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

C18H25IO8 — CID 142405669

IUPAC1-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylphenyl]ethanone
SMILESCOc1c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]2O)c(I)c(C)c(C(C)=O)c1OC
InChIInChI=1S/C18H25IO8/c1-7-10(8(2)20)14(23-4)17(25-6)15(11(7)19)27-18-13(22)16(24-5)12(21)9(3)26-18/h9,12-13,16,18,21-22H,1-6H3/t9-,12-,13+,16+,18-/m0/s1
InChIKeyQJAMZVGMKOAISR-BVODFQLXSA-N
MW496.29 g/mol
LogP1.68
Rot. Bonds6

About 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

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 (PubChem CID 142405669) has the molecular formula C18H25IO8 and a molecular weight of 496.29 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylphenyl]ethanone
PubChem CID142405669
Molecular FormulaC18H25IO8
Molecular Weight496.29 g/mol
Exact Mass496.06
IUPAC Name1-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylphenyl]ethanone
SMILESCOc1c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]2O)c(I)c(C)c(C(C)=O)c1OC
InChIInChI=1S/C18H25IO8/c1-7-10(8(2)20)14(23-4)17(25-6)15(11(7)19)27-18-13(22)16(24-5)12(21)9(3)26-18/h9,12-13,16,18,21-22H,1-6H3/t9-,12-,13+,16+,18-/m0/s1
InChIKeyQJAMZVGMKOAISR-BVODFQLXSA-N
XLogP1.68
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.29
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

S-(methylaminooxy) 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate
CID 134511145
methyl 4-[(3R,4R,5S,6S)-3,5-diacetyloxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoate
CID 134937438
S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-6-[4-[(2S,3S,4S,5R,6S)-6-[4-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-methoxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl]sulfanylcarbonyl-2-iodo-5,6-dimethoxy-3-methylphenoxy]-5-hydroxy-4-methoxy-2-methyloxan-3-yl]oxybutoxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate
CID 10486776
4-[(2S,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2,3-dimethoxy-5,6-dimethylbenzaldehyde;ethane;3-methylsulfanyloxan-4-ol
CID 176994860
(2R,5S)-4-methoxy-2,6-dimethyloxane-3,5-diol
CID 157162950
S-[(2R,3S,4S,6S)-6-[[(2R,4S,5R,6R)-6-[[(2S,5Z,9R,11R,13Z)-9,11-dihydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate
CID 10307447
(2R,3R,4S,5R,6S)-4,5,6-trimethoxy-2-methyloxan-3-ol
CID 13122553
S-methyl 4-methoxy-3,5-dimethyl-2-propan-2-yl-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxybenzenecarbothioate
CID 162921296
[(3S,4R,5S,6S)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-yl] acetate
CID 21307891
[(2R,3R,4R,5R,6S)-2,5-dihydroxy-4-methoxy-6-methyloxan-3-yl] acetate
CID 91857368
[(2S,3S,4S,5R,6R)-4-acetyloxy-5-hydroxy-6-methoxy-2-methyloxan-3-yl] acetate
CID 15043215
(3S,4R)-3,5-dihydroxy-4-methoxy-6-methyloxane-2-carboxylic acid
CID 122579172

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]2O)c(I)c(C)c(C(C)=O)c1OC.
What is the InChIKey of 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?
The InChIKey is QJAMZVGMKOAISR-BVODFQLXSA-N. The full InChI is InChI=1S/C18H25IO8/c1-7-10(8(2)20)14(23-4)17(25-6)15(11(7)19)27-18-13(22)16(24-5)12(21)9(3)26-18/h9,12-13,16,18,21-22H,1-6H3/t9-,12-,13+,16+,18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 496.29 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142405669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).