[5-[5-acetyloxy-1,9-dihydroxy-10a-(hydroxymethyl)-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-8,9-dihydroxy-4a-(hydroxymethyl)-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4-yl] acetate

C34H34O14 — CID 163110033

IUPAC[5-[5-acetyloxy-1,9-dihydroxy-10a-(hydroxymethyl)-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-8,9-dihydroxy-4a-(hydroxymethyl)-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4-yl] acetate
SMILESCC(=O)OC1C(C)CC(=O)C2=C(O)c3c(O)ccc(-c4ccc(O)c5c4OC4(CO)C(=C5O)C(=O)CC(C)C4OC(C)=O)c3OC21CO
InChIInChI=1S/C34H34O14/c1-13-9-21(41)25-27(43)23-19(39)7-5-17(29(23)47-33(25,11-35)31(13)45-15(3)37)18-6-8-20(40)24-28(44)26-22(42)10-14(2)32(46-16(4)38)34(26,12-36)48-30(18)24/h5-8,13-14,31-32,35-36,39-40,43-44H,9-12H2,1-4H3
InChIKeyBGBOXFZLOOJOMJ-UHFFFAOYSA-N
MW666.63 g/mol
LogP2.63
Rot. Bonds5

About [5-[5-acetyloxy-1,9-dihydroxy-10a-(hydroxymethyl)-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-8,9-dihydroxy-4a-(hydroxymethyl)-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4-yl] acetate

[5-[5-acetyloxy-1,9-dihydroxy-10a-(hydroxymethyl)-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-8,9-dihydroxy-4a-(hydroxymethyl)-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4-yl] acetate (PubChem CID 163110033) has the molecular formula C34H34O14 and a molecular weight of 666.63 g/mol. Its IUPAC name is [5-[5-acetyloxy-1,9-dihydroxy-10a-(hydroxymethyl)-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-8,9-dihydroxy-4a-(hydroxymethyl)-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4-yl] acetate.

Molecular Properties

Compound Name[5-[5-acetyloxy-1,9-dihydroxy-10a-(hydroxymethyl)-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-8,9-dihydroxy-4a-(hydroxymethyl)-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4-yl] acetate
PubChem CID163110033
Molecular FormulaC34H34O14
Molecular Weight666.63 g/mol
Exact Mass666.19
IUPAC Name[5-[5-acetyloxy-1,9-dihydroxy-10a-(hydroxymethyl)-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-8,9-dihydroxy-4a-(hydroxymethyl)-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4-yl] acetate
SMILESCC(=O)OC1C(C)CC(=O)C2=C(O)c3c(O)ccc(-c4ccc(O)c5c4OC4(CO)C(=C5O)C(=O)CC(C)C4OC(C)=O)c3OC21CO
InChIInChI=1S/C34H34O14/c1-13-9-21(41)25-27(43)23-19(39)7-5-17(29(23)47-33(25,11-35)31(13)45-15(3)37)18-6-8-20(40)24-28(44)26-22(42)10-14(2)32(46-16(4)38)34(26,12-36)48-30(18)24/h5-8,13-14,31-32,35-36,39-40,43-44H,9-12H2,1-4H3
InChIKeyBGBOXFZLOOJOMJ-UHFFFAOYSA-N
XLogP2.63
TPSA226.58 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500666.63
LogP ≤ 52.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze [5-[5-acetyloxy-1,9-dihydroxy-10a-(hydroxymethyl)-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-8,9-dihydroxy-4a-(hydroxymethyl)-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[4-acetyloxy-5-[5-acetyloxy-10a-(acetyloxymethyl)-1,9-dihydroxy-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-8,9-dihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4a-yl]methyl acetate
CID 85098628
[4-acetyloxy-7-[5-acetyloxy-10a-(acetyloxymethyl)-1,9-dihydroxy-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-8,9-dihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4a-yl]methyl acetate
CID 85098629
[(3S,4S,4aS)-7-[(5S,6S,10aR)-1,5,9,10a-tetrahydroxy-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-8,9-dihydroxy-4a-(hydroxymethyl)-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4-yl] acetate
CID 170988410
[4-acetyloxy-7-[5-acetyloxy-10a-(acetyloxymethyl)-1,9-dihydroxy-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-8,9-dihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4a-yl]methyl acetate
CID 85396775
methyl (3R,4S,4aS)-5-[(5R,6S,10aR)-1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
CID 162871828
methyl (4S,4aR)-4-acetyloxy-7-[(5S,6S,10aR)-1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-8,9-dihydroxy-6-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
CID 162844344
methyl (3S)-4,8,9-trihydroxy-3-methyl-1-oxo-7-[(6R)-1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-3,4-dihydro-2H-xanthene-4a-carboxylate
CID 5321207
methyl (3S,4S,4aS)-7-[(5S,6R,10aS)-1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
CID 101306820
(2S)-5-hydroxy-6-[(2S)-5-hydroxy-2-(hydroxymethyl)-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3H-chromen-8-yl]-2-(hydroxymethyl)-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-3H-chromen-4-one
CID 73293668
ethyl (3R,4S,4aS)-7-[(5S,6R,10aS)-10a-ethoxycarbonyl-1,5,9-trihydroxy-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
CID 25233466
methyl (3S,4R,4aR)-7-[(5S,6S,8S,8aR,10aS)-1,5,8,8a-tetrahydroxy-10a-methoxycarbonyl-6-methyl-9-oxo-5,6,7,8-tetrahydroxanthen-2-yl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
CID 162860143
methyl 4,8,9-trihydroxy-3-methyl-1-oxo-7-(1,5,8,9-tetrahydroxy-10a-methoxycarbonyl-6-methyl-5,6,7,9-tetrahydroxanthen-2-yl)-3,4-dihydro-2H-xanthene-4a-carboxylate
CID 75223386

Frequently Asked Questions

What is the IUPAC name of [5-[5-acetyloxy-1,9-dihydroxy-10a-(hydroxymethyl)-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-8,9-dihydroxy-4a-(hydroxymethyl)-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4-yl] acetate?
The IUPAC name of [5-[5-acetyloxy-1,9-dihydroxy-10a-(hydroxymethyl)-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-8,9-dihydroxy-4a-(hydroxymethyl)-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4-yl] acetate (CID 163110033) is [5-[5-acetyloxy-1,9-dihydroxy-10a-(hydroxymethyl)-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-8,9-dihydroxy-4a-(hydroxymethyl)-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4-yl] acetate.
What is the SMILES notation for [5-[5-acetyloxy-1,9-dihydroxy-10a-(hydroxymethyl)-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-8,9-dihydroxy-4a-(hydroxymethyl)-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4-yl] acetate?
The canonical SMILES for [5-[5-acetyloxy-1,9-dihydroxy-10a-(hydroxymethyl)-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-8,9-dihydroxy-4a-(hydroxymethyl)-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4-yl] acetate is CC(=O)OC1C(C)CC(=O)C2=C(O)c3c(O)ccc(-c4ccc(O)c5c4OC4(CO)C(=C5O)C(=O)CC(C)C4OC(C)=O)c3OC21CO.
What is the InChIKey of [5-[5-acetyloxy-1,9-dihydroxy-10a-(hydroxymethyl)-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-8,9-dihydroxy-4a-(hydroxymethyl)-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4-yl] acetate?
The InChIKey is BGBOXFZLOOJOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34O14/c1-13-9-21(41)25-27(43)23-19(39)7-5-17(29(23)47-33(25,11-35)31(13)45-15(3)37)18-6-8-20(40)24-28(44)26-22(42)10-14(2)32(46-16(4)38)34(26,12-36)48-30(18)24/h5-8,13-14,31-32,35-36,39-40,43-44H,9-12H2,1-4H3.
What are the key properties of [5-[5-acetyloxy-1,9-dihydroxy-10a-(hydroxymethyl)-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-8,9-dihydroxy-4a-(hydroxymethyl)-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4-yl] acetate?
[5-[5-acetyloxy-1,9-dihydroxy-10a-(hydroxymethyl)-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-8,9-dihydroxy-4a-(hydroxymethyl)-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4-yl] acetate has a molecular weight of 666.63 g/mol, XLogP of 2.63, 5 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-acetyloxy-1,9-dihydroxy-10a-(hydroxymethyl)-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-8,9-dihydroxy-4a-(hydroxymethyl)-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4-yl] acetate is sourced from PubChem (CID 163110033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).