(3R,4S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4,9,11-triol

C26H26O8 — CID 162861385

IUPAC(3R,4S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4,9,11-triol
SMILESCOc1cc([C@@H]2COc3cc(O)c4c(c3[C@H]2O)CCc2c(OC)cc(O)cc2-4)cc(OC)c1O
InChIInChI=1S/C26H26O8/c1-31-19-9-13(27)8-16-14(19)4-5-15-23(16)18(28)10-20-24(15)25(29)17(11-34-20)12-6-21(32-2)26(30)22(7-12)33-3/h6-10,17,25,27-30H,4-5,11H2,1-3H3/t17-,25-/m0/s1
InChIKeyZGGKRHUVAUUVSM-GKVSMKOHSA-N
MW466.49 g/mol
LogP3.80
Rot. Bonds4

About (3R,4S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4,9,11-triol

(3R,4S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4,9,11-triol (PubChem CID 162861385) has the molecular formula C26H26O8 and a molecular weight of 466.49 g/mol. Its IUPAC name is (3R,4S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4,9,11-triol.

Molecular Properties

Compound Name(3R,4S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4,9,11-triol
PubChem CID162861385
Molecular FormulaC26H26O8
Molecular Weight466.49 g/mol
Exact Mass466.16
IUPAC Name(3R,4S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4,9,11-triol
SMILESCOc1cc([C@@H]2COc3cc(O)c4c(c3[C@H]2O)CCc2c(OC)cc(O)cc2-4)cc(OC)c1O
InChIInChI=1S/C26H26O8/c1-31-19-9-13(27)8-16-14(19)4-5-15-23(16)18(28)10-20-24(15)25(29)17(11-34-20)12-6-21(32-2)26(30)22(7-12)33-3/h6-10,17,25,27-30H,4-5,11H2,1-3H3/t17-,25-/m0/s1
InChIKeyZGGKRHUVAUUVSM-GKVSMKOHSA-N
XLogP3.80
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3R,4S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4,9,11-triol with MolForge

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Related Compounds

(3R,4S)-3-[4-hydroxy-3-(3-hydroxypropoxy)-5-methoxyphenyl]-7-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4,9-diol
CID 162829232
(3S,4S)-4-(3-cyclopentyloxy-4-hydroxy-5-methoxyphenyl)-15-methoxy-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12(20),13,15-hexaene-3,13-diol
CID 163076102
3-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-9-(methylaminomethoxy)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-4-ol
CID 163089967
3-(4-hydroxy-3,5-dimethoxyphenyl)-9-(3-hydroxypropoxy)-7-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-4-ol
CID 162941550
(3S,4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-15-[[3-(hydroxymethyl)phenyl]methoxy]-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12(20),13,15-hexaene-3,13-diol
CID 162984248
4-(4-hydroxy-3,5-dimethoxyphenyl)-15-methoxy-13-[(2-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-quinolin-8a-yl)oxy]-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaene-3,11-diol
CID 163085559
(3S,4R,11R)-11-[(cyclohexylamino)methyl]-13-(ethylaminomethoxy)-4-(4-hydroxy-3,5-dimethoxyphenyl)-15-methoxy-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaen-3-ol
CID 163085589
(3S,4R)-13-(ethylaminomethoxy)-4-[4-hydroxy-3-(3-hydroxypropoxy)-5-methoxyphenyl]-15-methoxy-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaen-3-ol
CID 162852213
(3S,4R,11R)-13-(ethylaminomethoxy)-4-(4-hydroxy-3,5-dimethoxyphenyl)-15-[2-(methylamino)ethoxy]-11-(methylaminomethyl)-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaen-3-ol
CID 162823472
7-[6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-3-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 162854280
(3S,4R,11S)-13-(ethylaminomethoxy)-4-[4-hydroxy-3-[(2S)-3-hydroxy-2-(1-phenylcyclohexyl)propoxy]-5-methoxyphenyl]-15-methoxy-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaene-3,11-diol
CID 162837299
5-[7-hydroxy-4-(4-hydroxyphenyl)-6-methyl-3,4-dihydro-2H-chromen-3-yl]-3-methoxybenzene-1,2-diol
CID 130286345

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4,9,11-triol?
The IUPAC name of (3R,4S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4,9,11-triol (CID 162861385) is (3R,4S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4,9,11-triol.
What is the SMILES notation for (3R,4S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4,9,11-triol?
The canonical SMILES for (3R,4S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4,9,11-triol is COc1cc([C@@H]2COc3cc(O)c4c(c3[C@H]2O)CCc2c(OC)cc(O)cc2-4)cc(OC)c1O.
What is the InChIKey of (3R,4S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4,9,11-triol?
The InChIKey is ZGGKRHUVAUUVSM-GKVSMKOHSA-N. The full InChI is InChI=1S/C26H26O8/c1-31-19-9-13(27)8-16-14(19)4-5-15-23(16)18(28)10-20-24(15)25(29)17(11-34-20)12-6-21(32-2)26(30)22(7-12)33-3/h6-10,17,25,27-30H,4-5,11H2,1-3H3/t17-,25-/m0/s1.
What are the key properties of (3R,4S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4,9,11-triol?
(3R,4S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4,9,11-triol has a molecular weight of 466.49 g/mol, XLogP of 3.80, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4,9,11-triol is sourced from PubChem (CID 162861385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).