5-[(3R)-3,5,7-trihydroxy-3,4-dihydrochromen-2-ylidene]cyclohexane-1,2,3-trione

C15H12O7 — CID 91070591

IUPAC5-[(3R)-3,5,7-trihydroxy-3,4-dihydrochromen-2-ylidene]cyclohexane-1,2,3-trione
SMILESO=C1CC(=C2Oc3cc(O)cc(O)c3C[C@H]2O)CC(=O)C1=O
InChIInChI=1S/C15H12O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h3-4,12,16-17,20H,1-2,5H2/t12-/m1/s1
InChIKeyMPLXRYXMGQIBAR-GFCCVEGCSA-N
MW304.25 g/mol
LogP0.15
Rot. Bonds

About 5-[(3R)-3,5,7-trihydroxy-3,4-dihydrochromen-2-ylidene]cyclohexane-1,2,3-trione

5-[(3R)-3,5,7-trihydroxy-3,4-dihydrochromen-2-ylidene]cyclohexane-1,2,3-trione (PubChem CID 91070591) has the molecular formula C15H12O7 and a molecular weight of 304.25 g/mol. Its IUPAC name is 5-[(3R)-3,5,7-trihydroxy-3,4-dihydrochromen-2-ylidene]cyclohexane-1,2,3-trione.

Molecular Properties

Compound Name5-[(3R)-3,5,7-trihydroxy-3,4-dihydrochromen-2-ylidene]cyclohexane-1,2,3-trione
PubChem CID91070591
Molecular FormulaC15H12O7
Molecular Weight304.25 g/mol
Exact Mass304.06
IUPAC Name5-[(3R)-3,5,7-trihydroxy-3,4-dihydrochromen-2-ylidene]cyclohexane-1,2,3-trione
SMILESO=C1CC(=C2Oc3cc(O)cc(O)c3C[C@H]2O)CC(=O)C1=O
InChIInChI=1S/C15H12O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h3-4,12,16-17,20H,1-2,5H2/t12-/m1/s1
InChIKeyMPLXRYXMGQIBAR-GFCCVEGCSA-N
XLogP0.15
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

6,8-dihydroxy-3-methyl-3,9-dihydro-2H-cyclopenta[b]chromen-1-one
CID 102199129
2-(5,7-dihydroxy-2-oxo-3,4-dihydrochromen-3-yl)acetic acid
CID 146197616
2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 1203
butanedioic acid;bis((2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol)
CID 175541831
butanedioic acid;(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 175541834
benzene-1,3,5-triol;(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 68742693
(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-one
CID 70318924
actinium;(2S,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 59086270
(2S,3S)-2-(3-hydroxy-4-methylphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 126500545
3,4,5,6-tetrahydroxy-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-7-one
CID 101409819
5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 932
8-hydroxy-4,6-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]naphthalene-1,2-dione
CID 102571925

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3,5,7-trihydroxy-3,4-dihydrochromen-2-ylidene]cyclohexane-1,2,3-trione?
The IUPAC name of 5-[(3R)-3,5,7-trihydroxy-3,4-dihydrochromen-2-ylidene]cyclohexane-1,2,3-trione (CID 91070591) is 5-[(3R)-3,5,7-trihydroxy-3,4-dihydrochromen-2-ylidene]cyclohexane-1,2,3-trione.
What is the SMILES notation for 5-[(3R)-3,5,7-trihydroxy-3,4-dihydrochromen-2-ylidene]cyclohexane-1,2,3-trione?
The canonical SMILES for 5-[(3R)-3,5,7-trihydroxy-3,4-dihydrochromen-2-ylidene]cyclohexane-1,2,3-trione is O=C1CC(=C2Oc3cc(O)cc(O)c3C[C@H]2O)CC(=O)C1=O.
What is the InChIKey of 5-[(3R)-3,5,7-trihydroxy-3,4-dihydrochromen-2-ylidene]cyclohexane-1,2,3-trione?
The InChIKey is MPLXRYXMGQIBAR-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H12O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h3-4,12,16-17,20H,1-2,5H2/t12-/m1/s1.
What are the key properties of 5-[(3R)-3,5,7-trihydroxy-3,4-dihydrochromen-2-ylidene]cyclohexane-1,2,3-trione?
5-[(3R)-3,5,7-trihydroxy-3,4-dihydrochromen-2-ylidene]cyclohexane-1,2,3-trione has a molecular weight of 304.25 g/mol, XLogP of 0.15, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3,5,7-trihydroxy-3,4-dihydrochromen-2-ylidene]cyclohexane-1,2,3-trione is sourced from PubChem (CID 91070591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).