7-[1,5,8,8a-tetrahydroxy-10a-(hydroxymethyl)-6-methyl-9-oxo-5,6,7,8-tetrahydroxanthen-2-yl]-1,4,8,9a-tetrahydroxy-4a-(hydroxymethyl)-3-methyl-1,2,3,4-tetrahydroxanthen-9-one

C30H34O14 — CID 162814758

IUPAC7-[1,5,8,8a-tetrahydroxy-10a-(hydroxymethyl)-6-methyl-9-oxo-5,6,7,8-tetrahydroxanthen-2-yl]-1,4,8,9a-tetrahydroxy-4a-(hydroxymethyl)-3-methyl-1,2,3,4-tetrahydroxanthen-9-one
SMILESCC1CC(O)C2(O)C(=O)c3c(ccc(-c4ccc5c(c4O)C(=O)C4(O)C(O)CC(C)C(O)C4(CO)O5)c3O)OC2(CO)C1O
InChIInChI=1S/C30H34O14/c1-11-7-17(33)29(41)25(39)19-15(43-27(29,9-31)23(11)37)5-3-13(21(19)35)14-4-6-16-20(22(14)36)26(40)30(42)18(34)8-12(2)24(38)28(30,10-32)44-16/h3-6,11-12,17-18,23-24,31-38,41-42H,7-10H2,1-2H3
InChIKeyRXVAVEKKCSIMEI-UHFFFAOYSA-N
MW618.59 g/mol
LogP-1.64
Rot. Bonds3

About 7-[1,5,8,8a-tetrahydroxy-10a-(hydroxymethyl)-6-methyl-9-oxo-5,6,7,8-tetrahydroxanthen-2-yl]-1,4,8,9a-tetrahydroxy-4a-(hydroxymethyl)-3-methyl-1,2,3,4-tetrahydroxanthen-9-one

7-[1,5,8,8a-tetrahydroxy-10a-(hydroxymethyl)-6-methyl-9-oxo-5,6,7,8-tetrahydroxanthen-2-yl]-1,4,8,9a-tetrahydroxy-4a-(hydroxymethyl)-3-methyl-1,2,3,4-tetrahydroxanthen-9-one (PubChem CID 162814758) has the molecular formula C30H34O14 and a molecular weight of 618.59 g/mol. Its IUPAC name is 7-[1,5,8,8a-tetrahydroxy-10a-(hydroxymethyl)-6-methyl-9-oxo-5,6,7,8-tetrahydroxanthen-2-yl]-1,4,8,9a-tetrahydroxy-4a-(hydroxymethyl)-3-methyl-1,2,3,4-tetrahydroxanthen-9-one.

Molecular Properties

Compound Name7-[1,5,8,8a-tetrahydroxy-10a-(hydroxymethyl)-6-methyl-9-oxo-5,6,7,8-tetrahydroxanthen-2-yl]-1,4,8,9a-tetrahydroxy-4a-(hydroxymethyl)-3-methyl-1,2,3,4-tetrahydroxanthen-9-one
PubChem CID162814758
Molecular FormulaC30H34O14
Molecular Weight618.59 g/mol
Exact Mass618.19
IUPAC Name7-[1,5,8,8a-tetrahydroxy-10a-(hydroxymethyl)-6-methyl-9-oxo-5,6,7,8-tetrahydroxanthen-2-yl]-1,4,8,9a-tetrahydroxy-4a-(hydroxymethyl)-3-methyl-1,2,3,4-tetrahydroxanthen-9-one
SMILESCC1CC(O)C2(O)C(=O)c3c(ccc(-c4ccc5c(c4O)C(=O)C4(O)C(O)CC(C)C(O)C4(CO)O5)c3O)OC2(CO)C1O
InChIInChI=1S/C30H34O14/c1-11-7-17(33)29(41)25(39)19-15(43-27(29,9-31)23(11)37)5-3-13(21(19)35)14-4-6-16-20(22(14)36)26(40)30(42)18(34)8-12(2)24(38)28(30,10-32)44-16/h3-6,11-12,17-18,23-24,31-38,41-42H,7-10H2,1-2H3
InChIKeyRXVAVEKKCSIMEI-UHFFFAOYSA-N
XLogP-1.64
TPSA254.90 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500618.59
LogP ≤ 5-1.64
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Analyze 7-[1,5,8,8a-tetrahydroxy-10a-(hydroxymethyl)-6-methyl-9-oxo-5,6,7,8-tetrahydroxanthen-2-yl]-1,4,8,9a-tetrahydroxy-4a-(hydroxymethyl)-3-methyl-1,2,3,4-tetrahydroxanthen-9-one with MolForge

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Related Compounds

(1S,10R,11S,13S,14R)-7,10,14-trihydroxy-13-methyl-6-[(1S,10R,11S,13S,14S)-7,10,14-trihydroxy-13-methyl-9,15-dioxo-2,16-dioxatetracyclo[9.3.2.01,10.03,8]hexadeca-3(8),4,6-trien-6-yl]-2,16-dioxatetracyclo[9.3.2.01,10.03,8]hexadeca-3(8),4,6-triene-9,15-dione
CID 170988332
(3R,4S,4aR)-7-[(2S)-2-(3-carboxy-1-hydroxy-2-methylpropyl)-5-hydroxy-2-methoxycarbonyl-4-oxo-3H-chromen-6-yl]-1,4,8,9a-tetrahydroxy-3-methyl-9-oxo-1,2,3,4-tetrahydroxanthene-4a-carboxylic acid
CID 166629125
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
(2S)-5-hydroxy-6-[(2R)-5-hydroxy-2-(hydroxymethyl)-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3H-chromen-6-yl]-2-(hydroxymethyl)-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-3H-chromen-4-one
CID 162946122
[(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
(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,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
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
[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
[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
1,4,8,9a-tetrahydroxy-6-(hydroxymethyl)-4a-methyl-1,2,3,4-tetrahydroxanthen-9-one
CID 75966144

Frequently Asked Questions

What is the IUPAC name of 7-[1,5,8,8a-tetrahydroxy-10a-(hydroxymethyl)-6-methyl-9-oxo-5,6,7,8-tetrahydroxanthen-2-yl]-1,4,8,9a-tetrahydroxy-4a-(hydroxymethyl)-3-methyl-1,2,3,4-tetrahydroxanthen-9-one?
The IUPAC name of 7-[1,5,8,8a-tetrahydroxy-10a-(hydroxymethyl)-6-methyl-9-oxo-5,6,7,8-tetrahydroxanthen-2-yl]-1,4,8,9a-tetrahydroxy-4a-(hydroxymethyl)-3-methyl-1,2,3,4-tetrahydroxanthen-9-one (CID 162814758) is 7-[1,5,8,8a-tetrahydroxy-10a-(hydroxymethyl)-6-methyl-9-oxo-5,6,7,8-tetrahydroxanthen-2-yl]-1,4,8,9a-tetrahydroxy-4a-(hydroxymethyl)-3-methyl-1,2,3,4-tetrahydroxanthen-9-one.
What is the SMILES notation for 7-[1,5,8,8a-tetrahydroxy-10a-(hydroxymethyl)-6-methyl-9-oxo-5,6,7,8-tetrahydroxanthen-2-yl]-1,4,8,9a-tetrahydroxy-4a-(hydroxymethyl)-3-methyl-1,2,3,4-tetrahydroxanthen-9-one?
The canonical SMILES for 7-[1,5,8,8a-tetrahydroxy-10a-(hydroxymethyl)-6-methyl-9-oxo-5,6,7,8-tetrahydroxanthen-2-yl]-1,4,8,9a-tetrahydroxy-4a-(hydroxymethyl)-3-methyl-1,2,3,4-tetrahydroxanthen-9-one is CC1CC(O)C2(O)C(=O)c3c(ccc(-c4ccc5c(c4O)C(=O)C4(O)C(O)CC(C)C(O)C4(CO)O5)c3O)OC2(CO)C1O.
What is the InChIKey of 7-[1,5,8,8a-tetrahydroxy-10a-(hydroxymethyl)-6-methyl-9-oxo-5,6,7,8-tetrahydroxanthen-2-yl]-1,4,8,9a-tetrahydroxy-4a-(hydroxymethyl)-3-methyl-1,2,3,4-tetrahydroxanthen-9-one?
The InChIKey is RXVAVEKKCSIMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O14/c1-11-7-17(33)29(41)25(39)19-15(43-27(29,9-31)23(11)37)5-3-13(21(19)35)14-4-6-16-20(22(14)36)26(40)30(42)18(34)8-12(2)24(38)28(30,10-32)44-16/h3-6,11-12,17-18,23-24,31-38,41-42H,7-10H2,1-2H3.
What are the key properties of 7-[1,5,8,8a-tetrahydroxy-10a-(hydroxymethyl)-6-methyl-9-oxo-5,6,7,8-tetrahydroxanthen-2-yl]-1,4,8,9a-tetrahydroxy-4a-(hydroxymethyl)-3-methyl-1,2,3,4-tetrahydroxanthen-9-one?
7-[1,5,8,8a-tetrahydroxy-10a-(hydroxymethyl)-6-methyl-9-oxo-5,6,7,8-tetrahydroxanthen-2-yl]-1,4,8,9a-tetrahydroxy-4a-(hydroxymethyl)-3-methyl-1,2,3,4-tetrahydroxanthen-9-one has a molecular weight of 618.59 g/mol, XLogP of -1.64, 3 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1,5,8,8a-tetrahydroxy-10a-(hydroxymethyl)-6-methyl-9-oxo-5,6,7,8-tetrahydroxanthen-2-yl]-1,4,8,9a-tetrahydroxy-4a-(hydroxymethyl)-3-methyl-1,2,3,4-tetrahydroxanthen-9-one is sourced from PubChem (CID 162814758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).