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

C27H30O14 — CID 162905211

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

1,8-dihydroxy-2-methyl-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione (PubChem CID 162905211) has the molecular formula C27H30O14 and a molecular weight of 578.52 g/mol. Its IUPAC name is 1,8-dihydroxy-2-methyl-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione.

Molecular Properties

• Compound Name: 1,8-dihydroxy-2-methyl-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
• PubChem CID: 162905211
• Molecular Formula: C27H30O14
• Molecular Weight: 578.52 g/mol
• Exact Mass: 578.16
• IUPAC Name: 1,8-dihydroxy-2-methyl-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
• SMILES: Cc1c(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)cc2c(c1O)C(=O)c1c(O)cccc1C2=O
• InChI: InChI=1S/C27H30O14/c1-8-13(6-11-16(17(8)29)21(33)15-10(19(11)31)4-3-5-12(15)28)40-27-25(37)23(35)20(32)14(41-27)7-38-26-24(36)22(34)18(30)9(2)39-26/h3-6,9,14,18,20,22-30,32,34-37H,7H2,1-2H3
• InChIKey: FJLBGPHWVMPZHD-UHFFFAOYSA-N
• XLogP: -1.79
• TPSA: 232.90 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	578.52
LogP ≤ 5	-1.79
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,8-dihydroxy-2-methyl-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione?

The IUPAC name of 1,8-dihydroxy-2-methyl-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione (CID 162905211) is 1,8-dihydroxy-2-methyl-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione.

What is the SMILES notation for 1,8-dihydroxy-2-methyl-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione?

The canonical SMILES for 1,8-dihydroxy-2-methyl-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione is Cc1c(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)cc2c(c1O)C(=O)c1c(O)cccc1C2=O.

What is the InChIKey of 1,8-dihydroxy-2-methyl-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione?

The InChIKey is FJLBGPHWVMPZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O14/c1-8-13(6-11-16(17(8)29)21(33)15-10(19(11)31)4-3-5-12(15)28)40-27-25(37)23(35)20(32)14(41-27)7-38-26-24(36)22(34)18(30)9(2)39-26/h3-6,9,14,18,20,22-30,32,34-37H,7H2,1-2H3.

What are the key properties of 1,8-dihydroxy-2-methyl-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione?

1,8-dihydroxy-2-methyl-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione has a molecular weight of 578.52 g/mol, XLogP of -1.79, 5 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1,8-dihydroxy-2-methyl-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione is sourced from PubChem (CID 162905211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).