[4,5-dihydroxy-6-(4-methoxy-3-methylphenyl)-2-methyloxan-3-yl] acetate

C16H22O6 — CID 123390059

IUPAC[4,5-dihydroxy-6-(4-methoxy-3-methylphenyl)-2-methyloxan-3-yl] acetate
SMILESCOc1ccc(C2OC(C)C(OC(C)=O)C(O)C2O)cc1C
InChIInChI=1S/C16H22O6/c1-8-7-11(5-6-12(8)20-4)16-14(19)13(18)15(9(2)21-16)22-10(3)17/h5-7,9,13-16,18-19H,1-4H3
InChIKeyIPHHUVPSXNITQB-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.12
Rot. Bonds3

About [4,5-dihydroxy-6-(4-methoxy-3-methylphenyl)-2-methyloxan-3-yl] acetate

[4,5-dihydroxy-6-(4-methoxy-3-methylphenyl)-2-methyloxan-3-yl] acetate (PubChem CID 123390059) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is [4,5-dihydroxy-6-(4-methoxy-3-methylphenyl)-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[4,5-dihydroxy-6-(4-methoxy-3-methylphenyl)-2-methyloxan-3-yl] acetate
PubChem CID123390059
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Name[4,5-dihydroxy-6-(4-methoxy-3-methylphenyl)-2-methyloxan-3-yl] acetate
SMILESCOc1ccc(C2OC(C)C(OC(C)=O)C(O)C2O)cc1C
InChIInChI=1S/C16H22O6/c1-8-7-11(5-6-12(8)20-4)16-14(19)13(18)15(9(2)21-16)22-10(3)17/h5-7,9,13-16,18-19H,1-4H3
InChIKeyIPHHUVPSXNITQB-UHFFFAOYSA-N
XLogP1.12
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S,3S,4S,5R)-4-acetyloxy-5,6-dihydroxy-2-methyloxan-3-yl] acetate
CID 141213702
[(3S,4S,6S)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 91104690
[(2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 71486314
[(2S,3S,4R,5R)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 10979133
[(3S,6R)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 129095023
[(3S,4S)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 71121686
(5-acetyloxy-4,6-dihydroxy-2-methyloxan-3-yl) 3-(4-methoxyphenyl)prop-2-enoate
CID 162924401
CID 89271962
CID 89271962
(3-acetyloxy-4,5-dihydroxy-6-phenyloxan-2-yl)methyl acetate
CID 123856643
2-(4-ethoxy-3-methylphenyl)-3-methyloxirane
CID 116863457
[(2R,3R,4R,5R,6S)-2,5-dihydroxy-4-methoxy-6-methyloxan-3-yl] acetate
CID 91857368
4-hydroxy-6-(4-methoxy-3-methylphenyl)piperidine-3-carboxylic acid
CID 82667166

Frequently Asked Questions

What is the IUPAC name of [4,5-dihydroxy-6-(4-methoxy-3-methylphenyl)-2-methyloxan-3-yl] acetate?
The IUPAC name of [4,5-dihydroxy-6-(4-methoxy-3-methylphenyl)-2-methyloxan-3-yl] acetate (CID 123390059) is [4,5-dihydroxy-6-(4-methoxy-3-methylphenyl)-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [4,5-dihydroxy-6-(4-methoxy-3-methylphenyl)-2-methyloxan-3-yl] acetate?
The canonical SMILES for [4,5-dihydroxy-6-(4-methoxy-3-methylphenyl)-2-methyloxan-3-yl] acetate is COc1ccc(C2OC(C)C(OC(C)=O)C(O)C2O)cc1C.
What is the InChIKey of [4,5-dihydroxy-6-(4-methoxy-3-methylphenyl)-2-methyloxan-3-yl] acetate?
The InChIKey is IPHHUVPSXNITQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O6/c1-8-7-11(5-6-12(8)20-4)16-14(19)13(18)15(9(2)21-16)22-10(3)17/h5-7,9,13-16,18-19H,1-4H3.
What are the key properties of [4,5-dihydroxy-6-(4-methoxy-3-methylphenyl)-2-methyloxan-3-yl] acetate?
[4,5-dihydroxy-6-(4-methoxy-3-methylphenyl)-2-methyloxan-3-yl] acetate has a molecular weight of 310.35 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dihydroxy-6-(4-methoxy-3-methylphenyl)-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 123390059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).