[1-(3,4-dihydronaphthalen-2-yl)-5-hydroxy-4-(hydroxymethyl)-6-[[3-(hydroxymethyl)phenyl]methyl]-9,10-dioxo-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate

C41H38O12 — CID 163100382

About [1-(3,4-dihydronaphthalen-2-yl)-5-hydroxy-4-(hydroxymethyl)-6-[[3-(hydroxymethyl)phenyl]methyl]-9,10-dioxo-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate

[1-(3,4-dihydronaphthalen-2-yl)-5-hydroxy-4-(hydroxymethyl)-6-[[3-(hydroxymethyl)phenyl]methyl]-9,10-dioxo-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate (PubChem CID 163100382) has the molecular formula C41H38O12 and a molecular weight of 722.74 g/mol. Its IUPAC name is [1-(3,4-dihydronaphthalen-2-yl)-5-hydroxy-4-(hydroxymethyl)-6-[[3-(hydroxymethyl)phenyl]methyl]-9,10-dioxo-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate.

Molecular Properties

• Compound Name: [1-(3,4-dihydronaphthalen-2-yl)-5-hydroxy-4-(hydroxymethyl)-6-[[3-(hydroxymethyl)phenyl]methyl]-9,10-dioxo-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate
• PubChem CID: 163100382
• Molecular Formula: C41H38O12
• Molecular Weight: 722.74 g/mol
• Exact Mass: 722.24
• IUPAC Name: [1-(3,4-dihydronaphthalen-2-yl)-5-hydroxy-4-(hydroxymethyl)-6-[[3-(hydroxymethyl)phenyl]methyl]-9,10-dioxo-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate
• SMILES: CC(=O)Oc1cc(CO)c2c(c1C1=Cc3ccccc3CC1)C(=O)c1cc(O[C@H]3O[C@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(Cc3cccc(CO)c3)c(O)c1C2=O
• InChI: InChI=1S/C41H38O12/c1-19-35(45)39(49)40(50)41(51-19)53-29-16-28-33(36(46)27(29)13-21-6-5-7-22(12-21)17-42)38(48)32-26(18-43)15-30(52-20(2)44)31(34(32)37(28)47)25-11-10-23-8-3-4-9-24(23)14-25/h3-9,12,14-16,19,35,39-43,45-46,49-50H,10-11,13,17-18H2,1-2H3/t19-,35-,39-,40-,41-/m1/s1
• InChIKey: XURYDDRPTBJKBZ-PEYAFYHESA-N
• XLogP: 3.36
• TPSA: 200.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	722.74
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dihydronaphthalen-2-yl)-5-hydroxy-4-(hydroxymethyl)-6-[[3-(hydroxymethyl)phenyl]methyl]-9,10-dioxo-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate?

The IUPAC name of [1-(3,4-dihydronaphthalen-2-yl)-5-hydroxy-4-(hydroxymethyl)-6-[[3-(hydroxymethyl)phenyl]methyl]-9,10-dioxo-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate (CID 163100382) is [1-(3,4-dihydronaphthalen-2-yl)-5-hydroxy-4-(hydroxymethyl)-6-[[3-(hydroxymethyl)phenyl]methyl]-9,10-dioxo-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate.

What is the SMILES notation for [1-(3,4-dihydronaphthalen-2-yl)-5-hydroxy-4-(hydroxymethyl)-6-[[3-(hydroxymethyl)phenyl]methyl]-9,10-dioxo-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate?

The canonical SMILES for [1-(3,4-dihydronaphthalen-2-yl)-5-hydroxy-4-(hydroxymethyl)-6-[[3-(hydroxymethyl)phenyl]methyl]-9,10-dioxo-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate is CC(=O)Oc1cc(CO)c2c(c1C1=Cc3ccccc3CC1)C(=O)c1cc(O[C@H]3O[C@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(Cc3cccc(CO)c3)c(O)c1C2=O.

What is the InChIKey of [1-(3,4-dihydronaphthalen-2-yl)-5-hydroxy-4-(hydroxymethyl)-6-[[3-(hydroxymethyl)phenyl]methyl]-9,10-dioxo-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate?

The InChIKey is XURYDDRPTBJKBZ-PEYAFYHESA-N. The full InChI is InChI=1S/C41H38O12/c1-19-35(45)39(49)40(50)41(51-19)53-29-16-28-33(36(46)27(29)13-21-6-5-7-22(12-21)17-42)38(48)32-26(18-43)15-30(52-20(2)44)31(34(32)37(28)47)25-11-10-23-8-3-4-9-24(23)14-25/h3-9,12,14-16,19,35,39-43,45-46,49-50H,10-11,13,17-18H2,1-2H3/t19-,35-,39-,40-,41-/m1/s1.

What are the key properties of [1-(3,4-dihydronaphthalen-2-yl)-5-hydroxy-4-(hydroxymethyl)-6-[[3-(hydroxymethyl)phenyl]methyl]-9,10-dioxo-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate?

[1-(3,4-dihydronaphthalen-2-yl)-5-hydroxy-4-(hydroxymethyl)-6-[[3-(hydroxymethyl)phenyl]methyl]-9,10-dioxo-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate has a molecular weight of 722.74 g/mol, XLogP of 3.36, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3,4-dihydronaphthalen-2-yl)-5-hydroxy-4-(hydroxymethyl)-6-[[3-(hydroxymethyl)phenyl]methyl]-9,10-dioxo-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate is sourced from PubChem (CID 163100382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).