[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1,3,6,7-tetrahydroxy-9-oxo-10H-anthracen-2-yl)oxy]oxan-3-yl] benzoate

C27H24O12 — CID 100938150

About [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1,3,6,7-tetrahydroxy-9-oxo-10H-anthracen-2-yl)oxy]oxan-3-yl] benzoate

[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1,3,6,7-tetrahydroxy-9-oxo-10H-anthracen-2-yl)oxy]oxan-3-yl] benzoate (PubChem CID 100938150) has the molecular formula C27H24O12 and a molecular weight of 540.48 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1,3,6,7-tetrahydroxy-9-oxo-10H-anthracen-2-yl)oxy]oxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1,3,6,7-tetrahydroxy-9-oxo-10H-anthracen-2-yl)oxy]oxan-3-yl] benzoate
• PubChem CID: 100938150
• Molecular Formula: C27H24O12
• Molecular Weight: 540.48 g/mol
• Exact Mass: 540.13
• IUPAC Name: [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1,3,6,7-tetrahydroxy-9-oxo-10H-anthracen-2-yl)oxy]oxan-3-yl] benzoate
• SMILES: O=C(O[C@H]1[C@H](Oc2c(O)cc3c(c2O)C(=O)c2cc(O)c(O)cc2C3)O[C@H](CO)[C@@H](O)[C@@H]1O)c1ccccc1
• InChI: InChI=1S/C27H24O12/c28-10-18-21(33)23(35)25(38-26(36)11-4-2-1-3-5-11)27(37-18)39-24-17(31)8-13-6-12-7-15(29)16(30)9-14(12)20(32)19(13)22(24)34/h1-5,7-9,18,21,23,25,27-31,33-35H,6,10H2/t18-,21-,23+,25-,27+/m1/s1
• InChIKey: MHLKHVGXIZYUDD-UPMJOKTLSA-N
• XLogP: 0.69
• TPSA: 203.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	540.48
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1,3,6,7-tetrahydroxy-9-oxo-10H-anthracen-2-yl)oxy]oxan-3-yl] benzoate?

The IUPAC name of [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1,3,6,7-tetrahydroxy-9-oxo-10H-anthracen-2-yl)oxy]oxan-3-yl] benzoate (CID 100938150) is [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1,3,6,7-tetrahydroxy-9-oxo-10H-anthracen-2-yl)oxy]oxan-3-yl] benzoate.

What is the SMILES notation for [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1,3,6,7-tetrahydroxy-9-oxo-10H-anthracen-2-yl)oxy]oxan-3-yl] benzoate?

The canonical SMILES for [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1,3,6,7-tetrahydroxy-9-oxo-10H-anthracen-2-yl)oxy]oxan-3-yl] benzoate is O=C(O[C@H]1[C@H](Oc2c(O)cc3c(c2O)C(=O)c2cc(O)c(O)cc2C3)O[C@H](CO)[C@@H](O)[C@@H]1O)c1ccccc1.

What is the InChIKey of [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1,3,6,7-tetrahydroxy-9-oxo-10H-anthracen-2-yl)oxy]oxan-3-yl] benzoate?

The InChIKey is MHLKHVGXIZYUDD-UPMJOKTLSA-N. The full InChI is InChI=1S/C27H24O12/c28-10-18-21(33)23(35)25(38-26(36)11-4-2-1-3-5-11)27(37-18)39-24-17(31)8-13-6-12-7-15(29)16(30)9-14(12)20(32)19(13)22(24)34/h1-5,7-9,18,21,23,25,27-31,33-35H,6,10H2/t18-,21-,23+,25-,27+/m1/s1.

What are the key properties of [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1,3,6,7-tetrahydroxy-9-oxo-10H-anthracen-2-yl)oxy]oxan-3-yl] benzoate?

[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1,3,6,7-tetrahydroxy-9-oxo-10H-anthracen-2-yl)oxy]oxan-3-yl] benzoate has a molecular weight of 540.48 g/mol, XLogP of 0.69, 5 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1,3,6,7-tetrahydroxy-9-oxo-10H-anthracen-2-yl)oxy]oxan-3-yl] benzoate is sourced from PubChem (CID 100938150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).