[2-[(4-methoxyphenyl)methyl]phenyl]-[(2R,3R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanone

C49H48O7 — CID 163468376

IUPAC[2-[(4-methoxyphenyl)methyl]phenyl]-[(2R,3R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanone
SMILESCOc1ccc(Cc2ccccc2C(=O)[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)cc1
InChIInChI=1S/C49H48O7/c1-51-42-28-26-36(27-29-42)30-41-24-14-15-25-43(41)45(50)47-49(55-34-40-22-12-5-13-23-40)48(54-33-39-20-10-4-11-21-39)46(53-32-38-18-8-3-9-19-38)44(56-47)35-52-31-37-16-6-2-7-17-37/h2-29,44,46-49H,30-35H2,1H3/t44-,46-,47+,48?,49?/m1/s1
InChIKeyBUNPMEPUTGEQNN-PWYVFOOOSA-N
MW748.92 g/mol
LogP9.21
Rot. Bonds18

About [2-[(4-methoxyphenyl)methyl]phenyl]-[(2R,3R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanone

[2-[(4-methoxyphenyl)methyl]phenyl]-[(2R,3R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanone (PubChem CID 163468376) has the molecular formula C49H48O7 and a molecular weight of 748.92 g/mol. Its IUPAC name is [2-[(4-methoxyphenyl)methyl]phenyl]-[(2R,3R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanone.

Molecular Properties

Compound Name[2-[(4-methoxyphenyl)methyl]phenyl]-[(2R,3R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanone
PubChem CID163468376
Molecular FormulaC49H48O7
Molecular Weight748.92 g/mol
Exact Mass748.34
IUPAC Name[2-[(4-methoxyphenyl)methyl]phenyl]-[(2R,3R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanone
SMILESCOc1ccc(Cc2ccccc2C(=O)[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)cc1
InChIInChI=1S/C49H48O7/c1-51-42-28-26-36(27-29-42)30-41-24-14-15-25-43(41)45(50)47-49(55-34-40-22-12-5-13-23-40)48(54-33-39-20-10-4-11-21-39)46(53-32-38-18-8-3-9-19-38)44(56-47)35-52-31-37-16-6-2-7-17-37/h2-29,44,46-49H,30-35H2,1H3/t44-,46-,47+,48?,49?/m1/s1
InChIKeyBUNPMEPUTGEQNN-PWYVFOOOSA-N
XLogP9.21
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.92
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[(4-methoxyphenyl)methyl]phenyl]-[(2R,3R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanone with MolForge

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Related Compounds

(2S,3R,4S,5R,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 171125035
phenyl-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanone
CID 146165841
(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid
CID 102396248
(2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-2-methylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10864943
(2S,3R,4S,5S,6R)-2-fluoro-4-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10951949
(2S,3S,4R,5R,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 59899439
(2R,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5,6-tetrakis(phenylmethoxy)oxane
CID 10887663
(2R,3R,4S,5S,6R)-3,4-dimethoxy-6-[(4-methoxyphenyl)methoxymethyl]-5-phenylmethoxyoxan-2-ol
CID 171123644
(2S,3S,4R,5R,6R)-2-ethenyl-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 25169660
1-[(2S,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethane-1,2-diol
CID 25170284
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
(2R,3R,4S,5R)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane
CID 102575527

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxyphenyl)methyl]phenyl]-[(2R,3R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanone?
The IUPAC name of [2-[(4-methoxyphenyl)methyl]phenyl]-[(2R,3R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanone (CID 163468376) is [2-[(4-methoxyphenyl)methyl]phenyl]-[(2R,3R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanone.
What is the SMILES notation for [2-[(4-methoxyphenyl)methyl]phenyl]-[(2R,3R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanone?
The canonical SMILES for [2-[(4-methoxyphenyl)methyl]phenyl]-[(2R,3R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanone is COc1ccc(Cc2ccccc2C(=O)[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)cc1.
What is the InChIKey of [2-[(4-methoxyphenyl)methyl]phenyl]-[(2R,3R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanone?
The InChIKey is BUNPMEPUTGEQNN-PWYVFOOOSA-N. The full InChI is InChI=1S/C49H48O7/c1-51-42-28-26-36(27-29-42)30-41-24-14-15-25-43(41)45(50)47-49(55-34-40-22-12-5-13-23-40)48(54-33-39-20-10-4-11-21-39)46(53-32-38-18-8-3-9-19-38)44(56-47)35-52-31-37-16-6-2-7-17-37/h2-29,44,46-49H,30-35H2,1H3/t44-,46-,47+,48?,49?/m1/s1.
What are the key properties of [2-[(4-methoxyphenyl)methyl]phenyl]-[(2R,3R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanone?
[2-[(4-methoxyphenyl)methyl]phenyl]-[(2R,3R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanone has a molecular weight of 748.92 g/mol, XLogP of 9.21, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxyphenyl)methyl]phenyl]-[(2R,3R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanone is sourced from PubChem (CID 163468376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).