(10S)-10-(3,4-dihydroxycyclohexa-2,4-dien-1-yl)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

C24H18O10 — CID 58307662

About (10S)-10-(3,4-dihydroxycyclohexa-2,4-dien-1-yl)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

(10S)-10-(3,4-dihydroxycyclohexa-2,4-dien-1-yl)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (PubChem CID 58307662) has the molecular formula C24H18O10 and a molecular weight of 466.40 g/mol. Its IUPAC name is (10S)-10-(3,4-dihydroxycyclohexa-2,4-dien-1-yl)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.

Molecular Properties

• Compound Name: (10S)-10-(3,4-dihydroxycyclohexa-2,4-dien-1-yl)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
• PubChem CID: 58307662
• Molecular Formula: C24H18O10
• Molecular Weight: 466.40 g/mol
• Exact Mass: 466.09
• IUPAC Name: (10S)-10-(3,4-dihydroxycyclohexa-2,4-dien-1-yl)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
• SMILES: O=C1C[C@@H](C2C=C(O)C(O)=CC2)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc23)O1
• InChI: InChI=1S/C24H18O10/c25-12-3-1-9(5-14(12)27)11-7-18(30)33-17-8-16(29)20-21(31)22(32)23(34-24(20)19(11)17)10-2-4-13(26)15(28)6-10/h2-6,8-9,11,25-29,32H,1,7H2/t9?,11-/m0/s1
• InChIKey: JCEFRPJQZYOAEY-UMJHXOGRSA-N
• XLogP: 3.58
• TPSA: 177.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.40
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10S)-10-(3,4-dihydroxycyclohexa-2,4-dien-1-yl)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

The IUPAC name of (10S)-10-(3,4-dihydroxycyclohexa-2,4-dien-1-yl)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (CID 58307662) is (10S)-10-(3,4-dihydroxycyclohexa-2,4-dien-1-yl)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.

What is the SMILES notation for (10S)-10-(3,4-dihydroxycyclohexa-2,4-dien-1-yl)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

The canonical SMILES for (10S)-10-(3,4-dihydroxycyclohexa-2,4-dien-1-yl)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is O=C1C[C@@H](C2C=C(O)C(O)=CC2)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc23)O1.

What is the InChIKey of (10S)-10-(3,4-dihydroxycyclohexa-2,4-dien-1-yl)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

The InChIKey is JCEFRPJQZYOAEY-UMJHXOGRSA-N. The full InChI is InChI=1S/C24H18O10/c25-12-3-1-9(5-14(12)27)11-7-18(30)33-17-8-16(29)20-21(31)22(32)23(34-24(20)19(11)17)10-2-4-13(26)15(28)6-10/h2-6,8-9,11,25-29,32H,1,7H2/t9?,11-/m0/s1.

What are the key properties of (10S)-10-(3,4-dihydroxycyclohexa-2,4-dien-1-yl)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

(10S)-10-(3,4-dihydroxycyclohexa-2,4-dien-1-yl)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione has a molecular weight of 466.40 g/mol, XLogP of 3.58, 2 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (10S)-10-(3,4-dihydroxycyclohexa-2,4-dien-1-yl)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is sourced from PubChem (CID 58307662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).