[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(6,7-dichloro-5,8-dihydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate

C25H24Cl2O14 — CID 163069182

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(6,7-dichloro-5,8-dihydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(6,7-dichloro-5,8-dihydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate (PubChem CID 163069182) has the molecular formula C25H24Cl2O14 and a molecular weight of 619.36 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(6,7-dichloro-5,8-dihydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(6,7-dichloro-5,8-dihydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate
• PubChem CID: 163069182
• Molecular Formula: C25H24Cl2O14
• Molecular Weight: 619.36 g/mol
• Exact Mass: 618.05
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(6,7-dichloro-5,8-dihydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@H](OC2=C(C)C(=O)c3c(O)c(Cl)c(Cl)c(O)c3C2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C25H24Cl2O14/c1-7-17(32)13-14(19(34)16(27)15(26)18(13)33)20(35)21(7)41-25-24(39-11(5)31)23(38-10(4)30)22(37-9(3)29)12(40-25)6-36-8(2)28/h12,22-25,33-34H,6H2,1-5H3/t12-,22-,23+,24-,25-/m1/s1
• InChIKey: KDAKZYMFENBLJN-PTOABSMPSA-N
• XLogP: 2.16
• TPSA: 198.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.36
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(6,7-dichloro-5,8-dihydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(6,7-dichloro-5,8-dihydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate (CID 163069182) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(6,7-dichloro-5,8-dihydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(6,7-dichloro-5,8-dihydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(6,7-dichloro-5,8-dihydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](OC2=C(C)C(=O)c3c(O)c(Cl)c(Cl)c(O)c3C2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(6,7-dichloro-5,8-dihydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate?

The InChIKey is KDAKZYMFENBLJN-PTOABSMPSA-N. The full InChI is InChI=1S/C25H24Cl2O14/c1-7-17(32)13-14(19(34)16(27)15(26)18(13)33)20(35)21(7)41-25-24(39-11(5)31)23(38-10(4)30)22(37-9(3)29)12(40-25)6-36-8(2)28/h12,22-25,33-34H,6H2,1-5H3/t12-,22-,23+,24-,25-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(6,7-dichloro-5,8-dihydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(6,7-dichloro-5,8-dihydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate has a molecular weight of 619.36 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(6,7-dichloro-5,8-dihydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 163069182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).