2-(7-hydroxy-2,4-dimethoxyphenanthren-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C22H24O9 — CID 162946674

IUPAC2-(7-hydroxy-2,4-dimethoxyphenanthren-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1cc2ccc3cc(O)ccc3c2c(OC)c1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C22H24O9/c1-28-14-8-11-4-3-10-7-12(24)5-6-13(10)16(11)21(29-2)20(14)31-22-19(27)18(26)17(25)15(9-23)30-22/h3-8,15,17-19,22-27H,9H2,1-2H3
InChIKeyJFLVGRGATGWONA-UHFFFAOYSA-N
MW432.43 g/mol
LogP0.89
Rot. Bonds5

About 2-(7-hydroxy-2,4-dimethoxyphenanthren-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol

2-(7-hydroxy-2,4-dimethoxyphenanthren-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162946674) has the molecular formula C22H24O9 and a molecular weight of 432.43 g/mol. Its IUPAC name is 2-(7-hydroxy-2,4-dimethoxyphenanthren-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-(7-hydroxy-2,4-dimethoxyphenanthren-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID162946674
Molecular FormulaC22H24O9
Molecular Weight432.43 g/mol
Exact Mass432.14
IUPAC Name2-(7-hydroxy-2,4-dimethoxyphenanthren-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1cc2ccc3cc(O)ccc3c2c(OC)c1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C22H24O9/c1-28-14-8-11-4-3-10-7-12(24)5-6-13(10)16(11)21(29-2)20(14)31-22-19(27)18(26)17(25)15(9-23)30-22/h3-8,15,17-19,22-27H,9H2,1-2H3
InChIKeyJFLVGRGATGWONA-UHFFFAOYSA-N
XLogP0.89
TPSA138.07 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 50.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(7-hydroxy-3,4,6-trimethoxyphenanthren-2-yl)oxyoxane-3,4,5-triol
CID 5318401
(3S,4S)-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70943555
6,8-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 5318566
5,6,7-trimethoxyphenanthren-2-ol
CID 11997529
(2S,3R,4S,5S,6R)-2-(2,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10755761
2-methyl-6-[[3,4,5-trihydroxy-6-(6-hydroxy-1,5,7-trimethoxyphenanthren-2-yl)oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 163104612
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 742489
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 70179974
[5-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,6-dimethoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 163069122
2-(hydroxymethyl)-6-[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]oxane-3,4,5-triol
CID 59330763
7-methoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 162876702
7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 90658607

Frequently Asked Questions

What is the IUPAC name of 2-(7-hydroxy-2,4-dimethoxyphenanthren-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-(7-hydroxy-2,4-dimethoxyphenanthren-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162946674) is 2-(7-hydroxy-2,4-dimethoxyphenanthren-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-(7-hydroxy-2,4-dimethoxyphenanthren-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-(7-hydroxy-2,4-dimethoxyphenanthren-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol is COc1cc2ccc3cc(O)ccc3c2c(OC)c1OC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 2-(7-hydroxy-2,4-dimethoxyphenanthren-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is JFLVGRGATGWONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O9/c1-28-14-8-11-4-3-10-7-12(24)5-6-13(10)16(11)21(29-2)20(14)31-22-19(27)18(26)17(25)15(9-23)30-22/h3-8,15,17-19,22-27H,9H2,1-2H3.
What are the key properties of 2-(7-hydroxy-2,4-dimethoxyphenanthren-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
2-(7-hydroxy-2,4-dimethoxyphenanthren-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 432.43 g/mol, XLogP of 0.89, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-hydroxy-2,4-dimethoxyphenanthren-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162946674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).