[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[4-(4-methoxyphenyl)-9,10-dioxoanthracen-1-yl]oxan-2-yl]methyl acetate

C35H32O12 — CID 71714138

About [(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[4-(4-methoxyphenyl)-9,10-dioxoanthracen-1-yl]oxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[4-(4-methoxyphenyl)-9,10-dioxoanthracen-1-yl]oxan-2-yl]methyl acetate (PubChem CID 71714138) has the molecular formula C35H32O12 and a molecular weight of 644.63 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[4-(4-methoxyphenyl)-9,10-dioxoanthracen-1-yl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[4-(4-methoxyphenyl)-9,10-dioxoanthracen-1-yl]oxan-2-yl]methyl acetate
• PubChem CID: 71714138
• Molecular Formula: C35H32O12
• Molecular Weight: 644.63 g/mol
• Exact Mass: 644.19
• IUPAC Name: [(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[4-(4-methoxyphenyl)-9,10-dioxoanthracen-1-yl]oxan-2-yl]methyl acetate
• SMILES: COc1ccc(-c2ccc([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)c3c2C(=O)c2ccccc2C3=O)cc1
• InChI: InChI=1S/C35H32O12/c1-17(36)43-16-27-33(44-18(2)37)35(46-20(4)39)34(45-19(3)38)32(47-27)26-15-14-23(21-10-12-22(42-5)13-11-21)28-29(26)31(41)25-9-7-6-8-24(25)30(28)40/h6-15,27,32-35H,16H2,1-5H3/t27-,32+,33-,34-,35+/m1/s1
• InChIKey: JOBNMTITVRJSIN-UOVXLZKXSA-N
• XLogP: 3.94
• TPSA: 157.80 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.63
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[4-(4-methoxyphenyl)-9,10-dioxoanthracen-1-yl]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[4-(4-methoxyphenyl)-9,10-dioxoanthracen-1-yl]oxan-2-yl]methyl acetate (CID 71714138) is [(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[4-(4-methoxyphenyl)-9,10-dioxoanthracen-1-yl]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[4-(4-methoxyphenyl)-9,10-dioxoanthracen-1-yl]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[4-(4-methoxyphenyl)-9,10-dioxoanthracen-1-yl]oxan-2-yl]methyl acetate is COc1ccc(-c2ccc([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)c3c2C(=O)c2ccccc2C3=O)cc1.

What is the InChIKey of [(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[4-(4-methoxyphenyl)-9,10-dioxoanthracen-1-yl]oxan-2-yl]methyl acetate?

The InChIKey is JOBNMTITVRJSIN-UOVXLZKXSA-N. The full InChI is InChI=1S/C35H32O12/c1-17(36)43-16-27-33(44-18(2)37)35(46-20(4)39)34(45-19(3)38)32(47-27)26-15-14-23(21-10-12-22(42-5)13-11-21)28-29(26)31(41)25-9-7-6-8-24(25)30(28)40/h6-15,27,32-35H,16H2,1-5H3/t27-,32+,33-,34-,35+/m1/s1.

What are the key properties of [(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[4-(4-methoxyphenyl)-9,10-dioxoanthracen-1-yl]oxan-2-yl]methyl acetate?

[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[4-(4-methoxyphenyl)-9,10-dioxoanthracen-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 644.63 g/mol, XLogP of 3.94, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[4-(4-methoxyphenyl)-9,10-dioxoanthracen-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 71714138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).