1,3,6,7-tetrahydroxy-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-(1,4,8-trihydroxy-6-methoxy-9-oxoxanthen-2-yl)xanthen-9-one

C33H26O17 — CID 163015334

About 1,3,6,7-tetrahydroxy-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-(1,4,8-trihydroxy-6-methoxy-9-oxoxanthen-2-yl)xanthen-9-one

1,3,6,7-tetrahydroxy-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-(1,4,8-trihydroxy-6-methoxy-9-oxoxanthen-2-yl)xanthen-9-one (PubChem CID 163015334) has the molecular formula C33H26O17 and a molecular weight of 694.55 g/mol. Its IUPAC name is 1,3,6,7-tetrahydroxy-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-(1,4,8-trihydroxy-6-methoxy-9-oxoxanthen-2-yl)xanthen-9-one.

Molecular Properties

• Compound Name: 1,3,6,7-tetrahydroxy-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-(1,4,8-trihydroxy-6-methoxy-9-oxoxanthen-2-yl)xanthen-9-one
• PubChem CID: 163015334
• Molecular Formula: C33H26O17
• Molecular Weight: 694.55 g/mol
• Exact Mass: 694.12
• IUPAC Name: 1,3,6,7-tetrahydroxy-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-(1,4,8-trihydroxy-6-methoxy-9-oxoxanthen-2-yl)xanthen-9-one
• SMILES: COc1cc(O)c2c(=O)c3c(O)c(-c4c(O)c([C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@H]5O)c(O)c5c(=O)c6cc(O)c(O)cc6oc45)cc(O)c3oc2c1
• InChI: InChI=1S/C33H26O17/c1-47-8-2-13(37)19-16(3-8)49-31-14(38)5-10(24(40)20(31)27(19)43)18-26(42)22(33-30(46)29(45)25(41)17(7-34)50-33)28(44)21-23(39)9-4-11(35)12(36)6-15(9)48-32(18)21/h2-6,17,25,29-30,33-38,40-42,44-46H,7H2,1H3/t17-,25+,29-,30-,33-/m1/s1
• InChIKey: GNMLPEJAIRBAAO-CTPUBNARSA-N
• XLogP: 1.34
• TPSA: 301.41 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	694.55
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3,6,7-tetrahydroxy-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-(1,4,8-trihydroxy-6-methoxy-9-oxoxanthen-2-yl)xanthen-9-one?

The IUPAC name of 1,3,6,7-tetrahydroxy-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-(1,4,8-trihydroxy-6-methoxy-9-oxoxanthen-2-yl)xanthen-9-one (CID 163015334) is 1,3,6,7-tetrahydroxy-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-(1,4,8-trihydroxy-6-methoxy-9-oxoxanthen-2-yl)xanthen-9-one.

What is the SMILES notation for 1,3,6,7-tetrahydroxy-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-(1,4,8-trihydroxy-6-methoxy-9-oxoxanthen-2-yl)xanthen-9-one?

The canonical SMILES for 1,3,6,7-tetrahydroxy-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-(1,4,8-trihydroxy-6-methoxy-9-oxoxanthen-2-yl)xanthen-9-one is COc1cc(O)c2c(=O)c3c(O)c(-c4c(O)c([C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@H]5O)c(O)c5c(=O)c6cc(O)c(O)cc6oc45)cc(O)c3oc2c1.

What is the InChIKey of 1,3,6,7-tetrahydroxy-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-(1,4,8-trihydroxy-6-methoxy-9-oxoxanthen-2-yl)xanthen-9-one?

The InChIKey is GNMLPEJAIRBAAO-CTPUBNARSA-N. The full InChI is InChI=1S/C33H26O17/c1-47-8-2-13(37)19-16(3-8)49-31-14(38)5-10(24(40)20(31)27(19)43)18-26(42)22(33-30(46)29(45)25(41)17(7-34)50-33)28(44)21-23(39)9-4-11(35)12(36)6-15(9)48-32(18)21/h2-6,17,25,29-30,33-38,40-42,44-46H,7H2,1H3/t17-,25+,29-,30-,33-/m1/s1.

What are the key properties of 1,3,6,7-tetrahydroxy-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-(1,4,8-trihydroxy-6-methoxy-9-oxoxanthen-2-yl)xanthen-9-one?

1,3,6,7-tetrahydroxy-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-(1,4,8-trihydroxy-6-methoxy-9-oxoxanthen-2-yl)xanthen-9-one has a molecular weight of 694.55 g/mol, XLogP of 1.34, 4 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,6,7-tetrahydroxy-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-(1,4,8-trihydroxy-6-methoxy-9-oxoxanthen-2-yl)xanthen-9-one is sourced from PubChem (CID 163015334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).