[5-acetyloxy-2-[2-(3,5-dihydroxybenzoyl)-3,5-dihydroxyphenoxy]-3-hydroxy-6-methyloxan-4-yl] benzoate

C28H26O12 — CID 163078057

IUPAC[5-acetyloxy-2-[2-(3,5-dihydroxybenzoyl)-3,5-dihydroxyphenoxy]-3-hydroxy-6-methyloxan-4-yl] benzoate
SMILESCC(=O)OC1C(C)OC(Oc2cc(O)cc(O)c2C(=O)c2cc(O)cc(O)c2)C(O)C1OC(=O)c1ccccc1
InChIInChI=1S/C28H26O12/c1-13-25(38-14(2)29)26(40-27(36)15-6-4-3-5-7-15)24(35)28(37-13)39-21-12-19(32)11-20(33)22(21)23(34)16-8-17(30)10-18(31)9-16/h3-13,24-26,28,30-33,35H,1-2H3
InChIKeyBWQKZPYFEIFOEF-UHFFFAOYSA-N
MW554.50 g/mol
LogP2.38
Rot. Bonds7

About [5-acetyloxy-2-[2-(3,5-dihydroxybenzoyl)-3,5-dihydroxyphenoxy]-3-hydroxy-6-methyloxan-4-yl] benzoate

[5-acetyloxy-2-[2-(3,5-dihydroxybenzoyl)-3,5-dihydroxyphenoxy]-3-hydroxy-6-methyloxan-4-yl] benzoate (PubChem CID 163078057) has the molecular formula C28H26O12 and a molecular weight of 554.50 g/mol. Its IUPAC name is [5-acetyloxy-2-[2-(3,5-dihydroxybenzoyl)-3,5-dihydroxyphenoxy]-3-hydroxy-6-methyloxan-4-yl] benzoate.

Molecular Properties

Compound Name[5-acetyloxy-2-[2-(3,5-dihydroxybenzoyl)-3,5-dihydroxyphenoxy]-3-hydroxy-6-methyloxan-4-yl] benzoate
PubChem CID163078057
Molecular FormulaC28H26O12
Molecular Weight554.50 g/mol
Exact Mass554.14
IUPAC Name[5-acetyloxy-2-[2-(3,5-dihydroxybenzoyl)-3,5-dihydroxyphenoxy]-3-hydroxy-6-methyloxan-4-yl] benzoate
SMILESCC(=O)OC1C(C)OC(Oc2cc(O)cc(O)c2C(=O)c2cc(O)cc(O)c2)C(O)C1OC(=O)c1ccccc1
InChIInChI=1S/C28H26O12/c1-13-25(38-14(2)29)26(40-27(36)15-6-4-3-5-7-15)24(35)28(37-13)39-21-12-19(32)11-20(33)22(21)23(34)16-8-17(30)10-18(31)9-16/h3-13,24-26,28,30-33,35H,1-2H3
InChIKeyBWQKZPYFEIFOEF-UHFFFAOYSA-N
XLogP2.38
TPSA189.28 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.50
LogP ≤ 52.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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Related Compounds

[(2S,3S,4S,5R,6R)-4-acetyloxy-5-hydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] benzoate
CID 11163924
[2,4-dihydroxy-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-(4-hydroxyphenyl)methanone
CID 42636397
[2,4-dihydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-(4-hydroxyphenyl)methanone
CID 101458723
[(3R,6R)-4-benzoyloxy-5-hydroxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate
CID 135011829
[2-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-(4-hydroxyphenyl)methanone
CID 71473138
[2,4-dihydroxy-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-phenylmethanone
CID 162864270
[(2R,3R,4R,5R)-5-hydroxy-4,6-dimethoxy-2-methyloxan-3-yl] benzoate
CID 90733284
(5-hydroxy-4,6-dimethoxy-2-methyloxan-3-yl) benzoate
CID 58784411
[(2S,3R,4S,5R,6S)-2,3-dibenzoyloxy-5-hydroxy-6-methyloxan-4-yl] benzoate
CID 95162898
[(2S,3R,4S,5R,6R)-2,3-dibenzoyloxy-5-hydroxy-6-methyloxan-4-yl] benzoate
CID 95162897
(2,3-dibenzoyloxy-5-hydroxy-6-methyloxan-4-yl) benzoate
CID 3660163
(4,5,6-tribenzoyloxy-2-methyloxan-3-yl) benzoate
CID 4091950

Frequently Asked Questions

What is the IUPAC name of [5-acetyloxy-2-[2-(3,5-dihydroxybenzoyl)-3,5-dihydroxyphenoxy]-3-hydroxy-6-methyloxan-4-yl] benzoate?
The IUPAC name of [5-acetyloxy-2-[2-(3,5-dihydroxybenzoyl)-3,5-dihydroxyphenoxy]-3-hydroxy-6-methyloxan-4-yl] benzoate (CID 163078057) is [5-acetyloxy-2-[2-(3,5-dihydroxybenzoyl)-3,5-dihydroxyphenoxy]-3-hydroxy-6-methyloxan-4-yl] benzoate.
What is the SMILES notation for [5-acetyloxy-2-[2-(3,5-dihydroxybenzoyl)-3,5-dihydroxyphenoxy]-3-hydroxy-6-methyloxan-4-yl] benzoate?
The canonical SMILES for [5-acetyloxy-2-[2-(3,5-dihydroxybenzoyl)-3,5-dihydroxyphenoxy]-3-hydroxy-6-methyloxan-4-yl] benzoate is CC(=O)OC1C(C)OC(Oc2cc(O)cc(O)c2C(=O)c2cc(O)cc(O)c2)C(O)C1OC(=O)c1ccccc1.
What is the InChIKey of [5-acetyloxy-2-[2-(3,5-dihydroxybenzoyl)-3,5-dihydroxyphenoxy]-3-hydroxy-6-methyloxan-4-yl] benzoate?
The InChIKey is BWQKZPYFEIFOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O12/c1-13-25(38-14(2)29)26(40-27(36)15-6-4-3-5-7-15)24(35)28(37-13)39-21-12-19(32)11-20(33)22(21)23(34)16-8-17(30)10-18(31)9-16/h3-13,24-26,28,30-33,35H,1-2H3.
What are the key properties of [5-acetyloxy-2-[2-(3,5-dihydroxybenzoyl)-3,5-dihydroxyphenoxy]-3-hydroxy-6-methyloxan-4-yl] benzoate?
[5-acetyloxy-2-[2-(3,5-dihydroxybenzoyl)-3,5-dihydroxyphenoxy]-3-hydroxy-6-methyloxan-4-yl] benzoate has a molecular weight of 554.50 g/mol, XLogP of 2.38, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetyloxy-2-[2-(3,5-dihydroxybenzoyl)-3,5-dihydroxyphenoxy]-3-hydroxy-6-methyloxan-4-yl] benzoate is sourced from PubChem (CID 163078057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).