tert-butyl 2-[(5S)-2-hydroxy-5-[(2S)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]propyl]oxolan-2-yl]propanoate

C21H32O6S — CID 10319499

IUPACtert-butyl 2-[(5S)-2-hydroxy-5-[(2S)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]propyl]oxolan-2-yl]propanoate
SMILESCc1ccc([S@](=O)C[C@@H](O)C[C@@H]2CCC(O)(C(C)C(=O)OC(C)(C)C)O2)cc1
InChIInChI=1S/C21H32O6S/c1-14-6-8-18(9-7-14)28(25)13-16(22)12-17-10-11-21(24,26-17)15(2)19(23)27-20(3,4)5/h6-9,15-17,22,24H,10-13H2,1-5H3/t15?,16-,17-,21?,28+/m0/s1
InChIKeyWADSZTJBJWCCJH-YOEYVWHKSA-N
MW412.55 g/mol
LogP2.70
Rot. Bonds7

About tert-butyl 2-[(5S)-2-hydroxy-5-[(2S)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]propyl]oxolan-2-yl]propanoate

tert-butyl 2-[(5S)-2-hydroxy-5-[(2S)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]propyl]oxolan-2-yl]propanoate (PubChem CID 10319499) has the molecular formula C21H32O6S and a molecular weight of 412.55 g/mol. Its IUPAC name is tert-butyl 2-[(5S)-2-hydroxy-5-[(2S)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]propyl]oxolan-2-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[(5S)-2-hydroxy-5-[(2S)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]propyl]oxolan-2-yl]propanoate
PubChem CID10319499
Molecular FormulaC21H32O6S
Molecular Weight412.55 g/mol
Exact Mass412.19
IUPAC Nametert-butyl 2-[(5S)-2-hydroxy-5-[(2S)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]propyl]oxolan-2-yl]propanoate
SMILESCc1ccc([S@](=O)C[C@@H](O)C[C@@H]2CCC(O)(C(C)C(=O)OC(C)(C)C)O2)cc1
InChIInChI=1S/C21H32O6S/c1-14-6-8-18(9-7-14)28(25)13-16(22)12-17-10-11-21(24,26-17)15(2)19(23)27-20(3,4)5/h6-9,15-17,22,24H,10-13H2,1-5H3/t15?,16-,17-,21?,28+/m0/s1
InChIKeyWADSZTJBJWCCJH-YOEYVWHKSA-N
XLogP2.70
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.55
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[(5S)-2-hydroxy-5-[(2S)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]propyl]oxolan-2-yl]propanoate with MolForge

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Related Compounds

tert-butyl (8S)-8-hydroxy-2-methyl-9-[(R)-(4-methylphenyl)sulfinyl]-3,6-dioxononanoate
CID 10341522
tert-butyl (2R,3S)-3-hydroxy-2-(phenylsulfanylmethyl)octanoate
CID 10991383
ethyl 2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-dihydroxypropyl]-4-methoxyoxolan-2-yl]acetate
CID 132528216
methyl (6S)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptanoate
CID 134855441
(2R)-2-[(2R,6R)-6-methyloxan-2-yl]-2-[(S)-(4-methylphenyl)sulfinyl]acetic acid
CID 134916899
(2S)-2-[(2R,6R)-6-methyloxan-2-yl]-2-[(S)-(4-methylphenyl)sulfinyl]acetic acid
CID 134917165
tert-butyl (2R,3R)-3-hydroxy-2-(phenylsulfanylmethyl)octanoate
CID 134918831
ethyl (6R)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptanoate
CID 134971478
tert-butyl (3S,5R)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)hexadecanoate
CID 134990495
methyl (1S,2S,4S,5S)-5-(benzenesulfonyl)-2-hydroxy-4-methylcycloheptane-1-carboxylate
CID 135002944
methyl (1S,2S,5S)-5-(benzenesulfonyl)-2-hydroxycycloheptane-1-carboxylate
CID 135010533
methyl (1S,2S,3R,5S)-5-(benzenesulfonyl)-2-hydroxy-3-methylcycloheptane-1-carboxylate
CID 135010534

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(5S)-2-hydroxy-5-[(2S)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]propyl]oxolan-2-yl]propanoate?
The IUPAC name of tert-butyl 2-[(5S)-2-hydroxy-5-[(2S)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]propyl]oxolan-2-yl]propanoate (CID 10319499) is tert-butyl 2-[(5S)-2-hydroxy-5-[(2S)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]propyl]oxolan-2-yl]propanoate.
What is the SMILES notation for tert-butyl 2-[(5S)-2-hydroxy-5-[(2S)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]propyl]oxolan-2-yl]propanoate?
The canonical SMILES for tert-butyl 2-[(5S)-2-hydroxy-5-[(2S)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]propyl]oxolan-2-yl]propanoate is Cc1ccc([S@](=O)C[C@@H](O)C[C@@H]2CCC(O)(C(C)C(=O)OC(C)(C)C)O2)cc1.
What is the InChIKey of tert-butyl 2-[(5S)-2-hydroxy-5-[(2S)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]propyl]oxolan-2-yl]propanoate?
The InChIKey is WADSZTJBJWCCJH-YOEYVWHKSA-N. The full InChI is InChI=1S/C21H32O6S/c1-14-6-8-18(9-7-14)28(25)13-16(22)12-17-10-11-21(24,26-17)15(2)19(23)27-20(3,4)5/h6-9,15-17,22,24H,10-13H2,1-5H3/t15?,16-,17-,21?,28+/m0/s1.
What are the key properties of tert-butyl 2-[(5S)-2-hydroxy-5-[(2S)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]propyl]oxolan-2-yl]propanoate?
tert-butyl 2-[(5S)-2-hydroxy-5-[(2S)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]propyl]oxolan-2-yl]propanoate has a molecular weight of 412.55 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(5S)-2-hydroxy-5-[(2S)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]propyl]oxolan-2-yl]propanoate is sourced from PubChem (CID 10319499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).