(3R,4R)-3-[(3R,4S)-6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-3,4-dihydro-2H-benzo[h]chromene-4,8-diol

C41H40O9 — CID 162824921

IUPAC(3R,4R)-3-[(3R,4S)-6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-3,4-dihydro-2H-benzo[h]chromene-4,8-diol
SMILESCOc1cc2c(c3ccc(O)cc13)OC[C@@H]([C@@H]1COc3c(Cc4cc(O)ccc4-c4cccc(O)c4)cc(OC4CCCC4)cc3[C@H]1O)[C@H]2O
InChIInChI=1S/C41H40O9/c1-47-37-19-34-39(46)36(21-49-41(34)31-12-10-27(44)17-32(31)37)35-20-48-40-24(16-29(18-33(40)38(35)45)50-28-7-2-3-8-28)13-23-15-26(43)9-11-30(23)22-5-4-6-25(42)14-22/h4-6,9-12,14-19,28,35-36,38-39,42-46H,2-3,7-8,13,20-21H2,1H3/t35-,36-,38+,39-/m0/s1
InChIKeyUKJFAHKTHJQAHL-GKHAONLPSA-N
MW676.76 g/mol
LogP7.33
Rot. Bonds7

About (3R,4R)-3-[(3R,4S)-6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-3,4-dihydro-2H-benzo[h]chromene-4,8-diol

(3R,4R)-3-[(3R,4S)-6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-3,4-dihydro-2H-benzo[h]chromene-4,8-diol (PubChem CID 162824921) has the molecular formula C41H40O9 and a molecular weight of 676.76 g/mol. Its IUPAC name is (3R,4R)-3-[(3R,4S)-6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-3,4-dihydro-2H-benzo[h]chromene-4,8-diol.

Molecular Properties

Compound Name(3R,4R)-3-[(3R,4S)-6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-3,4-dihydro-2H-benzo[h]chromene-4,8-diol
PubChem CID162824921
Molecular FormulaC41H40O9
Molecular Weight676.76 g/mol
Exact Mass676.27
IUPAC Name(3R,4R)-3-[(3R,4S)-6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-3,4-dihydro-2H-benzo[h]chromene-4,8-diol
SMILESCOc1cc2c(c3ccc(O)cc13)OC[C@@H]([C@@H]1COc3c(Cc4cc(O)ccc4-c4cccc(O)c4)cc(OC4CCCC4)cc3[C@H]1O)[C@H]2O
InChIInChI=1S/C41H40O9/c1-47-37-19-34-39(46)36(21-49-41(34)31-12-10-27(44)17-32(31)37)35-20-48-40-24(16-29(18-33(40)38(35)45)50-28-7-2-3-8-28)13-23-15-26(43)9-11-30(23)22-5-4-6-25(42)14-22/h4-6,9-12,14-19,28,35-36,38-39,42-46H,2-3,7-8,13,20-21H2,1H3/t35-,36-,38+,39-/m0/s1
InChIKeyUKJFAHKTHJQAHL-GKHAONLPSA-N
XLogP7.33
TPSA138.07 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.76
LogP ≤ 57.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (3R,4R)-3-[(3R,4S)-6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-3,4-dihydro-2H-benzo[h]chromene-4,8-diol with MolForge

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Related Compounds

(3S,4S)-6-cyclopentyloxy-3-[(3R,4R)-6-cyclopentyloxy-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-4-ol
CID 162831766
6-cyclopentyloxy-3-[6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-4-(3-hydroxypropoxy)-2-(3-methoxypropyl)-3,4-dihydro-2H-benzo[h]chromen-8-ol
CID 163096984
3-[6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-4-[5-hydroxy-2-[2-(methylamino)ethylamino]cyclohexyl]oxy-6-methoxy-2-(3-methoxypropyl)-3,4-dihydro-2H-benzo[h]chromen-8-ol
CID 162960179
(2R,3R,4R)-3-[(3S,4S)-6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-4-[(1R,2S,5S)-5-hydroxy-2-[2-(methylamino)ethylamino]cyclohexyl]oxy-6-methoxy-2-(3-methoxypropyl)-3,4-dihydro-2H-benzo[h]chromen-8-ol
CID 162960180
(3S,4S)-6-cyclopentyloxy-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3-[(3R,4R)-4-hydroxy-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-3,4-dihydro-2H-chromen-4-ol
CID 162835552
(4S,5S,6R)-5-[(3R,4S)-6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-4-(3-methoxypropyl)-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),15,17-pentaene-6,16-diol
CID 162833621
5-[6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-4-(3-methoxypropyl)-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),15,17-pentaene-6,16-diol
CID 162833620
6-cyclopentyloxy-3-[6-cyclopentyloxy-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2-(3-methoxypropyl)-3,4-dihydro-2H-benzo[h]chromene-4,8-diol
CID 162936340
6-cyclohexyloxy-3-[4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-2-(3-methoxypropyl)-7-(methylaminomethyl)-3,4-dihydro-2H-chromen-4-ol
CID 162831226
3-[6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-7-[[2-(methylamino)ethylamino]methyl]-3,4-dihydro-2H-chromen-4-ol
CID 162833600
(2R,3R,4R)-3-[(3S,4S)-6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-4-[(2R)-4-hydroxy-1-[(1-hydroxycyclopentyl)amino]butan-2-yl]oxy-6-methoxy-2-(3-methoxypropyl)-3,4-dihydro-2H-benzo[h]chromen-8-ol
CID 162831664
6-cyclopentyloxy-3-[6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-4-[4-hydroxy-1-(methylamino)butan-2-yl]oxy-2-(3-methoxypropyl)-3,4-dihydro-2H-benzo[h]chromen-8-ol
CID 162983849

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[(3R,4S)-6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-3,4-dihydro-2H-benzo[h]chromene-4,8-diol?
The IUPAC name of (3R,4R)-3-[(3R,4S)-6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-3,4-dihydro-2H-benzo[h]chromene-4,8-diol (CID 162824921) is (3R,4R)-3-[(3R,4S)-6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-3,4-dihydro-2H-benzo[h]chromene-4,8-diol.
What is the SMILES notation for (3R,4R)-3-[(3R,4S)-6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-3,4-dihydro-2H-benzo[h]chromene-4,8-diol?
The canonical SMILES for (3R,4R)-3-[(3R,4S)-6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-3,4-dihydro-2H-benzo[h]chromene-4,8-diol is COc1cc2c(c3ccc(O)cc13)OC[C@@H]([C@@H]1COc3c(Cc4cc(O)ccc4-c4cccc(O)c4)cc(OC4CCCC4)cc3[C@H]1O)[C@H]2O.
What is the InChIKey of (3R,4R)-3-[(3R,4S)-6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-3,4-dihydro-2H-benzo[h]chromene-4,8-diol?
The InChIKey is UKJFAHKTHJQAHL-GKHAONLPSA-N. The full InChI is InChI=1S/C41H40O9/c1-47-37-19-34-39(46)36(21-49-41(34)31-12-10-27(44)17-32(31)37)35-20-48-40-24(16-29(18-33(40)38(35)45)50-28-7-2-3-8-28)13-23-15-26(43)9-11-30(23)22-5-4-6-25(42)14-22/h4-6,9-12,14-19,28,35-36,38-39,42-46H,2-3,7-8,13,20-21H2,1H3/t35-,36-,38+,39-/m0/s1.
What are the key properties of (3R,4R)-3-[(3R,4S)-6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-3,4-dihydro-2H-benzo[h]chromene-4,8-diol?
(3R,4R)-3-[(3R,4S)-6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-3,4-dihydro-2H-benzo[h]chromene-4,8-diol has a molecular weight of 676.76 g/mol, XLogP of 7.33, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[(3R,4S)-6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-3,4-dihydro-2H-benzo[h]chromene-4,8-diol is sourced from PubChem (CID 162824921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).