(2S,3'S)-3',4',9',10-tetrahydroxy-7'-methoxy-7-methylspiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-5',8',9-trione

C25H18O11 — CID 162917754

About (2S,3'S)-3',4',9',10-tetrahydroxy-7'-methoxy-7-methylspiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-5',8',9-trione

(2S,3'S)-3',4',9',10-tetrahydroxy-7'-methoxy-7-methylspiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-5',8',9-trione (PubChem CID 162917754) has the molecular formula C25H18O11 and a molecular weight of 494.41 g/mol. Its IUPAC name is (2S,3'S)-3',4',9',10-tetrahydroxy-7'-methoxy-7-methylspiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-5',8',9-trione.

Molecular Properties

• Compound Name: (2S,3'S)-3',4',9',10-tetrahydroxy-7'-methoxy-7-methylspiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-5',8',9-trione
• PubChem CID: 162917754
• Molecular Formula: C25H18O11
• Molecular Weight: 494.41 g/mol
• Exact Mass: 494.08
• IUPAC Name: (2S,3'S)-3',4',9',10-tetrahydroxy-7'-methoxy-7-methylspiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-5',8',9-trione
• SMILES: COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)O[C@@]1(CCc2cc4cc(C)oc(=O)c4c(O)c2O1)[C@H]3O
• InChI: InChI=1S/C25H18O11/c1-8-5-10-6-9-3-4-25(35-21(9)19(29)13(10)24(32)34-8)23(31)16-18(28)14-11(26)7-12(33-2)17(27)15(14)20(30)22(16)36-25/h5-7,23,28-31H,3-4H2,1-2H3/t23-,25-/m0/s1
• InChIKey: KUSFUBHVCWOKRQ-ZCYQVOJMSA-N
• XLogP: 2.27
• TPSA: 172.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.41
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3'S)-3',4',9',10-tetrahydroxy-7'-methoxy-7-methylspiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-5',8',9-trione?

The IUPAC name of (2S,3'S)-3',4',9',10-tetrahydroxy-7'-methoxy-7-methylspiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-5',8',9-trione (CID 162917754) is (2S,3'S)-3',4',9',10-tetrahydroxy-7'-methoxy-7-methylspiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-5',8',9-trione.

What is the SMILES notation for (2S,3'S)-3',4',9',10-tetrahydroxy-7'-methoxy-7-methylspiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-5',8',9-trione?

The canonical SMILES for (2S,3'S)-3',4',9',10-tetrahydroxy-7'-methoxy-7-methylspiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-5',8',9-trione is COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)O[C@@]1(CCc2cc4cc(C)oc(=O)c4c(O)c2O1)[C@H]3O.

What is the InChIKey of (2S,3'S)-3',4',9',10-tetrahydroxy-7'-methoxy-7-methylspiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-5',8',9-trione?

The InChIKey is KUSFUBHVCWOKRQ-ZCYQVOJMSA-N. The full InChI is InChI=1S/C25H18O11/c1-8-5-10-6-9-3-4-25(35-21(9)19(29)13(10)24(32)34-8)23(31)16-18(28)14-11(26)7-12(33-2)17(27)15(14)20(30)22(16)36-25/h5-7,23,28-31H,3-4H2,1-2H3/t23-,25-/m0/s1.

What are the key properties of (2S,3'S)-3',4',9',10-tetrahydroxy-7'-methoxy-7-methylspiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-5',8',9-trione?

(2S,3'S)-3',4',9',10-tetrahydroxy-7'-methoxy-7-methylspiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-5',8',9-trione has a molecular weight of 494.41 g/mol, XLogP of 2.27, 1 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3'S)-3',4',9',10-tetrahydroxy-7'-methoxy-7-methylspiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-5',8',9-trione is sourced from PubChem (CID 162917754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).