[(2S,3R,4R)-4-[(4-phenylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methanol

C27H30O5 — CID 118606462

IUPAC[(2S,3R,4R)-4-[(4-phenylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methanol
SMILESCOc1cc([C@H]2OC[C@H](Cc3ccc(-c4ccccc4)cc3)[C@@H]2CO)cc(OC)c1OC
InChIInChI=1S/C27H30O5/c1-29-24-14-21(15-25(30-2)27(24)31-3)26-23(16-28)22(17-32-26)13-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,14-15,22-23,26,28H,13,16-17H2,1-3H3/t22-,23-,26+/m0/s1
InChIKeyPDBXWATXOJDPIZ-JCYRPKCISA-N
MW434.53 g/mol
LogP4.92
Rot. Bonds8

About [(2S,3R,4R)-4-[(4-phenylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methanol

[(2S,3R,4R)-4-[(4-phenylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methanol (PubChem CID 118606462) has the molecular formula C27H30O5 and a molecular weight of 434.53 g/mol. Its IUPAC name is [(2S,3R,4R)-4-[(4-phenylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methanol.

Molecular Properties

Compound Name[(2S,3R,4R)-4-[(4-phenylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methanol
PubChem CID118606462
Molecular FormulaC27H30O5
Molecular Weight434.53 g/mol
Exact Mass434.21
IUPAC Name[(2S,3R,4R)-4-[(4-phenylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methanol
SMILESCOc1cc([C@H]2OC[C@H](Cc3ccc(-c4ccccc4)cc3)[C@@H]2CO)cc(OC)c1OC
InChIInChI=1S/C27H30O5/c1-29-24-14-21(15-25(30-2)27(24)31-3)26-23(16-28)22(17-32-26)13-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,14-15,22-23,26,28H,13,16-17H2,1-3H3/t22-,23-,26+/m0/s1
InChIKeyPDBXWATXOJDPIZ-JCYRPKCISA-N
XLogP4.92
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(3R,4R,5S)-4-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl]-2-methoxyphenol
CID 14655034
(Z)-2-methyl-N-[[(2S,3R,4R)-4-[(4-phenylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl]but-2-enamide
CID 170243761
(Z)-N-[[(2S,3R,4R)-4-[(4-iodophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl]-2-methylbut-2-enamide
CID 170243733
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[[(5S)-4-(hydroxymethyl)-5-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]oxolan-3-yl]methyl]-2-methoxyphenoxy]oxane-3,4,5-triol
CID 11802711
(E)-5-[2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]pent-2-en-1-ol
CID 118610081
[(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methanol;[(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl 2,2-dimethylpropanoate
CID 158454220
4-[[(3R,4S,5R)-4-(hydroxymethyl)-5-(4-hydroxyphenyl)oxolan-3-yl]methyl]phenol
CID 57328685
(2S,3S,4S,5R,6R)-6-[4-[(2S,3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenoxy]oxane-2,3,4,5-tetrol
CID 86575628
(S)-(3,4-dimethoxyphenyl)-[(3R,4S,5R)-4-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methanol
CID 25233910
(2R,3S,4R,5R,6S)-2-[4-[(2R,3R,4S)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124905342
(2S,3R,4S,5S,6R)-2-[4-[[(3S,4S,5R)-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102322385
(2S,3R,4R)-3,4-bis[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol
CID 162911530

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R)-4-[(4-phenylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methanol?
The IUPAC name of [(2S,3R,4R)-4-[(4-phenylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methanol (CID 118606462) is [(2S,3R,4R)-4-[(4-phenylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methanol.
What is the SMILES notation for [(2S,3R,4R)-4-[(4-phenylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methanol?
The canonical SMILES for [(2S,3R,4R)-4-[(4-phenylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methanol is COc1cc([C@H]2OC[C@H](Cc3ccc(-c4ccccc4)cc3)[C@@H]2CO)cc(OC)c1OC.
What is the InChIKey of [(2S,3R,4R)-4-[(4-phenylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methanol?
The InChIKey is PDBXWATXOJDPIZ-JCYRPKCISA-N. The full InChI is InChI=1S/C27H30O5/c1-29-24-14-21(15-25(30-2)27(24)31-3)26-23(16-28)22(17-32-26)13-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,14-15,22-23,26,28H,13,16-17H2,1-3H3/t22-,23-,26+/m0/s1.
What are the key properties of [(2S,3R,4R)-4-[(4-phenylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methanol?
[(2S,3R,4R)-4-[(4-phenylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methanol has a molecular weight of 434.53 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R)-4-[(4-phenylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methanol is sourced from PubChem (CID 118606462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).