(3R,6S)-2,3,6-trihydroxy-7-methoxy-1,8-diphenyloctane-4,5-dione

C21H24O6 — CID 54250401

IUPAC(3R,6S)-2,3,6-trihydroxy-7-methoxy-1,8-diphenyloctane-4,5-dione
SMILESCOC(Cc1ccccc1)[C@H](O)C(=O)C(=O)[C@H](O)C(O)Cc1ccccc1
InChIInChI=1S/C21H24O6/c1-27-17(13-15-10-6-3-7-11-15)19(24)21(26)20(25)18(23)16(22)12-14-8-4-2-5-9-14/h2-11,16-19,22-24H,12-13H2,1H3/t16?,17?,18-,19+/m1/s1
InChIKeyQWIHZYGPWKUCHY-GMNCBBECSA-N
MW372.42 g/mol
LogP0.71
Rot. Bonds10

About (3R,6S)-2,3,6-trihydroxy-7-methoxy-1,8-diphenyloctane-4,5-dione

(3R,6S)-2,3,6-trihydroxy-7-methoxy-1,8-diphenyloctane-4,5-dione (PubChem CID 54250401) has the molecular formula C21H24O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is (3R,6S)-2,3,6-trihydroxy-7-methoxy-1,8-diphenyloctane-4,5-dione.

Molecular Properties

Compound Name(3R,6S)-2,3,6-trihydroxy-7-methoxy-1,8-diphenyloctane-4,5-dione
PubChem CID54250401
Molecular FormulaC21H24O6
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name(3R,6S)-2,3,6-trihydroxy-7-methoxy-1,8-diphenyloctane-4,5-dione
SMILESCOC(Cc1ccccc1)[C@H](O)C(=O)C(=O)[C@H](O)C(O)Cc1ccccc1
InChIInChI=1S/C21H24O6/c1-27-17(13-15-10-6-3-7-11-15)19(24)21(26)20(25)18(23)16(22)12-14-8-4-2-5-9-14/h2-11,16-19,22-24H,12-13H2,1H3/t16?,17?,18-,19+/m1/s1
InChIKeyQWIHZYGPWKUCHY-GMNCBBECSA-N
XLogP0.71
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,6S)-2,3,6-trihydroxy-7-methoxy-1,8-diphenyloctane-4,5-dione with MolForge

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Launch Full Analysis

Related Compounds

methyl (3S)-2,3-dihydroxy-4-phenylbutanoate
CID 129084711
(3S,6R)-1-(4-chlorophenyl)-2,3,6,7-tetrahydroxy-8-phenyloctane-4,5-dione
CID 90985190
3-methoxy-4-phenylbutane-1,2-diol
CID 139743448
(2S,3R)-2,3-dihydroxy-4-phenylbutanoic acid
CID 123932531
(5R)-1-(4-chlorophenyl)-2,5,6-trihydroxy-7-phenylheptane-3,4-dione
CID 54060479
(3-methoxy-1-phenylpentan-2-yl) benzoate
CID 174910500
(2R)-2-methoxy-3-phenylpropanoic acid
CID 72942339
3-(2-hydroxypropoxy)-1-phenylbutan-2-ol
CID 19968656
[(2S,3S)-2-methoxy-3-methylhex-4-ynyl]benzene
CID 10821998
1-(4-iodophenyl)-3-methoxypentan-2-ol
CID 116710944
1-methoxy-1-(methylamino)-3-phenylpropan-2-ol
CID 155698723
methyl 3-hydroxy-4-methyl-5-phenylpentanoate
CID 13094778

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-2,3,6-trihydroxy-7-methoxy-1,8-diphenyloctane-4,5-dione?
The IUPAC name of (3R,6S)-2,3,6-trihydroxy-7-methoxy-1,8-diphenyloctane-4,5-dione (CID 54250401) is (3R,6S)-2,3,6-trihydroxy-7-methoxy-1,8-diphenyloctane-4,5-dione.
What is the SMILES notation for (3R,6S)-2,3,6-trihydroxy-7-methoxy-1,8-diphenyloctane-4,5-dione?
The canonical SMILES for (3R,6S)-2,3,6-trihydroxy-7-methoxy-1,8-diphenyloctane-4,5-dione is COC(Cc1ccccc1)[C@H](O)C(=O)C(=O)[C@H](O)C(O)Cc1ccccc1.
What is the InChIKey of (3R,6S)-2,3,6-trihydroxy-7-methoxy-1,8-diphenyloctane-4,5-dione?
The InChIKey is QWIHZYGPWKUCHY-GMNCBBECSA-N. The full InChI is InChI=1S/C21H24O6/c1-27-17(13-15-10-6-3-7-11-15)19(24)21(26)20(25)18(23)16(22)12-14-8-4-2-5-9-14/h2-11,16-19,22-24H,12-13H2,1H3/t16?,17?,18-,19+/m1/s1.
What are the key properties of (3R,6S)-2,3,6-trihydroxy-7-methoxy-1,8-diphenyloctane-4,5-dione?
(3R,6S)-2,3,6-trihydroxy-7-methoxy-1,8-diphenyloctane-4,5-dione has a molecular weight of 372.42 g/mol, XLogP of 0.71, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-2,3,6-trihydroxy-7-methoxy-1,8-diphenyloctane-4,5-dione is sourced from PubChem (CID 54250401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).