S-methyl 4-methoxy-3,5-dimethyl-2-propan-2-yl-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxybenzenecarbothioate

C20H30O7S — CID 162921296

IUPACS-methyl 4-methoxy-3,5-dimethyl-2-propan-2-yl-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxybenzenecarbothioate
SMILESCOc1c(C)c(OC2OC(C)C(O)C(O)C2O)c(C(=O)SC)c(C(C)C)c1C
InChIInChI=1S/C20H30O7S/c1-8(2)12-9(3)17(25-6)10(4)18(13(12)19(24)28-7)27-20-16(23)15(22)14(21)11(5)26-20/h8,11,14-16,20-23H,1-7H3
InChIKeyCMVHZNYTKJFYLM-UHFFFAOYSA-N
MW414.52 g/mol
LogP2.14
Rot. Bonds5

About S-methyl 4-methoxy-3,5-dimethyl-2-propan-2-yl-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxybenzenecarbothioate

S-methyl 4-methoxy-3,5-dimethyl-2-propan-2-yl-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxybenzenecarbothioate (PubChem CID 162921296) has the molecular formula C20H30O7S and a molecular weight of 414.52 g/mol. Its IUPAC name is S-methyl 4-methoxy-3,5-dimethyl-2-propan-2-yl-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxybenzenecarbothioate.

Molecular Properties

Compound NameS-methyl 4-methoxy-3,5-dimethyl-2-propan-2-yl-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxybenzenecarbothioate
PubChem CID162921296
Molecular FormulaC20H30O7S
Molecular Weight414.52 g/mol
Exact Mass414.17
IUPAC NameS-methyl 4-methoxy-3,5-dimethyl-2-propan-2-yl-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxybenzenecarbothioate
SMILESCOc1c(C)c(OC2OC(C)C(O)C(O)C2O)c(C(=O)SC)c(C(C)C)c1C
InChIInChI=1S/C20H30O7S/c1-8(2)12-9(3)17(25-6)10(4)18(13(12)19(24)28-7)27-20-16(23)15(22)14(21)11(5)26-20/h8,11,14-16,20-23H,1-7H3
InChIKeyCMVHZNYTKJFYLM-UHFFFAOYSA-N
XLogP2.14
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

1-[2,4-dihydroxy-3,5-dimethyl-6-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyphenyl]-2-methylbutan-1-one
CID 163037129
1-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylphenyl]ethanone
CID 142405669
S-(methylaminooxy) 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate
CID 134511145
(3R,4S,5R,6R)-2-(4-aminophenoxy)-6-methyloxane-3,4,5-triol
CID 22887138
(2S,4S,5R)-2-(4-aminophenoxy)-6-methyloxane-3,4,5-triol
CID 90397338
(2R,3R,5S)-2-methoxy-6-methyloxane-3,4,5-triol
CID 155602482
(2S,3R,4R,5S,6R)-2-methoxy-6-methyloxane-3,4,5-triol
CID 12904923
(2R,5R)-2-methoxy-6-methyloxane-3,4,5-triol
CID 59892948
3-(hydroxymethyl)-5-methoxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybenzoic acid
CID 134194786
(2R,3S,4S,5S)-2-methyl-6-propan-2-yloxyoxane-3,4,5-triol
CID 171600108
6-hydroxy-5-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 74819319
1-[2-hydroxy-3,5-dimethyl-4,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-3-methylbutan-1-one
CID 163026923

Frequently Asked Questions

What is the IUPAC name of S-methyl 4-methoxy-3,5-dimethyl-2-propan-2-yl-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxybenzenecarbothioate?
The IUPAC name of S-methyl 4-methoxy-3,5-dimethyl-2-propan-2-yl-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxybenzenecarbothioate (CID 162921296) is S-methyl 4-methoxy-3,5-dimethyl-2-propan-2-yl-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxybenzenecarbothioate.
What is the SMILES notation for S-methyl 4-methoxy-3,5-dimethyl-2-propan-2-yl-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxybenzenecarbothioate?
The canonical SMILES for S-methyl 4-methoxy-3,5-dimethyl-2-propan-2-yl-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxybenzenecarbothioate is COc1c(C)c(OC2OC(C)C(O)C(O)C2O)c(C(=O)SC)c(C(C)C)c1C.
What is the InChIKey of S-methyl 4-methoxy-3,5-dimethyl-2-propan-2-yl-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxybenzenecarbothioate?
The InChIKey is CMVHZNYTKJFYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O7S/c1-8(2)12-9(3)17(25-6)10(4)18(13(12)19(24)28-7)27-20-16(23)15(22)14(21)11(5)26-20/h8,11,14-16,20-23H,1-7H3.
What are the key properties of S-methyl 4-methoxy-3,5-dimethyl-2-propan-2-yl-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxybenzenecarbothioate?
S-methyl 4-methoxy-3,5-dimethyl-2-propan-2-yl-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxybenzenecarbothioate has a molecular weight of 414.52 g/mol, XLogP of 2.14, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 4-methoxy-3,5-dimethyl-2-propan-2-yl-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxybenzenecarbothioate is sourced from PubChem (CID 162921296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).