[6-(3-chloro-6-hydroxy-4-methoxy-2-propylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate

C18H25ClO9 — CID 162874365

IUPAC[6-(3-chloro-6-hydroxy-4-methoxy-2-propylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate
SMILESCCCc1c(Cl)c(OC)cc(O)c1OC1OC(COC(C)=O)C(O)C(O)C1O
InChIInChI=1S/C18H25ClO9/c1-4-5-9-13(19)11(25-3)6-10(21)17(9)28-18-16(24)15(23)14(22)12(27-18)7-26-8(2)20/h6,12,14-16,18,21-24H,4-5,7H2,1-3H3
InChIKeyNTEZYMKIQJSWPQ-UHFFFAOYSA-N
MW420.84 g/mol
LogP0.76
Rot. Bonds7

About [6-(3-chloro-6-hydroxy-4-methoxy-2-propylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate

[6-(3-chloro-6-hydroxy-4-methoxy-2-propylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate (PubChem CID 162874365) has the molecular formula C18H25ClO9 and a molecular weight of 420.84 g/mol. Its IUPAC name is [6-(3-chloro-6-hydroxy-4-methoxy-2-propylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[6-(3-chloro-6-hydroxy-4-methoxy-2-propylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate
PubChem CID162874365
Molecular FormulaC18H25ClO9
Molecular Weight420.84 g/mol
Exact Mass420.12
IUPAC Name[6-(3-chloro-6-hydroxy-4-methoxy-2-propylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate
SMILESCCCc1c(Cl)c(OC)cc(O)c1OC1OC(COC(C)=O)C(O)C(O)C1O
InChIInChI=1S/C18H25ClO9/c1-4-5-9-13(19)11(25-3)6-10(21)17(9)28-18-16(24)15(23)14(22)12(27-18)7-26-8(2)20/h6,12,14-16,18,21-24H,4-5,7H2,1-3H3
InChIKeyNTEZYMKIQJSWPQ-UHFFFAOYSA-N
XLogP0.76
TPSA134.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.84
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

[6-(2,4-dihydroxy-6-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
CID 162866214
[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 162894936
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl acetate
CID 5315513
[(3S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 70987499
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 54180904
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S)-8-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl acetate
CID 102497697
[(2R,3R,4S,5R)-6-[[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 163166742
[6-[[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 163166740
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxyoxan-2-yl]methyl acetate
CID 162933347
[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2S)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl acetate
CID 162992450
[(2R,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-4-oxochromen-5-yl]oxyoxan-2-yl]methyl acetate
CID 163188145
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate
CID 11209634

Frequently Asked Questions

What is the IUPAC name of [6-(3-chloro-6-hydroxy-4-methoxy-2-propylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
The IUPAC name of [6-(3-chloro-6-hydroxy-4-methoxy-2-propylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate (CID 162874365) is [6-(3-chloro-6-hydroxy-4-methoxy-2-propylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [6-(3-chloro-6-hydroxy-4-methoxy-2-propylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
The canonical SMILES for [6-(3-chloro-6-hydroxy-4-methoxy-2-propylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate is CCCc1c(Cl)c(OC)cc(O)c1OC1OC(COC(C)=O)C(O)C(O)C1O.
What is the InChIKey of [6-(3-chloro-6-hydroxy-4-methoxy-2-propylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
The InChIKey is NTEZYMKIQJSWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClO9/c1-4-5-9-13(19)11(25-3)6-10(21)17(9)28-18-16(24)15(23)14(22)12(27-18)7-26-8(2)20/h6,12,14-16,18,21-24H,4-5,7H2,1-3H3.
What are the key properties of [6-(3-chloro-6-hydroxy-4-methoxy-2-propylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
[6-(3-chloro-6-hydroxy-4-methoxy-2-propylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate has a molecular weight of 420.84 g/mol, XLogP of 0.76, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-chloro-6-hydroxy-4-methoxy-2-propylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 162874365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).