1)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C21H32O8S/c1-15-7-9-17(10-8-15)30(24,25)11-5-6-16(13-22)28-18(12-20(23)26-4)19-14-27-21(2,3)29-19/h7-10,16,18-19,22H,5-6,11-14H2,1-4H3/t16-,18-,19+/m1/s1
InChIKeyPSHRPFVSFJBDEA-QRQLOZEOSA-N
XLogP2.01
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2R)-1-hydroxy-5-(4-methylphenyl)sulfonylpentan-2-yl]oxypropanoate with MolForge

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Related Compounds

2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfonyloxyacetic acid
CID 87094475
2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(4-methylphenyl)sulfonyloxyacetic acid
CID 87094476
methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxypropanoate
CID 12641503
methyl (3S,4R)-4-(benzenesulfonyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methylhept-5-enoate
CID 102122701
[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[4-(4-methylphenoxy)phenyl]sulfonylethyl]carbamic acid
CID 70091352
methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-4-enoate
CID 12927276
tert-butyl-[(4S)-7-(4-methylphenyl)sulfonyl-4-[(1S)-1-[(2R)-oxiran-2-yl]propoxy]heptoxy]-diphenylsilane
CID 10746273
[(3S,4S)-1,6-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(4-methylphenyl)sulfonyloxyhexan-3-yl] 4-methylbenzenesulfonate
CID 10841654
ethyl 2-[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4-methylphenyl)sulfonyl-prop-2-enylamino]methyl]prop-2-enoate
CID 24744602
[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-trimethylsilyloxymethyl]cyclohex-2-en-1-yl] 4-methylbenzenesulfonate
CID 87956964
methyl (3R)-3-(4-methylphenyl)sulfonyloxybutanoate
CID 10378536
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 2723760

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2R)-1-hydroxy-5-(4-methylphenyl)sulfonylpentan-2-yl]oxypropanoate?
The IUPAC name of methyl (3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2R)-1-hydroxy-5-(4-methylphenyl)sulfonylpentan-2-yl]oxypropanoate (CID 11004773) is methyl (3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2R)-1-hydroxy-5-(4-methylphenyl)sulfonylpentan-2-yl]oxypropanoate.
What is the SMILES notation for methyl (3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2R)-1-hydroxy-5-(4-methylphenyl)sulfonylpentan-2-yl]oxypropanoate?
The canonical SMILES for methyl (3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2R)-1-hydroxy-5-(4-methylphenyl)sulfonylpentan-2-yl]oxypropanoate is COC(=O)C[C@@H](O[C@@H](CO)CCCS(=O)(=O)c1ccc(C)cc1)[C@@H]1COC(C)(C)O1.
What is the InChIKey of methyl (3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2R)-1-hydroxy-5-(4-methylphenyl)sulfonylpentan-2-yl]oxypropanoate?
The InChIKey is PSHRPFVSFJBDEA-QRQLOZEOSA-N. The full InChI is InChI=1S/C21H32O8S/c1-15-7-9-17(10-8-15)30(24,25)11-5-6-16(13-22)28-18(12-20(23)26-4)19-14-27-21(2,3)29-19/h7-10,16,18-19,22H,5-6,11-14H2,1-4H3/t16-,18-,19+/m1/s1.
What are the key properties of methyl (3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2R)-1-hydroxy-5-(4-methylphenyl)sulfonylpentan-2-yl]oxypropanoate?
methyl (3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2R)-1-hydroxy-5-(4-methylphenyl)sulfonylpentan-2-yl]oxypropanoate has a molecular weight of 444.55 g/mol, XLogP of 2.01, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2R)-1-hydroxy-5-(4-methylphenyl)sulfonylpentan-2-yl]oxypropanoate is sourced from PubChem (CID 11004773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).