3,5,6-trihydroxy-4-oxo-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-1,9a-dihydrobenzo[7]annulene-8-carboxylic acid

C21H18O10 — CID 66694407

IUPAC3,5,6-trihydroxy-4-oxo-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-1,9a-dihydrobenzo[7]annulene-8-carboxylic acid
SMILESO=C(O)C1=CC2C(=C(O)C(O)=C1)C(=O)C(O)=CC2[C@H]1Oc2cc(O)cc(O)c2C[C@H]1O
InChIInChI=1S/C21H18O10/c22-8-3-12(23)11-6-15(26)20(31-16(11)4-8)10-5-14(25)19(28)17-9(10)1-7(21(29)30)2-13(24)18(17)27/h1-5,9-10,15,20,22-27H,6H2,(H,29,30)/t9?,10?,15-,20-/m1/s1
InChIKeyIKVKZUQOBSEWTK-SMPZBHIISA-N
MW430.37 g/mol
LogP1.30
Rot. Bonds2

About 3,5,6-trihydroxy-4-oxo-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-1,9a-dihydrobenzo[7]annulene-8-carboxylic acid

3,5,6-trihydroxy-4-oxo-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-1,9a-dihydrobenzo[7]annulene-8-carboxylic acid (PubChem CID 66694407) has the molecular formula C21H18O10 and a molecular weight of 430.37 g/mol. Its IUPAC name is 3,5,6-trihydroxy-4-oxo-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-1,9a-dihydrobenzo[7]annulene-8-carboxylic acid.

Molecular Properties

Compound Name3,5,6-trihydroxy-4-oxo-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-1,9a-dihydrobenzo[7]annulene-8-carboxylic acid
PubChem CID66694407
Molecular FormulaC21H18O10
Molecular Weight430.37 g/mol
Exact Mass430.09
IUPAC Name3,5,6-trihydroxy-4-oxo-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-1,9a-dihydrobenzo[7]annulene-8-carboxylic acid
SMILESO=C(O)C1=CC2C(=C(O)C(O)=C1)C(=O)C(O)=CC2[C@H]1Oc2cc(O)cc(O)c2C[C@H]1O
InChIInChI=1S/C21H18O10/c22-8-3-12(23)11-6-15(26)20(31-16(11)4-8)10-5-14(25)19(28)17-9(10)1-7(21(29)30)2-13(24)18(17)27/h1-5,9-10,15,20,22-27H,6H2,(H,29,30)/t9?,10?,15-,20-/m1/s1
InChIKeyIKVKZUQOBSEWTK-SMPZBHIISA-N
XLogP1.30
TPSA184.98 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.37
LogP ≤ 51.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze 3,5,6-trihydroxy-4-oxo-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-1,9a-dihydrobenzo[7]annulene-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5,6-trihydroxy-4-oxo-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-1,9a-dihydrobenzo[7]annulene-8-carboxylic acid?
The IUPAC name of 3,5,6-trihydroxy-4-oxo-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-1,9a-dihydrobenzo[7]annulene-8-carboxylic acid (CID 66694407) is 3,5,6-trihydroxy-4-oxo-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-1,9a-dihydrobenzo[7]annulene-8-carboxylic acid.
What is the SMILES notation for 3,5,6-trihydroxy-4-oxo-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-1,9a-dihydrobenzo[7]annulene-8-carboxylic acid?
The canonical SMILES for 3,5,6-trihydroxy-4-oxo-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-1,9a-dihydrobenzo[7]annulene-8-carboxylic acid is O=C(O)C1=CC2C(=C(O)C(O)=C1)C(=O)C(O)=CC2[C@H]1Oc2cc(O)cc(O)c2C[C@H]1O.
What is the InChIKey of 3,5,6-trihydroxy-4-oxo-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-1,9a-dihydrobenzo[7]annulene-8-carboxylic acid?
The InChIKey is IKVKZUQOBSEWTK-SMPZBHIISA-N. The full InChI is InChI=1S/C21H18O10/c22-8-3-12(23)11-6-15(26)20(31-16(11)4-8)10-5-14(25)19(28)17-9(10)1-7(21(29)30)2-13(24)18(17)27/h1-5,9-10,15,20,22-27H,6H2,(H,29,30)/t9?,10?,15-,20-/m1/s1.
What are the key properties of 3,5,6-trihydroxy-4-oxo-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-1,9a-dihydrobenzo[7]annulene-8-carboxylic acid?
3,5,6-trihydroxy-4-oxo-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-1,9a-dihydrobenzo[7]annulene-8-carboxylic acid has a molecular weight of 430.37 g/mol, XLogP of 1.30, 2 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6-trihydroxy-4-oxo-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-1,9a-dihydrobenzo[7]annulene-8-carboxylic acid is sourced from PubChem (CID 66694407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).