[(4R,5R)-5-[bis(3,5-dimethylphenyl)-hydroxymethyl]-2-(3-phenylmethoxyphenyl)-1,3-dioxolan-4-yl]-bis(3,5-dimethylphenyl)methanol

C50H52O5 — CID 10747536

IUPAC[(4R,5R)-5-[bis(3,5-dimethylphenyl)-hydroxymethyl]-2-(3-phenylmethoxyphenyl)-1,3-dioxolan-4-yl]-bis(3,5-dimethylphenyl)methanol
SMILESCc1cc(C)cc(C(O)(c2cc(C)cc(C)c2)[C@@H]2OC(c3cccc(OCc4ccccc4)c3)O[C@H]2C(O)(c2cc(C)cc(C)c2)c2cc(C)cc(C)c2)c1
InChIInChI=1S/C50H52O5/c1-31-17-32(2)22-41(21-31)49(51,42-23-33(3)18-34(4)24-42)46-47(50(52,43-25-35(5)19-36(6)26-43)44-27-37(7)20-38(8)28-44)55-48(54-46)40-15-12-16-45(29-40)53-30-39-13-10-9-11-14-39/h9-29,46-48,51-52H,30H2,1-8H3/t46-,47-/m1/s1
InChIKeyVNYHDMFATHRZOJ-NZCKGYRVSA-N
MW732.96 g/mol
LogP10.39
Rot. Bonds10

About [(4R,5R)-5-[bis(3,5-dimethylphenyl)-hydroxymethyl]-2-(3-phenylmethoxyphenyl)-1,3-dioxolan-4-yl]-bis(3,5-dimethylphenyl)methanol

[(4R,5R)-5-[bis(3,5-dimethylphenyl)-hydroxymethyl]-2-(3-phenylmethoxyphenyl)-1,3-dioxolan-4-yl]-bis(3,5-dimethylphenyl)methanol (PubChem CID 10747536) has the molecular formula C50H52O5 and a molecular weight of 732.96 g/mol. Its IUPAC name is [(4R,5R)-5-[bis(3,5-dimethylphenyl)-hydroxymethyl]-2-(3-phenylmethoxyphenyl)-1,3-dioxolan-4-yl]-bis(3,5-dimethylphenyl)methanol.

Molecular Properties

Compound Name[(4R,5R)-5-[bis(3,5-dimethylphenyl)-hydroxymethyl]-2-(3-phenylmethoxyphenyl)-1,3-dioxolan-4-yl]-bis(3,5-dimethylphenyl)methanol
PubChem CID10747536
Molecular FormulaC50H52O5
Molecular Weight732.96 g/mol
Exact Mass732.38
IUPAC Name[(4R,5R)-5-[bis(3,5-dimethylphenyl)-hydroxymethyl]-2-(3-phenylmethoxyphenyl)-1,3-dioxolan-4-yl]-bis(3,5-dimethylphenyl)methanol
SMILESCc1cc(C)cc(C(O)(c2cc(C)cc(C)c2)[C@@H]2OC(c3cccc(OCc4ccccc4)c3)O[C@H]2C(O)(c2cc(C)cc(C)c2)c2cc(C)cc(C)c2)c1
InChIInChI=1S/C50H52O5/c1-31-17-32(2)22-41(21-31)49(51,42-23-33(3)18-34(4)24-42)46-47(50(52,43-25-35(5)19-36(6)26-43)44-27-37(7)20-38(8)28-44)55-48(54-46)40-15-12-16-45(29-40)53-30-39-13-10-9-11-14-39/h9-29,46-48,51-52H,30H2,1-8H3/t46-,47-/m1/s1
InChIKeyVNYHDMFATHRZOJ-NZCKGYRVSA-N
XLogP10.39
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.96
LogP ≤ 510.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-phenylmethoxyphenyl)propan-2-ol
CID 13368032
1,3-dimethyl-5-(phenoxymethyl)benzene
CID 20649368
2-methyl-N-[(3-phenylmethoxyphenyl)methyl]propan-2-amine
CID 4721452
1,3-dimethyl-5-[(3-methylphenoxy)methyl]benzene
CID 60644540
1,3-bis[[3,5-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]-5-methylbenzene
CID 102395902
ethane;1-methyl-4-(3-phenylmethoxyphenoxy)benzene
CID 142197636
3-(3-phenylmethoxyphenyl)cyclopropane-1,1,2,2-tetracarbonitrile
CID 3350776
(2-chlorophenyl)-phenyl-(3-phenylmethoxyphenyl)methanol
CID 166175292
1-(methoxymethyl)-3-phenylmethoxybenzene
CID 59224255
(4R)-5-benzoyl-6-methyl-4-(3-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidin-2-one
CID 7811036
5-benzoyl-6-methyl-4-(3-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidin-2-one
CID 4565972
tert-butyl 3-(3-phenylmethoxyphenyl)azetidine-1-carboxylate
CID 71463776

Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-5-[bis(3,5-dimethylphenyl)-hydroxymethyl]-2-(3-phenylmethoxyphenyl)-1,3-dioxolan-4-yl]-bis(3,5-dimethylphenyl)methanol?
The IUPAC name of [(4R,5R)-5-[bis(3,5-dimethylphenyl)-hydroxymethyl]-2-(3-phenylmethoxyphenyl)-1,3-dioxolan-4-yl]-bis(3,5-dimethylphenyl)methanol (CID 10747536) is [(4R,5R)-5-[bis(3,5-dimethylphenyl)-hydroxymethyl]-2-(3-phenylmethoxyphenyl)-1,3-dioxolan-4-yl]-bis(3,5-dimethylphenyl)methanol.
What is the SMILES notation for [(4R,5R)-5-[bis(3,5-dimethylphenyl)-hydroxymethyl]-2-(3-phenylmethoxyphenyl)-1,3-dioxolan-4-yl]-bis(3,5-dimethylphenyl)methanol?
The canonical SMILES for [(4R,5R)-5-[bis(3,5-dimethylphenyl)-hydroxymethyl]-2-(3-phenylmethoxyphenyl)-1,3-dioxolan-4-yl]-bis(3,5-dimethylphenyl)methanol is Cc1cc(C)cc(C(O)(c2cc(C)cc(C)c2)[C@@H]2OC(c3cccc(OCc4ccccc4)c3)O[C@H]2C(O)(c2cc(C)cc(C)c2)c2cc(C)cc(C)c2)c1.
What is the InChIKey of [(4R,5R)-5-[bis(3,5-dimethylphenyl)-hydroxymethyl]-2-(3-phenylmethoxyphenyl)-1,3-dioxolan-4-yl]-bis(3,5-dimethylphenyl)methanol?
The InChIKey is VNYHDMFATHRZOJ-NZCKGYRVSA-N. The full InChI is InChI=1S/C50H52O5/c1-31-17-32(2)22-41(21-31)49(51,42-23-33(3)18-34(4)24-42)46-47(50(52,43-25-35(5)19-36(6)26-43)44-27-37(7)20-38(8)28-44)55-48(54-46)40-15-12-16-45(29-40)53-30-39-13-10-9-11-14-39/h9-29,46-48,51-52H,30H2,1-8H3/t46-,47-/m1/s1.
What are the key properties of [(4R,5R)-5-[bis(3,5-dimethylphenyl)-hydroxymethyl]-2-(3-phenylmethoxyphenyl)-1,3-dioxolan-4-yl]-bis(3,5-dimethylphenyl)methanol?
[(4R,5R)-5-[bis(3,5-dimethylphenyl)-hydroxymethyl]-2-(3-phenylmethoxyphenyl)-1,3-dioxolan-4-yl]-bis(3,5-dimethylphenyl)methanol has a molecular weight of 732.96 g/mol, XLogP of 10.39, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-5-[bis(3,5-dimethylphenyl)-hydroxymethyl]-2-(3-phenylmethoxyphenyl)-1,3-dioxolan-4-yl]-bis(3,5-dimethylphenyl)methanol is sourced from PubChem (CID 10747536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).