[3,4,5-trihydroxy-6-[4,5,9-trihydroxy-2-(hydroxymethyl)-10-oxoanthracen-9-yl]oxan-2-yl]methyl acetate

C23H24O11 — CID 85218597

IUPAC[3,4,5-trihydroxy-6-[4,5,9-trihydroxy-2-(hydroxymethyl)-10-oxoanthracen-9-yl]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(C2(O)c3cccc(O)c3C(=O)c3c(O)cc(CO)cc32)C(O)C(O)C1O
InChIInChI=1S/C23H24O11/c1-9(25)33-8-15-18(28)20(30)21(31)22(34-15)23(32)11-3-2-4-13(26)16(11)19(29)17-12(23)5-10(7-24)6-14(17)27/h2-6,15,18,20-22,24,26-28,30-32H,7-8H2,1H3
InChIKeyNMZNYMHJMSGXQQ-UHFFFAOYSA-N
MW476.43 g/mol
LogP-1.22
Rot. Bonds4

About [3,4,5-trihydroxy-6-[4,5,9-trihydroxy-2-(hydroxymethyl)-10-oxoanthracen-9-yl]oxan-2-yl]methyl acetate

[3,4,5-trihydroxy-6-[4,5,9-trihydroxy-2-(hydroxymethyl)-10-oxoanthracen-9-yl]oxan-2-yl]methyl acetate (PubChem CID 85218597) has the molecular formula C23H24O11 and a molecular weight of 476.43 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-[4,5,9-trihydroxy-2-(hydroxymethyl)-10-oxoanthracen-9-yl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,5-trihydroxy-6-[4,5,9-trihydroxy-2-(hydroxymethyl)-10-oxoanthracen-9-yl]oxan-2-yl]methyl acetate
PubChem CID85218597
Molecular FormulaC23H24O11
Molecular Weight476.43 g/mol
Exact Mass476.13
IUPAC Name[3,4,5-trihydroxy-6-[4,5,9-trihydroxy-2-(hydroxymethyl)-10-oxoanthracen-9-yl]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(C2(O)c3cccc(O)c3C(=O)c3c(O)cc(CO)cc32)C(O)C(O)C1O
InChIInChI=1S/C23H24O11/c1-9(25)33-8-15-18(28)20(30)21(31)22(34-15)23(32)11-3-2-4-13(26)16(11)19(29)17-12(23)5-10(7-24)6-14(17)27/h2-6,15,18,20-22,24,26-28,30-32H,7-8H2,1H3
InChIKeyNMZNYMHJMSGXQQ-UHFFFAOYSA-N
XLogP-1.22
TPSA194.21 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500476.43
LogP ≤ 5-1.22
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

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Related Compounds

(10S)-1,8,10-trihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-one
CID 51683809
[(2S,3R,4S,5S)-6-[4,5-dihydroxy-2-(hydroxymethyl)-9-methyl-10-oxoanthracen-9-yl]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 162817002
[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-[(9R)-1,4,5-trihydroxy-7-(hydroxymethyl)-10-oxo-9H-anthracen-9-yl]oxan-2-yl]methyl acetate
CID 163038122
methyl (9S)-9-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5,9-trihydroxy-10-oxoanthracene-2-carboxylate
CID 102516785
[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-[(9R)-1,4,5-trihydroxy-7-(hydroxymethyl)-10-oxo-9H-anthracen-9-yl]oxan-2-yl]methyl acetate
CID 46844574
(9S)-4,9-dihydroxy-10-oxo-9-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid
CID 163015532
(10S)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one
CID 98051956
(10R)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one
CID 98142357
1-hydroxy-3-(hydroxymethyl)-8-methoxy-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one
CID 162818534
anthracene-9,10-dione;(10R)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one
CID 69244258
(10R)-1,5,8-trihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one
CID 163039401
[(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 [3,4,5-trihydroxy-6-[4,5,9-trihydroxy-2-(hydroxymethyl)-10-oxoanthracen-9-yl]oxan-2-yl]methyl acetate?
The IUPAC name of [3,4,5-trihydroxy-6-[4,5,9-trihydroxy-2-(hydroxymethyl)-10-oxoanthracen-9-yl]oxan-2-yl]methyl acetate (CID 85218597) is [3,4,5-trihydroxy-6-[4,5,9-trihydroxy-2-(hydroxymethyl)-10-oxoanthracen-9-yl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,5-trihydroxy-6-[4,5,9-trihydroxy-2-(hydroxymethyl)-10-oxoanthracen-9-yl]oxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,5-trihydroxy-6-[4,5,9-trihydroxy-2-(hydroxymethyl)-10-oxoanthracen-9-yl]oxan-2-yl]methyl acetate is CC(=O)OCC1OC(C2(O)c3cccc(O)c3C(=O)c3c(O)cc(CO)cc32)C(O)C(O)C1O.
What is the InChIKey of [3,4,5-trihydroxy-6-[4,5,9-trihydroxy-2-(hydroxymethyl)-10-oxoanthracen-9-yl]oxan-2-yl]methyl acetate?
The InChIKey is NMZNYMHJMSGXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O11/c1-9(25)33-8-15-18(28)20(30)21(31)22(34-15)23(32)11-3-2-4-13(26)16(11)19(29)17-12(23)5-10(7-24)6-14(17)27/h2-6,15,18,20-22,24,26-28,30-32H,7-8H2,1H3.
What are the key properties of [3,4,5-trihydroxy-6-[4,5,9-trihydroxy-2-(hydroxymethyl)-10-oxoanthracen-9-yl]oxan-2-yl]methyl acetate?
[3,4,5-trihydroxy-6-[4,5,9-trihydroxy-2-(hydroxymethyl)-10-oxoanthracen-9-yl]oxan-2-yl]methyl acetate has a molecular weight of 476.43 g/mol, XLogP of -1.22, 4 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-trihydroxy-6-[4,5,9-trihydroxy-2-(hydroxymethyl)-10-oxoanthracen-9-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 85218597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).