1-(2,7-dihydroxy-4,6-dimethoxyphenanthren-1-yl)-4,6-dimethoxyphenanthrene-2,7-diol

C32H26O8 — CID 44600287

IUPAC1-(2,7-dihydroxy-4,6-dimethoxyphenanthren-1-yl)-4,6-dimethoxyphenanthrene-2,7-diol
SMILESCOc1cc2c(ccc3c(-c4c(O)cc(OC)c5c4ccc4cc(O)c(OC)cc45)c(O)cc(OC)c32)cc1O
InChIInChI=1S/C32H26O8/c1-37-25-11-19-15(9-21(25)33)5-7-17-29(19)27(39-3)13-23(35)31(17)32-18-8-6-16-10-22(34)26(38-2)12-20(16)30(18)28(40-4)14-24(32)36/h5-14,33-36H,1-4H3
InChIKeyYPXFNDKNNGQAKQ-UHFFFAOYSA-N
MW538.55 g/mol
LogP6.82
Rot. Bonds5

About 1-(2,7-dihydroxy-4,6-dimethoxyphenanthren-1-yl)-4,6-dimethoxyphenanthrene-2,7-diol

1-(2,7-dihydroxy-4,6-dimethoxyphenanthren-1-yl)-4,6-dimethoxyphenanthrene-2,7-diol (PubChem CID 44600287) has the molecular formula C32H26O8 and a molecular weight of 538.55 g/mol. Its IUPAC name is 1-(2,7-dihydroxy-4,6-dimethoxyphenanthren-1-yl)-4,6-dimethoxyphenanthrene-2,7-diol.

Molecular Properties

Compound Name1-(2,7-dihydroxy-4,6-dimethoxyphenanthren-1-yl)-4,6-dimethoxyphenanthrene-2,7-diol
PubChem CID44600287
Molecular FormulaC32H26O8
Molecular Weight538.55 g/mol
Exact Mass538.16
IUPAC Name1-(2,7-dihydroxy-4,6-dimethoxyphenanthren-1-yl)-4,6-dimethoxyphenanthrene-2,7-diol
SMILESCOc1cc2c(ccc3c(-c4c(O)cc(OC)c5c4ccc4cc(O)c(OC)cc45)c(O)cc(OC)c32)cc1O
InChIInChI=1S/C32H26O8/c1-37-25-11-19-15(9-21(25)33)5-7-17-29(19)27(39-3)13-23(35)31(17)32-18-8-6-16-10-22(34)26(38-2)12-20(16)30(18)28(40-4)14-24(32)36/h5-14,33-36H,1-4H3
InChIKeyYPXFNDKNNGQAKQ-UHFFFAOYSA-N
XLogP6.82
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.55
LogP ≤ 56.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,7-dihydroxy-4,6-dimethoxyphenanthren-1-yl)-4,6-dimethoxyphenanthrene-2,7-diol?
The IUPAC name of 1-(2,7-dihydroxy-4,6-dimethoxyphenanthren-1-yl)-4,6-dimethoxyphenanthrene-2,7-diol (CID 44600287) is 1-(2,7-dihydroxy-4,6-dimethoxyphenanthren-1-yl)-4,6-dimethoxyphenanthrene-2,7-diol.
What is the SMILES notation for 1-(2,7-dihydroxy-4,6-dimethoxyphenanthren-1-yl)-4,6-dimethoxyphenanthrene-2,7-diol?
The canonical SMILES for 1-(2,7-dihydroxy-4,6-dimethoxyphenanthren-1-yl)-4,6-dimethoxyphenanthrene-2,7-diol is COc1cc2c(ccc3c(-c4c(O)cc(OC)c5c4ccc4cc(O)c(OC)cc45)c(O)cc(OC)c32)cc1O.
What is the InChIKey of 1-(2,7-dihydroxy-4,6-dimethoxyphenanthren-1-yl)-4,6-dimethoxyphenanthrene-2,7-diol?
The InChIKey is YPXFNDKNNGQAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26O8/c1-37-25-11-19-15(9-21(25)33)5-7-17-29(19)27(39-3)13-23(35)31(17)32-18-8-6-16-10-22(34)26(38-2)12-20(16)30(18)28(40-4)14-24(32)36/h5-14,33-36H,1-4H3.
What are the key properties of 1-(2,7-dihydroxy-4,6-dimethoxyphenanthren-1-yl)-4,6-dimethoxyphenanthrene-2,7-diol?
1-(2,7-dihydroxy-4,6-dimethoxyphenanthren-1-yl)-4,6-dimethoxyphenanthrene-2,7-diol has a molecular weight of 538.55 g/mol, XLogP of 6.82, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,7-dihydroxy-4,6-dimethoxyphenanthren-1-yl)-4,6-dimethoxyphenanthrene-2,7-diol is sourced from PubChem (CID 44600287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).