1-(2,6-dihydroxy-5,7-dimethoxyphenanthren-1-yl)-7-hydroxy-2-methoxyphenanthrene-3,4-dione

C31H22O8 — CID 127029186

IUPAC1-(2,6-dihydroxy-5,7-dimethoxyphenanthren-1-yl)-7-hydroxy-2-methoxyphenanthrene-3,4-dione
SMILESCOC1=C(c2c(O)ccc3c2ccc2cc(OC)c(O)c(OC)c23)c2ccc3cc(O)ccc3c2C(=O)C1=O
InChIInChI=1S/C31H22O8/c1-37-22-13-15-5-7-19-18(23(15)30(38-2)27(22)34)10-11-21(33)25(19)26-20-8-4-14-12-16(32)6-9-17(14)24(20)28(35)29(36)31(26)39-3/h4-13,32-34H,1-3H3
InChIKeyXHTGGPUDVVNVBH-UHFFFAOYSA-N
MW522.51 g/mol
LogP5.45
Rot. Bonds4

About 1-(2,6-dihydroxy-5,7-dimethoxyphenanthren-1-yl)-7-hydroxy-2-methoxyphenanthrene-3,4-dione

1-(2,6-dihydroxy-5,7-dimethoxyphenanthren-1-yl)-7-hydroxy-2-methoxyphenanthrene-3,4-dione (PubChem CID 127029186) has the molecular formula C31H22O8 and a molecular weight of 522.51 g/mol. Its IUPAC name is 1-(2,6-dihydroxy-5,7-dimethoxyphenanthren-1-yl)-7-hydroxy-2-methoxyphenanthrene-3,4-dione.

Molecular Properties

Compound Name1-(2,6-dihydroxy-5,7-dimethoxyphenanthren-1-yl)-7-hydroxy-2-methoxyphenanthrene-3,4-dione
PubChem CID127029186
Molecular FormulaC31H22O8
Molecular Weight522.51 g/mol
Exact Mass522.13
IUPAC Name1-(2,6-dihydroxy-5,7-dimethoxyphenanthren-1-yl)-7-hydroxy-2-methoxyphenanthrene-3,4-dione
SMILESCOC1=C(c2c(O)ccc3c2ccc2cc(OC)c(O)c(OC)c23)c2ccc3cc(O)ccc3c2C(=O)C1=O
InChIInChI=1S/C31H22O8/c1-37-22-13-15-5-7-19-18(23(15)30(38-2)27(22)34)10-11-21(33)25(19)26-20-8-4-14-12-16(32)6-9-17(14)24(20)28(35)29(36)31(26)39-3/h4-13,32-34H,1-3H3
InChIKeyXHTGGPUDVVNVBH-UHFFFAOYSA-N
XLogP5.45
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.51
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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 1-(2,6-dihydroxy-5,7-dimethoxyphenanthren-1-yl)-7-hydroxy-2-methoxyphenanthrene-3,4-dione?
The IUPAC name of 1-(2,6-dihydroxy-5,7-dimethoxyphenanthren-1-yl)-7-hydroxy-2-methoxyphenanthrene-3,4-dione (CID 127029186) is 1-(2,6-dihydroxy-5,7-dimethoxyphenanthren-1-yl)-7-hydroxy-2-methoxyphenanthrene-3,4-dione.
What is the SMILES notation for 1-(2,6-dihydroxy-5,7-dimethoxyphenanthren-1-yl)-7-hydroxy-2-methoxyphenanthrene-3,4-dione?
The canonical SMILES for 1-(2,6-dihydroxy-5,7-dimethoxyphenanthren-1-yl)-7-hydroxy-2-methoxyphenanthrene-3,4-dione is COC1=C(c2c(O)ccc3c2ccc2cc(OC)c(O)c(OC)c23)c2ccc3cc(O)ccc3c2C(=O)C1=O.
What is the InChIKey of 1-(2,6-dihydroxy-5,7-dimethoxyphenanthren-1-yl)-7-hydroxy-2-methoxyphenanthrene-3,4-dione?
The InChIKey is XHTGGPUDVVNVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22O8/c1-37-22-13-15-5-7-19-18(23(15)30(38-2)27(22)34)10-11-21(33)25(19)26-20-8-4-14-12-16(32)6-9-17(14)24(20)28(35)29(36)31(26)39-3/h4-13,32-34H,1-3H3.
What are the key properties of 1-(2,6-dihydroxy-5,7-dimethoxyphenanthren-1-yl)-7-hydroxy-2-methoxyphenanthrene-3,4-dione?
1-(2,6-dihydroxy-5,7-dimethoxyphenanthren-1-yl)-7-hydroxy-2-methoxyphenanthrene-3,4-dione has a molecular weight of 522.51 g/mol, XLogP of 5.45, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dihydroxy-5,7-dimethoxyphenanthren-1-yl)-7-hydroxy-2-methoxyphenanthrene-3,4-dione is sourced from PubChem (CID 127029186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).