8-[4-hydroxy-2-[2-(3-hydroxyphenyl)ethyl]-6-methoxyphenyl]-7-methoxy-9,10-dihydrophenanthrene-2,5-diol

C30H28O6 — CID 102477417

IUPAC8-[4-hydroxy-2-[2-(3-hydroxyphenyl)ethyl]-6-methoxyphenyl]-7-methoxy-9,10-dihydrophenanthrene-2,5-diol
SMILESCOc1cc(O)cc(CCc2cccc(O)c2)c1-c1c(OC)cc(O)c2c1CCc1cc(O)ccc1-2
InChIInChI=1S/C30H28O6/c1-35-26-15-22(33)14-19(7-6-17-4-3-5-20(31)12-17)28(26)30-24-10-8-18-13-21(32)9-11-23(18)29(24)25(34)16-27(30)36-2/h3-5,9,11-16,31-34H,6-8,10H2,1-2H3
InChIKeyOCYNSEMFIBWAME-UHFFFAOYSA-N
MW484.55 g/mol
LogP5.74
Rot. Bonds6

About 8-[4-hydroxy-2-[2-(3-hydroxyphenyl)ethyl]-6-methoxyphenyl]-7-methoxy-9,10-dihydrophenanthrene-2,5-diol

8-[4-hydroxy-2-[2-(3-hydroxyphenyl)ethyl]-6-methoxyphenyl]-7-methoxy-9,10-dihydrophenanthrene-2,5-diol (PubChem CID 102477417) has the molecular formula C30H28O6 and a molecular weight of 484.55 g/mol. Its IUPAC name is 8-[4-hydroxy-2-[2-(3-hydroxyphenyl)ethyl]-6-methoxyphenyl]-7-methoxy-9,10-dihydrophenanthrene-2,5-diol.

Molecular Properties

Compound Name8-[4-hydroxy-2-[2-(3-hydroxyphenyl)ethyl]-6-methoxyphenyl]-7-methoxy-9,10-dihydrophenanthrene-2,5-diol
PubChem CID102477417
Molecular FormulaC30H28O6
Molecular Weight484.55 g/mol
Exact Mass484.19
IUPAC Name8-[4-hydroxy-2-[2-(3-hydroxyphenyl)ethyl]-6-methoxyphenyl]-7-methoxy-9,10-dihydrophenanthrene-2,5-diol
SMILESCOc1cc(O)cc(CCc2cccc(O)c2)c1-c1c(OC)cc(O)c2c1CCc1cc(O)ccc1-2
InChIInChI=1S/C30H28O6/c1-35-26-15-22(33)14-19(7-6-17-4-3-5-20(31)12-17)28(26)30-24-10-8-18-13-21(32)9-11-23(18)29(24)25(34)16-27(30)36-2/h3-5,9,11-16,31-34H,6-8,10H2,1-2H3
InChIKeyOCYNSEMFIBWAME-UHFFFAOYSA-N
XLogP5.74
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.55
LogP ≤ 55.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[4-hydroxy-2-[2-(3-hydroxyphenyl)ethyl]-6-methoxyphenyl]-7-methoxy-9,10-dihydrophenanthrene-2,5-diol?
The IUPAC name of 8-[4-hydroxy-2-[2-(3-hydroxyphenyl)ethyl]-6-methoxyphenyl]-7-methoxy-9,10-dihydrophenanthrene-2,5-diol (CID 102477417) is 8-[4-hydroxy-2-[2-(3-hydroxyphenyl)ethyl]-6-methoxyphenyl]-7-methoxy-9,10-dihydrophenanthrene-2,5-diol.
What is the SMILES notation for 8-[4-hydroxy-2-[2-(3-hydroxyphenyl)ethyl]-6-methoxyphenyl]-7-methoxy-9,10-dihydrophenanthrene-2,5-diol?
The canonical SMILES for 8-[4-hydroxy-2-[2-(3-hydroxyphenyl)ethyl]-6-methoxyphenyl]-7-methoxy-9,10-dihydrophenanthrene-2,5-diol is COc1cc(O)cc(CCc2cccc(O)c2)c1-c1c(OC)cc(O)c2c1CCc1cc(O)ccc1-2.
What is the InChIKey of 8-[4-hydroxy-2-[2-(3-hydroxyphenyl)ethyl]-6-methoxyphenyl]-7-methoxy-9,10-dihydrophenanthrene-2,5-diol?
The InChIKey is OCYNSEMFIBWAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28O6/c1-35-26-15-22(33)14-19(7-6-17-4-3-5-20(31)12-17)28(26)30-24-10-8-18-13-21(32)9-11-23(18)29(24)25(34)16-27(30)36-2/h3-5,9,11-16,31-34H,6-8,10H2,1-2H3.
What are the key properties of 8-[4-hydroxy-2-[2-(3-hydroxyphenyl)ethyl]-6-methoxyphenyl]-7-methoxy-9,10-dihydrophenanthrene-2,5-diol?
8-[4-hydroxy-2-[2-(3-hydroxyphenyl)ethyl]-6-methoxyphenyl]-7-methoxy-9,10-dihydrophenanthrene-2,5-diol has a molecular weight of 484.55 g/mol, XLogP of 5.74, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-hydroxy-2-[2-(3-hydroxyphenyl)ethyl]-6-methoxyphenyl]-7-methoxy-9,10-dihydrophenanthrene-2,5-diol is sourced from PubChem (CID 102477417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).