1,3,6-tris[(4-hydroxyphenyl)methyl]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol

C36H32O6 — CID 11563113

IUPAC1,3,6-tris[(4-hydroxyphenyl)methyl]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol
SMILESCOc1c(Cc2ccc(O)cc2)c(O)c(Cc2ccc(O)cc2)c2c1-c1cc(Cc3ccc(O)cc3)c(O)cc1CC2
InChIInChI=1S/C36H32O6/c1-42-36-32(18-23-6-13-28(39)14-7-23)35(41)31(17-22-4-11-27(38)12-5-22)29-15-8-24-20-33(40)25(19-30(24)34(29)36)16-21-2-9-26(37)10-3-21/h2-7,9-14,19-20,37-41H,8,15-18H2,1H3
InChIKeyJDKDUOZXOSMKTI-UHFFFAOYSA-N
MW560.65 g/mol
LogP6.76
Rot. Bonds7

About 1,3,6-tris[(4-hydroxyphenyl)methyl]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol

1,3,6-tris[(4-hydroxyphenyl)methyl]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol (PubChem CID 11563113) has the molecular formula C36H32O6 and a molecular weight of 560.65 g/mol. Its IUPAC name is 1,3,6-tris[(4-hydroxyphenyl)methyl]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol.

Molecular Properties

Compound Name1,3,6-tris[(4-hydroxyphenyl)methyl]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol
PubChem CID11563113
Molecular FormulaC36H32O6
Molecular Weight560.65 g/mol
Exact Mass560.22
IUPAC Name1,3,6-tris[(4-hydroxyphenyl)methyl]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol
SMILESCOc1c(Cc2ccc(O)cc2)c(O)c(Cc2ccc(O)cc2)c2c1-c1cc(Cc3ccc(O)cc3)c(O)cc1CC2
InChIInChI=1S/C36H32O6/c1-42-36-32(18-23-6-13-28(39)14-7-23)35(41)31(17-22-4-11-27(38)12-5-22)29-15-8-24-20-33(40)25(19-30(24)34(29)36)16-21-2-9-26(37)10-3-21/h2-7,9-14,19-20,37-41H,8,15-18H2,1H3
InChIKeyJDKDUOZXOSMKTI-UHFFFAOYSA-N
XLogP6.76
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.65
LogP ≤ 56.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

Cannabinol
CID 2543
4-Methoxy-9,10-Dihydrophenanthrene-2,7-Diol
CID 11390848
Lusianthridin
CID 442702
Vitisin A
CID 16131430
Longistyline C
CID 6446720
Epsilon-Viniferin
CID 5281728
2,7-Dihydroxy-4,6-dimethoxyphenanthrene
CID 44572330
6-Hydroxy-2,4,7-trimethoxyphenanthrene
CID 442694
cis-Miyabenol C
CID 5388319
Delta-Viniferin
CID 10095474
Epsilon-viniferin, (+)-
CID 5315233
3,3'-Dihydroxy-2,6-bis(4-hydroxybenzyl)-5-methoxybibenzyl
CID 11282492

Frequently Asked Questions

What is the IUPAC name of 1,3,6-tris[(4-hydroxyphenyl)methyl]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol?
The IUPAC name of 1,3,6-tris[(4-hydroxyphenyl)methyl]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol (CID 11563113) is 1,3,6-tris[(4-hydroxyphenyl)methyl]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol.
What is the SMILES notation for 1,3,6-tris[(4-hydroxyphenyl)methyl]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol?
The canonical SMILES for 1,3,6-tris[(4-hydroxyphenyl)methyl]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol is COc1c(Cc2ccc(O)cc2)c(O)c(Cc2ccc(O)cc2)c2c1-c1cc(Cc3ccc(O)cc3)c(O)cc1CC2.
What is the InChIKey of 1,3,6-tris[(4-hydroxyphenyl)methyl]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol?
The InChIKey is JDKDUOZXOSMKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32O6/c1-42-36-32(18-23-6-13-28(39)14-7-23)35(41)31(17-22-4-11-27(38)12-5-22)29-15-8-24-20-33(40)25(19-30(24)34(29)36)16-21-2-9-26(37)10-3-21/h2-7,9-14,19-20,37-41H,8,15-18H2,1H3.
What are the key properties of 1,3,6-tris[(4-hydroxyphenyl)methyl]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol?
1,3,6-tris[(4-hydroxyphenyl)methyl]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol has a molecular weight of 560.65 g/mol, XLogP of 6.76, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6-tris[(4-hydroxyphenyl)methyl]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol is sourced from PubChem (CID 11563113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).