tert-butyl (8S)-8-hydroxy-2-methyl-9-[(R)-(4-methylphenyl)sulfinyl]-3,6-dioxononanoate

C21H30O6S — CID 10341522

IUPACtert-butyl (8S)-8-hydroxy-2-methyl-9-[(R)-(4-methylphenyl)sulfinyl]-3,6-dioxononanoate
SMILESCc1ccc([S@](=O)C[C@@H](O)CC(=O)CCC(=O)C(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H30O6S/c1-14-6-9-18(10-7-14)28(26)13-17(23)12-16(22)8-11-19(24)15(2)20(25)27-21(3,4)5/h6-7,9-10,15,17,23H,8,11-13H2,1-5H3/t15?,17-,28+/m0/s1
InChIKeyPRPOVMLMVCQFNF-UDWKOXRGSA-N
MW410.53 g/mol
LogP2.75
Rot. Bonds10

About tert-butyl (8S)-8-hydroxy-2-methyl-9-[(R)-(4-methylphenyl)sulfinyl]-3,6-dioxononanoate

tert-butyl (8S)-8-hydroxy-2-methyl-9-[(R)-(4-methylphenyl)sulfinyl]-3,6-dioxononanoate (PubChem CID 10341522) has the molecular formula C21H30O6S and a molecular weight of 410.53 g/mol. Its IUPAC name is tert-butyl (8S)-8-hydroxy-2-methyl-9-[(R)-(4-methylphenyl)sulfinyl]-3,6-dioxononanoate.

Molecular Properties

Compound Nametert-butyl (8S)-8-hydroxy-2-methyl-9-[(R)-(4-methylphenyl)sulfinyl]-3,6-dioxononanoate
PubChem CID10341522
Molecular FormulaC21H30O6S
Molecular Weight410.53 g/mol
Exact Mass410.18
IUPAC Nametert-butyl (8S)-8-hydroxy-2-methyl-9-[(R)-(4-methylphenyl)sulfinyl]-3,6-dioxononanoate
SMILESCc1ccc([S@](=O)C[C@@H](O)CC(=O)CCC(=O)C(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H30O6S/c1-14-6-9-18(10-7-14)28(26)13-17(23)12-16(22)8-11-19(24)15(2)20(25)27-21(3,4)5/h6-7,9-10,15,17,23H,8,11-13H2,1-5H3/t15?,17-,28+/m0/s1
InChIKeyPRPOVMLMVCQFNF-UDWKOXRGSA-N
XLogP2.75
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.53
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Methyl 7-hydroxy-9-methyl-13-(phenylthio)-8-propionyl-10-tridecenoate
CID 5469500
Ethyl 8-acetyl-12-hydroxy-13-(4-fluorophenylthio)tridecanoate
CID 22759229
2-[4-(2-Acetyloxyethylsulfanyl)-3-fluorobenzoyl]butanoic acid
CID 70277333
Tert-butyl 6-hydroxy-7-[4-(trifluoromethyl)phenyl]sulfonylheptanoate
CID 156213025
Ethyl 2-[(4-methylphenyl)sulfonyl]octanoate
CID 14567856
tert-butyl 2-[(5S)-2-hydroxy-5-[(2S)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]propyl]oxolan-2-yl]propanoate
CID 10319499
tert-butyl (2S,3R)-3-(benzenesulfonyl)-2-[(S)-hydroxy(phenyl)methyl]butanoate
CID 10524449
ethyl (2S,3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methyl-5-phenylpentanoate
CID 10763423
tert-butyl (2R,3S)-3-hydroxy-2-(phenylsulfanylmethyl)octanoate
CID 10991383
ethyl 7-[(R)-(4-methylphenyl)sulfinyl]-6-oxoheptanoate
CID 11335894
ethyl (1S,6R)-3-[(4-methylphenyl)sulfonylmethyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 101455151
diethyl 2-(5-hydroxy-5-methyl-2-oxohexyl)-2-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]propanedioate
CID 102080365

Frequently Asked Questions

What is the IUPAC name of tert-butyl (8S)-8-hydroxy-2-methyl-9-[(R)-(4-methylphenyl)sulfinyl]-3,6-dioxononanoate?
The IUPAC name of tert-butyl (8S)-8-hydroxy-2-methyl-9-[(R)-(4-methylphenyl)sulfinyl]-3,6-dioxononanoate (CID 10341522) is tert-butyl (8S)-8-hydroxy-2-methyl-9-[(R)-(4-methylphenyl)sulfinyl]-3,6-dioxononanoate.
What is the SMILES notation for tert-butyl (8S)-8-hydroxy-2-methyl-9-[(R)-(4-methylphenyl)sulfinyl]-3,6-dioxononanoate?
The canonical SMILES for tert-butyl (8S)-8-hydroxy-2-methyl-9-[(R)-(4-methylphenyl)sulfinyl]-3,6-dioxononanoate is Cc1ccc([S@](=O)C[C@@H](O)CC(=O)CCC(=O)C(C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (8S)-8-hydroxy-2-methyl-9-[(R)-(4-methylphenyl)sulfinyl]-3,6-dioxononanoate?
The InChIKey is PRPOVMLMVCQFNF-UDWKOXRGSA-N. The full InChI is InChI=1S/C21H30O6S/c1-14-6-9-18(10-7-14)28(26)13-17(23)12-16(22)8-11-19(24)15(2)20(25)27-21(3,4)5/h6-7,9-10,15,17,23H,8,11-13H2,1-5H3/t15?,17-,28+/m0/s1.
What are the key properties of tert-butyl (8S)-8-hydroxy-2-methyl-9-[(R)-(4-methylphenyl)sulfinyl]-3,6-dioxononanoate?
tert-butyl (8S)-8-hydroxy-2-methyl-9-[(R)-(4-methylphenyl)sulfinyl]-3,6-dioxononanoate has a molecular weight of 410.53 g/mol, XLogP of 2.75, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (8S)-8-hydroxy-2-methyl-9-[(R)-(4-methylphenyl)sulfinyl]-3,6-dioxononanoate is sourced from PubChem (CID 10341522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).