phenyl (2R)-5-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-2-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanylmethyl)-5-methyl-4-oxohexanoate

C28H38O11S2 — CID 159274131

IUPACphenyl (2R)-5-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-2-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanylmethyl)-5-methyl-4-oxohexanoate
SMILESCC(C)(C)C(=O)OCOC(=O)SC[C@H](CC(=O)C(C)(C)SC(=O)OCOC(=O)C(C)(C)C)C(=O)Oc1ccccc1
InChIInChI=1S/C28H38O11S2/c1-26(2,3)22(31)35-16-37-24(33)40-15-18(21(30)39-19-12-10-9-11-13-19)14-20(29)28(7,8)41-25(34)38-17-36-23(32)27(4,5)6/h9-13,18H,14-17H2,1-8H3/t18-/m0/s1
InChIKeyKZHDLWCMSQPPCK-SFHVURJKSA-N
MW614.74 g/mol
LogP5.78
Rot. Bonds12

About phenyl (2R)-5-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-2-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanylmethyl)-5-methyl-4-oxohexanoate

phenyl (2R)-5-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-2-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanylmethyl)-5-methyl-4-oxohexanoate (PubChem CID 159274131) has the molecular formula C28H38O11S2 and a molecular weight of 614.74 g/mol. Its IUPAC name is phenyl (2R)-5-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-2-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanylmethyl)-5-methyl-4-oxohexanoate.

Molecular Properties

Compound Namephenyl (2R)-5-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-2-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanylmethyl)-5-methyl-4-oxohexanoate
PubChem CID159274131
Molecular FormulaC28H38O11S2
Molecular Weight614.74 g/mol
Exact Mass614.19
IUPAC Namephenyl (2R)-5-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-2-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanylmethyl)-5-methyl-4-oxohexanoate
SMILESCC(C)(C)C(=O)OCOC(=O)SC[C@H](CC(=O)C(C)(C)SC(=O)OCOC(=O)C(C)(C)C)C(=O)Oc1ccccc1
InChIInChI=1S/C28H38O11S2/c1-26(2,3)22(31)35-16-37-24(33)40-15-18(21(30)39-19-12-10-9-11-13-19)14-20(29)28(7,8)41-25(34)38-17-36-23(32)27(4,5)6/h9-13,18H,14-17H2,1-8H3/t18-/m0/s1
InChIKeyKZHDLWCMSQPPCK-SFHVURJKSA-N
XLogP5.78
TPSA148.57 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500614.74
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

phenyl (2R)-5-methyl-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanylmethyl]-4-oxohexanoate
CID 158369844
propan-2-yl (2R)-5-methyl-4-oxo-5-(propanoyloxymethoxycarbonylsulfanyl)-2-(propanoyloxymethoxycarbonylsulfanylmethyl)hexanoate
CID 160634838
phenyl (2S)-2-amino-3-methyl-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)butanoate
CID 142436648
[(2R)-3-cyclohexyloxy-2-[[2-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-2-methylpropanoyl]amino]-3-oxopropyl]sulfanylcarbonyloxymethyl 2,2-dimethylpropanoate
CID 134483199
carbonochloridic acid;phenyl 2,2-dimethylpropanoate
CID 174754992
methyl (2R)-5-methyl-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanylmethyl]-4-oxohexanoate
CID 159299838
ethyl (2R)-5-methyl-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanylmethyl]-4-oxohexanoate
CID 159299839
[(2R)-3-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-1-methoxy-1-oxopropan-2-yl]carbamoyloxymethyl 2,2-dimethylpropanoate
CID 142436146
(2R)-2-[[2-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-2-methylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 134483035
2-amino-3-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-3-methylbutanoic acid
CID 142436448
methyl (2R)-5-(acetyloxymethoxycarbonylsulfanyl)-5-methyl-4-oxo-2-(sulfanylmethyl)hexanoate
CID 158382344
phenyl 2-ethyloctanoate
CID 54211656

Frequently Asked Questions

What is the IUPAC name of phenyl (2R)-5-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-2-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanylmethyl)-5-methyl-4-oxohexanoate?
The IUPAC name of phenyl (2R)-5-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-2-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanylmethyl)-5-methyl-4-oxohexanoate (CID 159274131) is phenyl (2R)-5-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-2-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanylmethyl)-5-methyl-4-oxohexanoate.
What is the SMILES notation for phenyl (2R)-5-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-2-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanylmethyl)-5-methyl-4-oxohexanoate?
The canonical SMILES for phenyl (2R)-5-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-2-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanylmethyl)-5-methyl-4-oxohexanoate is CC(C)(C)C(=O)OCOC(=O)SC[C@H](CC(=O)C(C)(C)SC(=O)OCOC(=O)C(C)(C)C)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl (2R)-5-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-2-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanylmethyl)-5-methyl-4-oxohexanoate?
The InChIKey is KZHDLWCMSQPPCK-SFHVURJKSA-N. The full InChI is InChI=1S/C28H38O11S2/c1-26(2,3)22(31)35-16-37-24(33)40-15-18(21(30)39-19-12-10-9-11-13-19)14-20(29)28(7,8)41-25(34)38-17-36-23(32)27(4,5)6/h9-13,18H,14-17H2,1-8H3/t18-/m0/s1.
What are the key properties of phenyl (2R)-5-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-2-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanylmethyl)-5-methyl-4-oxohexanoate?
phenyl (2R)-5-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-2-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanylmethyl)-5-methyl-4-oxohexanoate has a molecular weight of 614.74 g/mol, XLogP of 5.78, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (2R)-5-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-2-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanylmethyl)-5-methyl-4-oxohexanoate is sourced from PubChem (CID 159274131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).