S-(methylaminooxy) 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate

C18H26INO9S — CID 134511145

IUPACS-(methylaminooxy) 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate
SMILESCNOSC(=O)c1c(C)c(I)c(OC2OC(C)C(O)C(OC)C2O)c(OC)c1OC
InChIInChI=1S/C18H26INO9S/c1-7-9(17(23)30-29-20-3)13(24-4)16(26-6)14(10(7)19)28-18-12(22)15(25-5)11(21)8(2)27-18/h8,11-12,15,18,20-22H,1-6H3
InChIKeyRVJUTJAGZRTODY-UHFFFAOYSA-N
MW559.38 g/mol
LogP1.42
Rot. Bonds8

About S-(methylaminooxy) 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate

S-(methylaminooxy) 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate (PubChem CID 134511145) has the molecular formula C18H26INO9S and a molecular weight of 559.38 g/mol. Its IUPAC name is S-(methylaminooxy) 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate.

Molecular Properties

Compound NameS-(methylaminooxy) 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate
PubChem CID134511145
Molecular FormulaC18H26INO9S
Molecular Weight559.38 g/mol
Exact Mass559.04
IUPAC NameS-(methylaminooxy) 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate
SMILESCNOSC(=O)c1c(C)c(I)c(OC2OC(C)C(O)C(OC)C2O)c(OC)c1OC
InChIInChI=1S/C18H26INO9S/c1-7-9(17(23)30-29-20-3)13(24-4)16(26-6)14(10(7)19)28-18-12(22)15(25-5)11(21)8(2)27-18/h8,11-12,15,18,20-22H,1-6H3
InChIKeyRVJUTJAGZRTODY-UHFFFAOYSA-N
XLogP1.42
TPSA124.94 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.38
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-(methylaminooxy) 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?
The IUPAC name of S-(methylaminooxy) 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate (CID 134511145) is S-(methylaminooxy) 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate.
What is the SMILES notation for S-(methylaminooxy) 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?
The canonical SMILES for S-(methylaminooxy) 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate is CNOSC(=O)c1c(C)c(I)c(OC2OC(C)C(O)C(OC)C2O)c(OC)c1OC.
What is the InChIKey of S-(methylaminooxy) 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?
The InChIKey is RVJUTJAGZRTODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26INO9S/c1-7-9(17(23)30-29-20-3)13(24-4)16(26-6)14(10(7)19)28-18-12(22)15(25-5)11(21)8(2)27-18/h8,11-12,15,18,20-22H,1-6H3.
What are the key properties of S-(methylaminooxy) 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?
S-(methylaminooxy) 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate has a molecular weight of 559.38 g/mol, XLogP of 1.42, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for S-(methylaminooxy) 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate is sourced from PubChem (CID 134511145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).