4-[(4R,5R)-4,5-bis[hydroxy-bis(4-methoxyphenyl)methyl]-2-methyl-1,3-dioxolan-2-yl]phenol

C40H40O9 — CID 10746959

IUPAC4-[(4R,5R)-4,5-bis[hydroxy-bis(4-methoxyphenyl)methyl]-2-methyl-1,3-dioxolan-2-yl]phenol
SMILESCOc1ccc(C(O)(c2ccc(OC)cc2)[C@@H]2OC(C)(c3ccc(O)cc3)O[C@H]2C(O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C40H40O9/c1-38(26-6-16-31(41)17-7-26)48-36(39(42,27-8-18-32(44-2)19-9-27)28-10-20-33(45-3)21-11-28)37(49-38)40(43,29-12-22-34(46-4)23-13-29)30-14-24-35(47-5)25-15-30/h6-25,36-37,41-43H,1-5H3/t36-,37-/m1/s1
InChIKeyXDIRRYRXEOXWOH-FZNHDDJXSA-N
MW664.75 g/mol
LogP6.26
Rot. Bonds11

About 4-[(4R,5R)-4,5-bis[hydroxy-bis(4-methoxyphenyl)methyl]-2-methyl-1,3-dioxolan-2-yl]phenol

4-[(4R,5R)-4,5-bis[hydroxy-bis(4-methoxyphenyl)methyl]-2-methyl-1,3-dioxolan-2-yl]phenol (PubChem CID 10746959) has the molecular formula C40H40O9 and a molecular weight of 664.75 g/mol. Its IUPAC name is 4-[(4R,5R)-4,5-bis[hydroxy-bis(4-methoxyphenyl)methyl]-2-methyl-1,3-dioxolan-2-yl]phenol.

Molecular Properties

Compound Name4-[(4R,5R)-4,5-bis[hydroxy-bis(4-methoxyphenyl)methyl]-2-methyl-1,3-dioxolan-2-yl]phenol
PubChem CID10746959
Molecular FormulaC40H40O9
Molecular Weight664.75 g/mol
Exact Mass664.27
IUPAC Name4-[(4R,5R)-4,5-bis[hydroxy-bis(4-methoxyphenyl)methyl]-2-methyl-1,3-dioxolan-2-yl]phenol
SMILESCOc1ccc(C(O)(c2ccc(OC)cc2)[C@@H]2OC(C)(c3ccc(O)cc3)O[C@H]2C(O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C40H40O9/c1-38(26-6-16-31(41)17-7-26)48-36(39(42,27-8-18-32(44-2)19-9-27)28-10-20-33(45-3)21-11-28)37(49-38)40(43,29-12-22-34(46-4)23-13-29)30-14-24-35(47-5)25-15-30/h6-25,36-37,41-43H,1-5H3/t36-,37-/m1/s1
InChIKeyXDIRRYRXEOXWOH-FZNHDDJXSA-N
XLogP6.26
TPSA116.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.75
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[(4R,5R)-4,5-bis[hydroxy-bis(4-methoxyphenyl)methyl]-2-methyl-1,3-dioxolan-2-yl]phenol?
The IUPAC name of 4-[(4R,5R)-4,5-bis[hydroxy-bis(4-methoxyphenyl)methyl]-2-methyl-1,3-dioxolan-2-yl]phenol (CID 10746959) is 4-[(4R,5R)-4,5-bis[hydroxy-bis(4-methoxyphenyl)methyl]-2-methyl-1,3-dioxolan-2-yl]phenol.
What is the SMILES notation for 4-[(4R,5R)-4,5-bis[hydroxy-bis(4-methoxyphenyl)methyl]-2-methyl-1,3-dioxolan-2-yl]phenol?
The canonical SMILES for 4-[(4R,5R)-4,5-bis[hydroxy-bis(4-methoxyphenyl)methyl]-2-methyl-1,3-dioxolan-2-yl]phenol is COc1ccc(C(O)(c2ccc(OC)cc2)[C@@H]2OC(C)(c3ccc(O)cc3)O[C@H]2C(O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 4-[(4R,5R)-4,5-bis[hydroxy-bis(4-methoxyphenyl)methyl]-2-methyl-1,3-dioxolan-2-yl]phenol?
The InChIKey is XDIRRYRXEOXWOH-FZNHDDJXSA-N. The full InChI is InChI=1S/C40H40O9/c1-38(26-6-16-31(41)17-7-26)48-36(39(42,27-8-18-32(44-2)19-9-27)28-10-20-33(45-3)21-11-28)37(49-38)40(43,29-12-22-34(46-4)23-13-29)30-14-24-35(47-5)25-15-30/h6-25,36-37,41-43H,1-5H3/t36-,37-/m1/s1.
What are the key properties of 4-[(4R,5R)-4,5-bis[hydroxy-bis(4-methoxyphenyl)methyl]-2-methyl-1,3-dioxolan-2-yl]phenol?
4-[(4R,5R)-4,5-bis[hydroxy-bis(4-methoxyphenyl)methyl]-2-methyl-1,3-dioxolan-2-yl]phenol has a molecular weight of 664.75 g/mol, XLogP of 6.26, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R,5R)-4,5-bis[hydroxy-bis(4-methoxyphenyl)methyl]-2-methyl-1,3-dioxolan-2-yl]phenol is sourced from PubChem (CID 10746959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).