5-[(2R,3S)-3-hydroxy-5-[2-(3-hydroxyphenyl)ethyl]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]-3-methoxybenzene-1,2-diol

C25H26O7 — CID 102121475

IUPAC5-[(2R,3S)-3-hydroxy-5-[2-(3-hydroxyphenyl)ethyl]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]-3-methoxybenzene-1,2-diol
SMILESCOc1cc(CCc2cccc(O)c2)c2c(c1)O[C@H](c1cc(O)c(O)c(OC)c1)[C@@H](O)C2
InChIInChI=1S/C25H26O7/c1-30-18-9-15(7-6-14-4-3-5-17(26)8-14)19-13-21(28)25(32-22(19)12-18)16-10-20(27)24(29)23(11-16)31-2/h3-5,8-12,21,25-29H,6-7,13H2,1-2H3/t21-,25+/m0/s1
InChIKeyRVILORKPEPKFSF-SQJMNOBHSA-N
MW438.48 g/mol
LogP3.64
Rot. Bonds6

About 5-[(2R,3S)-3-hydroxy-5-[2-(3-hydroxyphenyl)ethyl]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]-3-methoxybenzene-1,2-diol

5-[(2R,3S)-3-hydroxy-5-[2-(3-hydroxyphenyl)ethyl]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]-3-methoxybenzene-1,2-diol (PubChem CID 102121475) has the molecular formula C25H26O7 and a molecular weight of 438.48 g/mol. Its IUPAC name is 5-[(2R,3S)-3-hydroxy-5-[2-(3-hydroxyphenyl)ethyl]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]-3-methoxybenzene-1,2-diol.

Molecular Properties

Compound Name5-[(2R,3S)-3-hydroxy-5-[2-(3-hydroxyphenyl)ethyl]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]-3-methoxybenzene-1,2-diol
PubChem CID102121475
Molecular FormulaC25H26O7
Molecular Weight438.48 g/mol
Exact Mass438.17
IUPAC Name5-[(2R,3S)-3-hydroxy-5-[2-(3-hydroxyphenyl)ethyl]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]-3-methoxybenzene-1,2-diol
SMILESCOc1cc(CCc2cccc(O)c2)c2c(c1)O[C@H](c1cc(O)c(O)c(OC)c1)[C@@H](O)C2
InChIInChI=1S/C25H26O7/c1-30-18-9-15(7-6-14-4-3-5-17(26)8-14)19-13-21(28)25(32-22(19)12-18)16-10-20(27)24(29)23(11-16)31-2/h3-5,8-12,21,25-29H,6-7,13H2,1-2H3/t21-,25+/m0/s1
InChIKeyRVILORKPEPKFSF-SQJMNOBHSA-N
XLogP3.64
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,3S)-3-hydroxy-5-[2-(3-hydroxyphenyl)ethyl]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]-3-methoxybenzene-1,2-diol?
The IUPAC name of 5-[(2R,3S)-3-hydroxy-5-[2-(3-hydroxyphenyl)ethyl]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]-3-methoxybenzene-1,2-diol (CID 102121475) is 5-[(2R,3S)-3-hydroxy-5-[2-(3-hydroxyphenyl)ethyl]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]-3-methoxybenzene-1,2-diol.
What is the SMILES notation for 5-[(2R,3S)-3-hydroxy-5-[2-(3-hydroxyphenyl)ethyl]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]-3-methoxybenzene-1,2-diol?
The canonical SMILES for 5-[(2R,3S)-3-hydroxy-5-[2-(3-hydroxyphenyl)ethyl]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]-3-methoxybenzene-1,2-diol is COc1cc(CCc2cccc(O)c2)c2c(c1)O[C@H](c1cc(O)c(O)c(OC)c1)[C@@H](O)C2.
What is the InChIKey of 5-[(2R,3S)-3-hydroxy-5-[2-(3-hydroxyphenyl)ethyl]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]-3-methoxybenzene-1,2-diol?
The InChIKey is RVILORKPEPKFSF-SQJMNOBHSA-N. The full InChI is InChI=1S/C25H26O7/c1-30-18-9-15(7-6-14-4-3-5-17(26)8-14)19-13-21(28)25(32-22(19)12-18)16-10-20(27)24(29)23(11-16)31-2/h3-5,8-12,21,25-29H,6-7,13H2,1-2H3/t21-,25+/m0/s1.
What are the key properties of 5-[(2R,3S)-3-hydroxy-5-[2-(3-hydroxyphenyl)ethyl]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]-3-methoxybenzene-1,2-diol?
5-[(2R,3S)-3-hydroxy-5-[2-(3-hydroxyphenyl)ethyl]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]-3-methoxybenzene-1,2-diol has a molecular weight of 438.48 g/mol, XLogP of 3.64, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,3S)-3-hydroxy-5-[2-(3-hydroxyphenyl)ethyl]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]-3-methoxybenzene-1,2-diol is sourced from PubChem (CID 102121475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).