(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4-dihydro-2H-naphtho[2,1-f]chromene-3,10-diol

C25H22O6 — CID 46211447

IUPAC(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4-dihydro-2H-naphtho[2,1-f]chromene-3,10-diol
SMILESCOc1cc([C@@H]2Oc3cc(OC)c4c(ccc5cccc(O)c54)c3C[C@H]2O)ccc1O
InChIInChI=1S/C25H22O6/c1-29-21-10-14(7-9-17(21)26)25-19(28)11-16-15-8-6-13-4-3-5-18(27)23(13)24(15)22(30-2)12-20(16)31-25/h3-10,12,19,25-28H,11H2,1-2H3/t19-,25+/m1/s1
InChIKeyDCCJOXUWPQSOJV-CLOONOSVSA-N
MW418.45 g/mol
LogP4.46
Rot. Bonds3

About (2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4-dihydro-2H-naphtho[2,1-f]chromene-3,10-diol

(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4-dihydro-2H-naphtho[2,1-f]chromene-3,10-diol (PubChem CID 46211447) has the molecular formula C25H22O6 and a molecular weight of 418.45 g/mol. Its IUPAC name is (2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4-dihydro-2H-naphtho[2,1-f]chromene-3,10-diol.

Molecular Properties

Compound Name(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4-dihydro-2H-naphtho[2,1-f]chromene-3,10-diol
PubChem CID46211447
Molecular FormulaC25H22O6
Molecular Weight418.45 g/mol
Exact Mass418.14
IUPAC Name(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4-dihydro-2H-naphtho[2,1-f]chromene-3,10-diol
SMILESCOc1cc([C@@H]2Oc3cc(OC)c4c(ccc5cccc(O)c54)c3C[C@H]2O)ccc1O
InChIInChI=1S/C25H22O6/c1-29-21-10-14(7-9-17(21)26)25-19(28)11-16-15-8-6-13-4-3-5-18(27)23(13)24(15)22(30-2)12-20(16)31-25/h3-10,12,19,25-28H,11H2,1-2H3/t19-,25+/m1/s1
InChIKeyDCCJOXUWPQSOJV-CLOONOSVSA-N
XLogP4.46
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 (2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4-dihydro-2H-naphtho[2,1-f]chromene-3,10-diol?
The IUPAC name of (2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4-dihydro-2H-naphtho[2,1-f]chromene-3,10-diol (CID 46211447) is (2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4-dihydro-2H-naphtho[2,1-f]chromene-3,10-diol.
What is the SMILES notation for (2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4-dihydro-2H-naphtho[2,1-f]chromene-3,10-diol?
The canonical SMILES for (2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4-dihydro-2H-naphtho[2,1-f]chromene-3,10-diol is COc1cc([C@@H]2Oc3cc(OC)c4c(ccc5cccc(O)c54)c3C[C@H]2O)ccc1O.
What is the InChIKey of (2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4-dihydro-2H-naphtho[2,1-f]chromene-3,10-diol?
The InChIKey is DCCJOXUWPQSOJV-CLOONOSVSA-N. The full InChI is InChI=1S/C25H22O6/c1-29-21-10-14(7-9-17(21)26)25-19(28)11-16-15-8-6-13-4-3-5-18(27)23(13)24(15)22(30-2)12-20(16)31-25/h3-10,12,19,25-28H,11H2,1-2H3/t19-,25+/m1/s1.
What are the key properties of (2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4-dihydro-2H-naphtho[2,1-f]chromene-3,10-diol?
(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4-dihydro-2H-naphtho[2,1-f]chromene-3,10-diol has a molecular weight of 418.45 g/mol, XLogP of 4.46, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4-dihydro-2H-naphtho[2,1-f]chromene-3,10-diol is sourced from PubChem (CID 46211447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).