4,9-dimethoxyphenanthrene-2,3,5-triol

C16H14O5 — CID 24762428

IUPAC4,9-dimethoxyphenanthrene-2,3,5-triol
SMILESCOc1cc2cc(O)c(O)c(OC)c2c2c(O)cccc12
InChIInChI=1S/C16H14O5/c1-20-12-7-8-6-11(18)15(19)16(21-2)13(8)14-9(12)4-3-5-10(14)17/h3-7,17-19H,1-2H3
InChIKeyGSABLXRGQAKZDS-UHFFFAOYSA-N
MW286.28 g/mol
LogP3.13
Rot. Bonds2

About 4,9-dimethoxyphenanthrene-2,3,5-triol

4,9-dimethoxyphenanthrene-2,3,5-triol (PubChem CID 24762428) has the molecular formula C16H14O5 and a molecular weight of 286.28 g/mol. Its IUPAC name is 4,9-dimethoxyphenanthrene-2,3,5-triol.

Molecular Properties

Compound Name4,9-dimethoxyphenanthrene-2,3,5-triol
PubChem CID24762428
Molecular FormulaC16H14O5
Molecular Weight286.28 g/mol
Exact Mass286.08
IUPAC Name4,9-dimethoxyphenanthrene-2,3,5-triol
SMILESCOc1cc2cc(O)c(O)c(OC)c2c2c(O)cccc12
InChIInChI=1S/C16H14O5/c1-20-12-7-8-6-11(18)15(19)16(21-2)13(8)14-9(12)4-3-5-10(14)17/h3-7,17-19H,1-2H3
InChIKeyGSABLXRGQAKZDS-UHFFFAOYSA-N
XLogP3.13
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,9-dimethoxyphenanthrene-2,3,5-triol?
The IUPAC name of 4,9-dimethoxyphenanthrene-2,3,5-triol (CID 24762428) is 4,9-dimethoxyphenanthrene-2,3,5-triol.
What is the SMILES notation for 4,9-dimethoxyphenanthrene-2,3,5-triol?
The canonical SMILES for 4,9-dimethoxyphenanthrene-2,3,5-triol is COc1cc2cc(O)c(O)c(OC)c2c2c(O)cccc12.
What is the InChIKey of 4,9-dimethoxyphenanthrene-2,3,5-triol?
The InChIKey is GSABLXRGQAKZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O5/c1-20-12-7-8-6-11(18)15(19)16(21-2)13(8)14-9(12)4-3-5-10(14)17/h3-7,17-19H,1-2H3.
What are the key properties of 4,9-dimethoxyphenanthrene-2,3,5-triol?
4,9-dimethoxyphenanthrene-2,3,5-triol has a molecular weight of 286.28 g/mol, XLogP of 3.13, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-dimethoxyphenanthrene-2,3,5-triol is sourced from PubChem (CID 24762428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).