(9S)-7-[(2S,5S)-3,4-dimethoxy-4,5,6-trimethyloxan-2-yl]oxy-1,4,6,9-tetrahydroxy-9,10-dimethyl-8,10-dihydro-7H-tetracene-5,12-dione

C30H36O10 — CID 162821038

About (9S)-7-[(2S,5S)-3,4-dimethoxy-4,5,6-trimethyloxan-2-yl]oxy-1,4,6,9-tetrahydroxy-9,10-dimethyl-8,10-dihydro-7H-tetracene-5,12-dione

(9S)-7-[(2S,5S)-3,4-dimethoxy-4,5,6-trimethyloxan-2-yl]oxy-1,4,6,9-tetrahydroxy-9,10-dimethyl-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 162821038) has the molecular formula C30H36O10 and a molecular weight of 556.61 g/mol. Its IUPAC name is (9S)-7-[(2S,5S)-3,4-dimethoxy-4,5,6-trimethyloxan-2-yl]oxy-1,4,6,9-tetrahydroxy-9,10-dimethyl-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: (9S)-7-[(2S,5S)-3,4-dimethoxy-4,5,6-trimethyloxan-2-yl]oxy-1,4,6,9-tetrahydroxy-9,10-dimethyl-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 162821038
• Molecular Formula: C30H36O10
• Molecular Weight: 556.61 g/mol
• Exact Mass: 556.23
• IUPAC Name: (9S)-7-[(2S,5S)-3,4-dimethoxy-4,5,6-trimethyloxan-2-yl]oxy-1,4,6,9-tetrahydroxy-9,10-dimethyl-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES: COC1[C@H](OC2C[C@](C)(O)C(C)c3cc4c(c(O)c32)C(=O)c2c(O)ccc(O)c2C4=O)OC(C)[C@H](C)C1(C)OC
• InChI: InChI=1S/C30H36O10/c1-12-14(3)39-28(27(37-6)30(12,5)38-7)40-19-11-29(4,36)13(2)15-10-16-21(25(34)20(15)19)26(35)23-18(32)9-8-17(31)22(23)24(16)33/h8-10,12-14,19,27-28,31-32,34,36H,11H2,1-7H3/t12-,13?,14?,19?,27?,28-,29-,30?/m0/s1
• InChIKey: IQFZCCKGECRMKZ-HTSUXFOMSA-N
• XLogP: 3.70
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.61
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9S)-7-[(2S,5S)-3,4-dimethoxy-4,5,6-trimethyloxan-2-yl]oxy-1,4,6,9-tetrahydroxy-9,10-dimethyl-8,10-dihydro-7H-tetracene-5,12-dione?

The IUPAC name of (9S)-7-[(2S,5S)-3,4-dimethoxy-4,5,6-trimethyloxan-2-yl]oxy-1,4,6,9-tetrahydroxy-9,10-dimethyl-8,10-dihydro-7H-tetracene-5,12-dione (CID 162821038) is (9S)-7-[(2S,5S)-3,4-dimethoxy-4,5,6-trimethyloxan-2-yl]oxy-1,4,6,9-tetrahydroxy-9,10-dimethyl-8,10-dihydro-7H-tetracene-5,12-dione.

What is the SMILES notation for (9S)-7-[(2S,5S)-3,4-dimethoxy-4,5,6-trimethyloxan-2-yl]oxy-1,4,6,9-tetrahydroxy-9,10-dimethyl-8,10-dihydro-7H-tetracene-5,12-dione?

The canonical SMILES for (9S)-7-[(2S,5S)-3,4-dimethoxy-4,5,6-trimethyloxan-2-yl]oxy-1,4,6,9-tetrahydroxy-9,10-dimethyl-8,10-dihydro-7H-tetracene-5,12-dione is COC1[C@H](OC2C[C@](C)(O)C(C)c3cc4c(c(O)c32)C(=O)c2c(O)ccc(O)c2C4=O)OC(C)[C@H](C)C1(C)OC.

What is the InChIKey of (9S)-7-[(2S,5S)-3,4-dimethoxy-4,5,6-trimethyloxan-2-yl]oxy-1,4,6,9-tetrahydroxy-9,10-dimethyl-8,10-dihydro-7H-tetracene-5,12-dione?

The InChIKey is IQFZCCKGECRMKZ-HTSUXFOMSA-N. The full InChI is InChI=1S/C30H36O10/c1-12-14(3)39-28(27(37-6)30(12,5)38-7)40-19-11-29(4,36)13(2)15-10-16-21(25(34)20(15)19)26(35)23-18(32)9-8-17(31)22(23)24(16)33/h8-10,12-14,19,27-28,31-32,34,36H,11H2,1-7H3/t12-,13?,14?,19?,27?,28-,29-,30?/m0/s1.

What are the key properties of (9S)-7-[(2S,5S)-3,4-dimethoxy-4,5,6-trimethyloxan-2-yl]oxy-1,4,6,9-tetrahydroxy-9,10-dimethyl-8,10-dihydro-7H-tetracene-5,12-dione?

(9S)-7-[(2S,5S)-3,4-dimethoxy-4,5,6-trimethyloxan-2-yl]oxy-1,4,6,9-tetrahydroxy-9,10-dimethyl-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 556.61 g/mol, XLogP of 3.70, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-7-[(2S,5S)-3,4-dimethoxy-4,5,6-trimethyloxan-2-yl]oxy-1,4,6,9-tetrahydroxy-9,10-dimethyl-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 162821038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).