(2S)-4-(3,4-dihydroxy-2-methoxy-5-methylcyclohexyl)oxy-2,5,7-trihydroxy-3-methoxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione

C28H30O11 — CID 90772447

About (2S)-4-(3,4-dihydroxy-2-methoxy-5-methylcyclohexyl)oxy-2,5,7-trihydroxy-3-methoxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione

(2S)-4-(3,4-dihydroxy-2-methoxy-5-methylcyclohexyl)oxy-2,5,7-trihydroxy-3-methoxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione (PubChem CID 90772447) has the molecular formula C28H30O11 and a molecular weight of 542.54 g/mol. Its IUPAC name is (2S)-4-(3,4-dihydroxy-2-methoxy-5-methylcyclohexyl)oxy-2,5,7-trihydroxy-3-methoxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione.

Molecular Properties

• Compound Name: (2S)-4-(3,4-dihydroxy-2-methoxy-5-methylcyclohexyl)oxy-2,5,7-trihydroxy-3-methoxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione
• PubChem CID: 90772447
• Molecular Formula: C28H30O11
• Molecular Weight: 542.54 g/mol
• Exact Mass: 542.18
• IUPAC Name: (2S)-4-(3,4-dihydroxy-2-methoxy-5-methylcyclohexyl)oxy-2,5,7-trihydroxy-3-methoxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione
• SMILES: COC1C(OC2c3c(cc4c(c3O)C(=O)c3c(O)cccc3C4=O)C(=O)[C@@](C)(O)C2OC)CC(C)C(O)C1O
• InChI: InChI=1S/C28H30O11/c1-10-8-15(24(37-3)23(34)19(10)30)39-25-18-13(26(35)28(2,36)27(25)38-4)9-12-17(22(18)33)21(32)16-11(20(12)31)6-5-7-14(16)29/h5-7,9-10,15,19,23-25,27,29-30,33-34,36H,8H2,1-4H3/t10?,15?,19?,23?,24?,25?,27?,28-/m1/s1
• InChIKey: AVXMFPRREZJFED-NSQHHTBLSA-N
• XLogP: 1.04
• TPSA: 180.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.54
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(3,4-dihydroxy-2-methoxy-5-methylcyclohexyl)oxy-2,5,7-trihydroxy-3-methoxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione?

The IUPAC name of (2S)-4-(3,4-dihydroxy-2-methoxy-5-methylcyclohexyl)oxy-2,5,7-trihydroxy-3-methoxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione (CID 90772447) is (2S)-4-(3,4-dihydroxy-2-methoxy-5-methylcyclohexyl)oxy-2,5,7-trihydroxy-3-methoxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione.

What is the SMILES notation for (2S)-4-(3,4-dihydroxy-2-methoxy-5-methylcyclohexyl)oxy-2,5,7-trihydroxy-3-methoxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione?

The canonical SMILES for (2S)-4-(3,4-dihydroxy-2-methoxy-5-methylcyclohexyl)oxy-2,5,7-trihydroxy-3-methoxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione is COC1C(OC2c3c(cc4c(c3O)C(=O)c3c(O)cccc3C4=O)C(=O)[C@@](C)(O)C2OC)CC(C)C(O)C1O.

What is the InChIKey of (2S)-4-(3,4-dihydroxy-2-methoxy-5-methylcyclohexyl)oxy-2,5,7-trihydroxy-3-methoxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione?

The InChIKey is AVXMFPRREZJFED-NSQHHTBLSA-N. The full InChI is InChI=1S/C28H30O11/c1-10-8-15(24(37-3)23(34)19(10)30)39-25-18-13(26(35)28(2,36)27(25)38-4)9-12-17(22(18)33)21(32)16-11(20(12)31)6-5-7-14(16)29/h5-7,9-10,15,19,23-25,27,29-30,33-34,36H,8H2,1-4H3/t10?,15?,19?,23?,24?,25?,27?,28-/m1/s1.

What are the key properties of (2S)-4-(3,4-dihydroxy-2-methoxy-5-methylcyclohexyl)oxy-2,5,7-trihydroxy-3-methoxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione?

(2S)-4-(3,4-dihydroxy-2-methoxy-5-methylcyclohexyl)oxy-2,5,7-trihydroxy-3-methoxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione has a molecular weight of 542.54 g/mol, XLogP of 1.04, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-(3,4-dihydroxy-2-methoxy-5-methylcyclohexyl)oxy-2,5,7-trihydroxy-3-methoxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione is sourced from PubChem (CID 90772447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).