3-cyclohexyl-1-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione

C27H30O10 — CID 162837455

About 3-cyclohexyl-1-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione

3-cyclohexyl-1-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione (PubChem CID 162837455) has the molecular formula C27H30O10 and a molecular weight of 514.53 g/mol. Its IUPAC name is 3-cyclohexyl-1-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione.

Molecular Properties

• Compound Name: 3-cyclohexyl-1-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
• PubChem CID: 162837455
• Molecular Formula: C27H30O10
• Molecular Weight: 514.53 g/mol
• Exact Mass: 514.18
• IUPAC Name: 3-cyclohexyl-1-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
• SMILES: COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cc(C3CCCCC3)cc(O)c1C2=O
• InChI: InChI=1S/C27H30O10/c1-35-14-9-16-21(18(10-14)36-27-26(34)25(33)23(31)19(11-28)37-27)24(32)20-15(22(16)30)7-13(8-17(20)29)12-5-3-2-4-6-12/h7-10,12,19,23,25-29,31,33-34H,2-6,11H2,1H3/t19-,23-,25+,26-,27-/m1/s1
• InChIKey: ONYGAPDZRKVGLJ-JUQDJKQWSA-N
• XLogP: 1.40
• TPSA: 162.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.53
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione?

The IUPAC name of 3-cyclohexyl-1-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione (CID 162837455) is 3-cyclohexyl-1-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione.

What is the SMILES notation for 3-cyclohexyl-1-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione?

The canonical SMILES for 3-cyclohexyl-1-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione is COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cc(C3CCCCC3)cc(O)c1C2=O.

What is the InChIKey of 3-cyclohexyl-1-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione?

The InChIKey is ONYGAPDZRKVGLJ-JUQDJKQWSA-N. The full InChI is InChI=1S/C27H30O10/c1-35-14-9-16-21(18(10-14)36-27-26(34)25(33)23(31)19(11-28)37-27)24(32)20-15(22(16)30)7-13(8-17(20)29)12-5-3-2-4-6-12/h7-10,12,19,23,25-29,31,33-34H,2-6,11H2,1H3/t19-,23-,25+,26-,27-/m1/s1.

What are the key properties of 3-cyclohexyl-1-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione?

3-cyclohexyl-1-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione has a molecular weight of 514.53 g/mol, XLogP of 1.40, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-1-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione is sourced from PubChem (CID 162837455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).