(3R)-6-[(1R)-3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]-3-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-chromen-7-ol

C32H32O6 — CID 163011609

IUPAC(3R)-6-[(1R)-3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]-3-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-chromen-7-ol
SMILESCOc1cc(O)ccc1CC[C@H](c1ccc(O)cc1)c1cc2c(cc1O)OC[C@H](Cc1ccc(O)cc1)C2
InChIInChI=1S/C32H32O6/c1-37-31-17-27(35)12-6-23(31)7-13-28(22-4-10-26(34)11-5-22)29-16-24-15-21(19-38-32(24)18-30(29)36)14-20-2-8-25(33)9-3-20/h2-6,8-12,16-18,21,28,33-36H,7,13-15,19H2,1H3/t21-,28-/m1/s1
InChIKeyDWTGVBQBVUCSCO-LYZGTLIUSA-N
MW512.60 g/mol
LogP6.08
Rot. Bonds8

About (3R)-6-[(1R)-3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]-3-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-chromen-7-ol

(3R)-6-[(1R)-3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]-3-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-chromen-7-ol (PubChem CID 163011609) has the molecular formula C32H32O6 and a molecular weight of 512.60 g/mol. Its IUPAC name is (3R)-6-[(1R)-3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]-3-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-chromen-7-ol.

Molecular Properties

Compound Name(3R)-6-[(1R)-3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]-3-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-chromen-7-ol
PubChem CID163011609
Molecular FormulaC32H32O6
Molecular Weight512.60 g/mol
Exact Mass512.22
IUPAC Name(3R)-6-[(1R)-3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]-3-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-chromen-7-ol
SMILESCOc1cc(O)ccc1CC[C@H](c1ccc(O)cc1)c1cc2c(cc1O)OC[C@H](Cc1ccc(O)cc1)C2
InChIInChI=1S/C32H32O6/c1-37-31-17-27(35)12-6-23(31)7-13-28(22-4-10-26(34)11-5-22)29-16-24-15-21(19-38-32(24)18-30(29)36)14-20-2-8-25(33)9-3-20/h2-6,8-12,16-18,21,28,33-36H,7,13-15,19H2,1H3/t21-,28-/m1/s1
InChIKeyDWTGVBQBVUCSCO-LYZGTLIUSA-N
XLogP6.08
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.60
LogP ≤ 56.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-6-[(1R)-3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]-3-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-chromen-7-ol?
The IUPAC name of (3R)-6-[(1R)-3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]-3-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-chromen-7-ol (CID 163011609) is (3R)-6-[(1R)-3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]-3-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-chromen-7-ol.
What is the SMILES notation for (3R)-6-[(1R)-3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]-3-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-chromen-7-ol?
The canonical SMILES for (3R)-6-[(1R)-3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]-3-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-chromen-7-ol is COc1cc(O)ccc1CC[C@H](c1ccc(O)cc1)c1cc2c(cc1O)OC[C@H](Cc1ccc(O)cc1)C2.
What is the InChIKey of (3R)-6-[(1R)-3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]-3-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-chromen-7-ol?
The InChIKey is DWTGVBQBVUCSCO-LYZGTLIUSA-N. The full InChI is InChI=1S/C32H32O6/c1-37-31-17-27(35)12-6-23(31)7-13-28(22-4-10-26(34)11-5-22)29-16-24-15-21(19-38-32(24)18-30(29)36)14-20-2-8-25(33)9-3-20/h2-6,8-12,16-18,21,28,33-36H,7,13-15,19H2,1H3/t21-,28-/m1/s1.
What are the key properties of (3R)-6-[(1R)-3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]-3-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-chromen-7-ol?
(3R)-6-[(1R)-3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]-3-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-chromen-7-ol has a molecular weight of 512.60 g/mol, XLogP of 6.08, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-[(1R)-3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]-3-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-chromen-7-ol is sourced from PubChem (CID 163011609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).