[(4S,5S)-5-[hydroxy-bis(4-methoxyphenyl)methyl]-2-methyl-2-phenyl-1,3-dioxolan-4-yl]-bis(4-methoxyphenyl)methanol

C40H40O8 — CID 22847896

IUPAC[(4S,5S)-5-[hydroxy-bis(4-methoxyphenyl)methyl]-2-methyl-2-phenyl-1,3-dioxolan-4-yl]-bis(4-methoxyphenyl)methanol
SMILESCOc1ccc(C(O)(c2ccc(OC)cc2)[C@H]2OC(C)(c3ccccc3)O[C@@H]2C(O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C40H40O8/c1-38(27-9-7-6-8-10-27)47-36(39(41,28-11-19-32(43-2)20-12-28)29-13-21-33(44-3)22-14-29)37(48-38)40(42,30-15-23-34(45-4)24-16-30)31-17-25-35(46-5)26-18-31/h6-26,36-37,41-42H,1-5H3/t36-,37-/m0/s1
InChIKeyMJJMADRJYZKHQM-BCRBLDSWSA-N
MW648.75 g/mol
LogP6.55
Rot. Bonds11

About [(4S,5S)-5-[hydroxy-bis(4-methoxyphenyl)methyl]-2-methyl-2-phenyl-1,3-dioxolan-4-yl]-bis(4-methoxyphenyl)methanol

[(4S,5S)-5-[hydroxy-bis(4-methoxyphenyl)methyl]-2-methyl-2-phenyl-1,3-dioxolan-4-yl]-bis(4-methoxyphenyl)methanol (PubChem CID 22847896) has the molecular formula C40H40O8 and a molecular weight of 648.75 g/mol. Its IUPAC name is [(4S,5S)-5-[hydroxy-bis(4-methoxyphenyl)methyl]-2-methyl-2-phenyl-1,3-dioxolan-4-yl]-bis(4-methoxyphenyl)methanol.

Molecular Properties

Compound Name[(4S,5S)-5-[hydroxy-bis(4-methoxyphenyl)methyl]-2-methyl-2-phenyl-1,3-dioxolan-4-yl]-bis(4-methoxyphenyl)methanol
PubChem CID22847896
Molecular FormulaC40H40O8
Molecular Weight648.75 g/mol
Exact Mass648.27
IUPAC Name[(4S,5S)-5-[hydroxy-bis(4-methoxyphenyl)methyl]-2-methyl-2-phenyl-1,3-dioxolan-4-yl]-bis(4-methoxyphenyl)methanol
SMILESCOc1ccc(C(O)(c2ccc(OC)cc2)[C@H]2OC(C)(c3ccccc3)O[C@@H]2C(O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C40H40O8/c1-38(27-9-7-6-8-10-27)47-36(39(41,28-11-19-32(43-2)20-12-28)29-13-21-33(44-3)22-14-29)37(48-38)40(42,30-15-23-34(45-4)24-16-30)31-17-25-35(46-5)26-18-31/h6-26,36-37,41-42H,1-5H3/t36-,37-/m0/s1
InChIKeyMJJMADRJYZKHQM-BCRBLDSWSA-N
XLogP6.55
TPSA95.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.75
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[(4R,5R)-4,5-bis[hydroxy-bis(4-methoxyphenyl)methyl]-2-methyl-1,3-dioxolan-2-yl]phenol
CID 10746959
1-(4-methoxyphenyl)-1,2,2-triphenylethane-1,2-diol
CID 70611668
cyclopentane;[(4R,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol;1-methoxy-4-[(E)-prop-1-enoxy]benzene;titanium(2+)
CID 23231354
[(4R,5R)-5-[(2-fluoro-4-methylphenyl)-hydroxy-(4-methylphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(4-methoxyphenyl)methanol
CID 158269024
[(4R,5R)-5-[hydroperoxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol
CID 11363677
4-[hydroxy-[(4R,5R)-5-[hydroxy-bis(4-hydroxyphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-hydroxyphenyl)methyl]phenol
CID 100989019
[(4R,5R)-5-[hydroxy-bis(4-methylphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(4-methylphenyl)methanol
CID 14006260
1-(4-methoxyphenyl)-1,3-diphenylprop-2-yn-1-ol
CID 2931271
1-hydroxy-1-(4-methoxyphenyl)-1-phenylpropan-2-one
CID 141100176
[bis(4-methoxyphenyl)-phenylmethyl]-λ2-stannane
CID 174814552
(4-methoxyphenyl)-diphenylmethanamine
CID 21477757
1-methoxy-4-[[(4-methoxyphenyl)-diphenylmethyl]sulfanyloxysulfanyl-diphenylmethyl]benzene
CID 66864456

Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-5-[hydroxy-bis(4-methoxyphenyl)methyl]-2-methyl-2-phenyl-1,3-dioxolan-4-yl]-bis(4-methoxyphenyl)methanol?
The IUPAC name of [(4S,5S)-5-[hydroxy-bis(4-methoxyphenyl)methyl]-2-methyl-2-phenyl-1,3-dioxolan-4-yl]-bis(4-methoxyphenyl)methanol (CID 22847896) is [(4S,5S)-5-[hydroxy-bis(4-methoxyphenyl)methyl]-2-methyl-2-phenyl-1,3-dioxolan-4-yl]-bis(4-methoxyphenyl)methanol.
What is the SMILES notation for [(4S,5S)-5-[hydroxy-bis(4-methoxyphenyl)methyl]-2-methyl-2-phenyl-1,3-dioxolan-4-yl]-bis(4-methoxyphenyl)methanol?
The canonical SMILES for [(4S,5S)-5-[hydroxy-bis(4-methoxyphenyl)methyl]-2-methyl-2-phenyl-1,3-dioxolan-4-yl]-bis(4-methoxyphenyl)methanol is COc1ccc(C(O)(c2ccc(OC)cc2)[C@H]2OC(C)(c3ccccc3)O[C@@H]2C(O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [(4S,5S)-5-[hydroxy-bis(4-methoxyphenyl)methyl]-2-methyl-2-phenyl-1,3-dioxolan-4-yl]-bis(4-methoxyphenyl)methanol?
The InChIKey is MJJMADRJYZKHQM-BCRBLDSWSA-N. The full InChI is InChI=1S/C40H40O8/c1-38(27-9-7-6-8-10-27)47-36(39(41,28-11-19-32(43-2)20-12-28)29-13-21-33(44-3)22-14-29)37(48-38)40(42,30-15-23-34(45-4)24-16-30)31-17-25-35(46-5)26-18-31/h6-26,36-37,41-42H,1-5H3/t36-,37-/m0/s1.
What are the key properties of [(4S,5S)-5-[hydroxy-bis(4-methoxyphenyl)methyl]-2-methyl-2-phenyl-1,3-dioxolan-4-yl]-bis(4-methoxyphenyl)methanol?
[(4S,5S)-5-[hydroxy-bis(4-methoxyphenyl)methyl]-2-methyl-2-phenyl-1,3-dioxolan-4-yl]-bis(4-methoxyphenyl)methanol has a molecular weight of 648.75 g/mol, XLogP of 6.55, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-5-[hydroxy-bis(4-methoxyphenyl)methyl]-2-methyl-2-phenyl-1,3-dioxolan-4-yl]-bis(4-methoxyphenyl)methanol is sourced from PubChem (CID 22847896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).