1-hydroxy-3-methyl-8-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione

C27H30O14 — CID 131752659

IUPAC1-hydroxy-3-methyl-8-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
SMILESCc1cc(O)c2c(c1)C(=O)c1cccc(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)c1C2=O
InChIInChI=1S/C27H30O14/c1-9-5-11-16(12(29)6-9)21(33)17-10(18(11)30)3-2-4-13(17)39-27-25(37)23(35)20(32)15(41-27)8-38-26-24(36)22(34)19(31)14(7-28)40-26/h2-6,14-15,19-20,22-29,31-32,34-37H,7-8H2,1H3
InChIKeyDFCJAHQKYCYICW-UHFFFAOYSA-N
MW578.52 g/mol
LogP-2.52
Rot. Bonds6

About 1-hydroxy-3-methyl-8-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione

1-hydroxy-3-methyl-8-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione (PubChem CID 131752659) has the molecular formula C27H30O14 and a molecular weight of 578.52 g/mol. Its IUPAC name is 1-hydroxy-3-methyl-8-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione.

Molecular Properties

Compound Name1-hydroxy-3-methyl-8-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
PubChem CID131752659
Molecular FormulaC27H30O14
Molecular Weight578.52 g/mol
Exact Mass578.16
IUPAC Name1-hydroxy-3-methyl-8-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
SMILESCc1cc(O)c2c(c1)C(=O)c1cccc(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)c1C2=O
InChIInChI=1S/C27H30O14/c1-9-5-11-16(12(29)6-9)21(33)17-10(18(11)30)3-2-4-13(17)39-27-25(37)23(35)20(32)15(41-27)8-38-26-24(36)22(34)19(31)14(7-28)40-26/h2-6,14-15,19-20,22-29,31-32,34-37H,7-8H2,1H3
InChIKeyDFCJAHQKYCYICW-UHFFFAOYSA-N
XLogP-2.52
TPSA232.90 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500578.52
LogP ≤ 5-2.52
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3-methyl-8-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione?
The IUPAC name of 1-hydroxy-3-methyl-8-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione (CID 131752659) is 1-hydroxy-3-methyl-8-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione.
What is the SMILES notation for 1-hydroxy-3-methyl-8-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione?
The canonical SMILES for 1-hydroxy-3-methyl-8-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione is Cc1cc(O)c2c(c1)C(=O)c1cccc(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)c1C2=O.
What is the InChIKey of 1-hydroxy-3-methyl-8-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione?
The InChIKey is DFCJAHQKYCYICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O14/c1-9-5-11-16(12(29)6-9)21(33)17-10(18(11)30)3-2-4-13(17)39-27-25(37)23(35)20(32)15(41-27)8-38-26-24(36)22(34)19(31)14(7-28)40-26/h2-6,14-15,19-20,22-29,31-32,34-37H,7-8H2,1H3.
What are the key properties of 1-hydroxy-3-methyl-8-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione?
1-hydroxy-3-methyl-8-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione has a molecular weight of 578.52 g/mol, XLogP of -2.52, 6 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-methyl-8-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione is sourced from PubChem (CID 131752659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).