3,4,6-trihydroxy-1,7-bis[(3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-5-one

C29H24O12 — CID 58177506

About 3,4,6-trihydroxy-1,7-bis[(3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-5-one

3,4,6-trihydroxy-1,7-bis[(3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-5-one (PubChem CID 58177506) has the molecular formula C29H24O12 and a molecular weight of 564.50 g/mol. Its IUPAC name is 3,4,6-trihydroxy-1,7-bis[(3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-5-one.

Molecular Properties

• Compound Name: 3,4,6-trihydroxy-1,7-bis[(3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-5-one
• PubChem CID: 58177506
• Molecular Formula: C29H24O12
• Molecular Weight: 564.50 g/mol
• Exact Mass: 564.13
• IUPAC Name: 3,4,6-trihydroxy-1,7-bis[(3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-5-one
• SMILES: O=c1c(O)c(C2Oc3cc(O)cc(O)c3C[C@H]2O)ccc2c(C3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(O)c12
• InChI: InChI=1S/C29H24O12/c30-10-3-17(32)15-8-20(35)28(40-22(15)5-10)13-2-1-12-14(7-19(34)26(38)24(12)27(39)25(13)37)29-21(36)9-16-18(33)4-11(31)6-23(16)41-29/h1-7,20-21,28-36,38H,8-9H2,(H,37,39)/t20-,21-,28?,29?/m1/s1
• InChIKey: UXRMWRBWCAGDQB-SCIXCNGFSA-N
• XLogP: 2.21
• TPSA: 217.60 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	564.50
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	9
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 3,4,6-trihydroxy-1,7-bis[(3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-5-one?

The IUPAC name of 3,4,6-trihydroxy-1,7-bis[(3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-5-one (CID 58177506) is 3,4,6-trihydroxy-1,7-bis[(3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-5-one.

What is the SMILES notation for 3,4,6-trihydroxy-1,7-bis[(3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-5-one?

The canonical SMILES for 3,4,6-trihydroxy-1,7-bis[(3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-5-one is O=c1c(O)c(C2Oc3cc(O)cc(O)c3C[C@H]2O)ccc2c(C3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(O)c12.

What is the InChIKey of 3,4,6-trihydroxy-1,7-bis[(3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-5-one?

The InChIKey is UXRMWRBWCAGDQB-SCIXCNGFSA-N. The full InChI is InChI=1S/C29H24O12/c30-10-3-17(32)15-8-20(35)28(40-22(15)5-10)13-2-1-12-14(7-19(34)26(38)24(12)27(39)25(13)37)29-21(36)9-16-18(33)4-11(31)6-23(16)41-29/h1-7,20-21,28-36,38H,8-9H2,(H,37,39)/t20-,21-,28?,29?/m1/s1.

What are the key properties of 3,4,6-trihydroxy-1,7-bis[(3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-5-one?

3,4,6-trihydroxy-1,7-bis[(3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-5-one has a molecular weight of 564.50 g/mol, XLogP of 2.21, 2 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,6-trihydroxy-1,7-bis[(3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-5-one is sourced from PubChem (CID 58177506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).