(3S,4S)-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3-[(2S,3R,4R)-4-hydroxy-6-methoxy-2-(3-methoxypropyl)-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-3,4-dihydro-2H-chromen-4-ol

C39H44O9 — CID 162851254

IUPAC(3S,4S)-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3-[(2S,3R,4R)-4-hydroxy-6-methoxy-2-(3-methoxypropyl)-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-3,4-dihydro-2H-chromen-4-ol
SMILESCCc1cc(-c2cccc(O)c2)c(Cc2cc(OC)cc3c2OC[C@H]([C@H]2[C@H](CCCOC)Oc4ccc(OC)cc4[C@@H]2O)[C@@H]3O)cc1O
InChIInChI=1S/C39H44O9/c1-5-22-17-29(23-8-6-9-26(40)15-23)24(18-33(22)41)14-25-16-28(46-4)20-31-37(42)32(21-47-39(25)31)36-35(10-7-13-44-2)48-34-12-11-27(45-3)19-30(34)38(36)43/h6,8-9,11-12,15-20,32,35-38,40-43H,5,7,10,13-14,21H2,1-4H3/t32-,35+,36+,37-,38+/m1/s1
InChIKeyXDOYMGFCWNKULI-MKWZCKROSA-N
MW656.77 g/mol
LogP6.51
Rot. Bonds11

About (3S,4S)-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3-[(2S,3R,4R)-4-hydroxy-6-methoxy-2-(3-methoxypropyl)-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-3,4-dihydro-2H-chromen-4-ol

(3S,4S)-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3-[(2S,3R,4R)-4-hydroxy-6-methoxy-2-(3-methoxypropyl)-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-3,4-dihydro-2H-chromen-4-ol (PubChem CID 162851254) has the molecular formula C39H44O9 and a molecular weight of 656.77 g/mol. Its IUPAC name is (3S,4S)-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3-[(2S,3R,4R)-4-hydroxy-6-methoxy-2-(3-methoxypropyl)-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-3,4-dihydro-2H-chromen-4-ol.

Molecular Properties

Compound Name(3S,4S)-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3-[(2S,3R,4R)-4-hydroxy-6-methoxy-2-(3-methoxypropyl)-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-3,4-dihydro-2H-chromen-4-ol
PubChem CID162851254
Molecular FormulaC39H44O9
Molecular Weight656.77 g/mol
Exact Mass656.30
IUPAC Name(3S,4S)-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3-[(2S,3R,4R)-4-hydroxy-6-methoxy-2-(3-methoxypropyl)-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-3,4-dihydro-2H-chromen-4-ol
SMILESCCc1cc(-c2cccc(O)c2)c(Cc2cc(OC)cc3c2OC[C@H]([C@H]2[C@H](CCCOC)Oc4ccc(OC)cc4[C@@H]2O)[C@@H]3O)cc1O
InChIInChI=1S/C39H44O9/c1-5-22-17-29(23-8-6-9-26(40)15-23)24(18-33(22)41)14-25-16-28(46-4)20-31-37(42)32(21-47-39(25)31)36-35(10-7-13-44-2)48-34-12-11-27(45-3)19-30(34)38(36)43/h6,8-9,11-12,15-20,32,35-38,40-43H,5,7,10,13-14,21H2,1-4H3/t32-,35+,36+,37-,38+/m1/s1
InChIKeyXDOYMGFCWNKULI-MKWZCKROSA-N
XLogP6.51
TPSA127.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.77
LogP ≤ 56.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S,4S)-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3-[(2S,3R,4R)-4-hydroxy-6-methoxy-2-(3-methoxypropyl)-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-3,4-dihydro-2H-chromen-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3-[(2S,3R,4R)-4-hydroxy-6-methoxy-2-(3-methoxypropyl)-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-3,4-dihydro-2H-chromen-4-ol?
The IUPAC name of (3S,4S)-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3-[(2S,3R,4R)-4-hydroxy-6-methoxy-2-(3-methoxypropyl)-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-3,4-dihydro-2H-chromen-4-ol (CID 162851254) is (3S,4S)-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3-[(2S,3R,4R)-4-hydroxy-6-methoxy-2-(3-methoxypropyl)-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-3,4-dihydro-2H-chromen-4-ol.
What is the SMILES notation for (3S,4S)-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3-[(2S,3R,4R)-4-hydroxy-6-methoxy-2-(3-methoxypropyl)-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-3,4-dihydro-2H-chromen-4-ol?
The canonical SMILES for (3S,4S)-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3-[(2S,3R,4R)-4-hydroxy-6-methoxy-2-(3-methoxypropyl)-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-3,4-dihydro-2H-chromen-4-ol is CCc1cc(-c2cccc(O)c2)c(Cc2cc(OC)cc3c2OC[C@H]([C@H]2[C@H](CCCOC)Oc4ccc(OC)cc4[C@@H]2O)[C@@H]3O)cc1O.
What is the InChIKey of (3S,4S)-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3-[(2S,3R,4R)-4-hydroxy-6-methoxy-2-(3-methoxypropyl)-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-3,4-dihydro-2H-chromen-4-ol?
The InChIKey is XDOYMGFCWNKULI-MKWZCKROSA-N. The full InChI is InChI=1S/C39H44O9/c1-5-22-17-29(23-8-6-9-26(40)15-23)24(18-33(22)41)14-25-16-28(46-4)20-31-37(42)32(21-47-39(25)31)36-35(10-7-13-44-2)48-34-12-11-27(45-3)19-30(34)38(36)43/h6,8-9,11-12,15-20,32,35-38,40-43H,5,7,10,13-14,21H2,1-4H3/t32-,35+,36+,37-,38+/m1/s1.
What are the key properties of (3S,4S)-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3-[(2S,3R,4R)-4-hydroxy-6-methoxy-2-(3-methoxypropyl)-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-3,4-dihydro-2H-chromen-4-ol?
(3S,4S)-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3-[(2S,3R,4R)-4-hydroxy-6-methoxy-2-(3-methoxypropyl)-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-3,4-dihydro-2H-chromen-4-ol has a molecular weight of 656.77 g/mol, XLogP of 6.51, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3-[(2S,3R,4R)-4-hydroxy-6-methoxy-2-(3-methoxypropyl)-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-3,4-dihydro-2H-chromen-4-ol is sourced from PubChem (CID 162851254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).