(6R)-8-[(2S,4R,5S)-5-[(2S,4R,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-1,6,11-trihydroxy-3-methyl-5,6-dihydrobenzo[a]anthracene-7,12-dione

C31H34O12 — CID 134844702

About (6R)-8-[(2S,4R,5S)-5-[(2S,4R,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-1,6,11-trihydroxy-3-methyl-5,6-dihydrobenzo[a]anthracene-7,12-dione

(6R)-8-[(2S,4R,5S)-5-[(2S,4R,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-1,6,11-trihydroxy-3-methyl-5,6-dihydrobenzo[a]anthracene-7,12-dione (PubChem CID 134844702) has the molecular formula C31H34O12 and a molecular weight of 598.60 g/mol. Its IUPAC name is (6R)-8-[(2S,4R,5S)-5-[(2S,4R,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-1,6,11-trihydroxy-3-methyl-5,6-dihydrobenzo[a]anthracene-7,12-dione.

Molecular Properties

• Compound Name: (6R)-8-[(2S,4R,5S)-5-[(2S,4R,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-1,6,11-trihydroxy-3-methyl-5,6-dihydrobenzo[a]anthracene-7,12-dione
• PubChem CID: 134844702
• Molecular Formula: C31H34O12
• Molecular Weight: 598.60 g/mol
• Exact Mass: 598.21
• IUPAC Name: (6R)-8-[(2S,4R,5S)-5-[(2S,4R,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-1,6,11-trihydroxy-3-methyl-5,6-dihydrobenzo[a]anthracene-7,12-dione
• SMILES: Cc1cc(O)c2c(c1)C[C@@H](O)C1=C2C(=O)c2c(O)ccc(O[C@H]3C[C@@H](O)[C@H](O[C@H]4C[C@@H](O)[C@H](O)C(C)O4)C(C)O3)c2C1=O
• InChI: InChI=1S/C31H34O12/c1-11-6-14-8-17(34)25-27(23(14)16(33)7-11)30(39)24-15(32)4-5-20(26(24)29(25)38)42-21-10-19(36)31(13(3)41-21)43-22-9-18(35)28(37)12(2)40-22/h4-7,12-13,17-19,21-22,28,31-37H,8-10H2,1-3H3/t12?,13?,17-,18-,19-,21+,22+,28-,31-/m1/s1
• InChIKey: OUHUAIDDBQQIFA-ZTVGBDJLSA-N
• XLogP: 1.27
• TPSA: 192.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	598.60
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-8-[(2S,4R,5S)-5-[(2S,4R,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-1,6,11-trihydroxy-3-methyl-5,6-dihydrobenzo[a]anthracene-7,12-dione?

The IUPAC name of (6R)-8-[(2S,4R,5S)-5-[(2S,4R,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-1,6,11-trihydroxy-3-methyl-5,6-dihydrobenzo[a]anthracene-7,12-dione (CID 134844702) is (6R)-8-[(2S,4R,5S)-5-[(2S,4R,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-1,6,11-trihydroxy-3-methyl-5,6-dihydrobenzo[a]anthracene-7,12-dione.

What is the SMILES notation for (6R)-8-[(2S,4R,5S)-5-[(2S,4R,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-1,6,11-trihydroxy-3-methyl-5,6-dihydrobenzo[a]anthracene-7,12-dione?

The canonical SMILES for (6R)-8-[(2S,4R,5S)-5-[(2S,4R,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-1,6,11-trihydroxy-3-methyl-5,6-dihydrobenzo[a]anthracene-7,12-dione is Cc1cc(O)c2c(c1)C[C@@H](O)C1=C2C(=O)c2c(O)ccc(O[C@H]3C[C@@H](O)[C@H](O[C@H]4C[C@@H](O)[C@H](O)C(C)O4)C(C)O3)c2C1=O.

What is the InChIKey of (6R)-8-[(2S,4R,5S)-5-[(2S,4R,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-1,6,11-trihydroxy-3-methyl-5,6-dihydrobenzo[a]anthracene-7,12-dione?

The InChIKey is OUHUAIDDBQQIFA-ZTVGBDJLSA-N. The full InChI is InChI=1S/C31H34O12/c1-11-6-14-8-17(34)25-27(23(14)16(33)7-11)30(39)24-15(32)4-5-20(26(24)29(25)38)42-21-10-19(36)31(13(3)41-21)43-22-9-18(35)28(37)12(2)40-22/h4-7,12-13,17-19,21-22,28,31-37H,8-10H2,1-3H3/t12?,13?,17-,18-,19-,21+,22+,28-,31-/m1/s1.

What are the key properties of (6R)-8-[(2S,4R,5S)-5-[(2S,4R,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-1,6,11-trihydroxy-3-methyl-5,6-dihydrobenzo[a]anthracene-7,12-dione?

(6R)-8-[(2S,4R,5S)-5-[(2S,4R,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-1,6,11-trihydroxy-3-methyl-5,6-dihydrobenzo[a]anthracene-7,12-dione has a molecular weight of 598.60 g/mol, XLogP of 1.27, 4 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-8-[(2S,4R,5S)-5-[(2S,4R,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-1,6,11-trihydroxy-3-methyl-5,6-dihydrobenzo[a]anthracene-7,12-dione is sourced from PubChem (CID 134844702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).