[(2R,3R,4S,5R,6S)-4,5-dibenzoyl-3,4,5-trihydroxy-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-3-yl]-phenylmethanone

C41H36O10 — CID 69477950

IUPAC[(2R,3R,4S,5R,6S)-4,5-dibenzoyl-3,4,5-trihydroxy-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-3-yl]-phenylmethanone
SMILESCOc1ccc(Cc2ccccc2O[C@@H]2O[C@H](CO)[C@](O)(C(=O)c3ccccc3)[C@@](O)(C(=O)c3ccccc3)[C@]2(O)C(=O)c2ccccc2)cc1
InChIInChI=1S/C41H36O10/c1-49-32-23-21-27(22-24-32)25-31-19-11-12-20-33(31)50-38-40(47,36(44)29-15-7-3-8-16-29)41(48,37(45)30-17-9-4-10-18-30)39(46,34(26-42)51-38)35(43)28-13-5-2-6-14-28/h2-24,34,38,42,46-48H,25-26H2,1H3/t34-,38-,39+,40+,41+/m1/s1
InChIKeyPFVWWJHHJCFPSW-VRGRYHIJSA-N
MW688.73 g/mol
LogP4.22
Rot. Bonds12

About [(2R,3R,4S,5R,6S)-4,5-dibenzoyl-3,4,5-trihydroxy-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-3-yl]-phenylmethanone

[(2R,3R,4S,5R,6S)-4,5-dibenzoyl-3,4,5-trihydroxy-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-3-yl]-phenylmethanone (PubChem CID 69477950) has the molecular formula C41H36O10 and a molecular weight of 688.73 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-4,5-dibenzoyl-3,4,5-trihydroxy-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-4,5-dibenzoyl-3,4,5-trihydroxy-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-3-yl]-phenylmethanone
PubChem CID69477950
Molecular FormulaC41H36O10
Molecular Weight688.73 g/mol
Exact Mass688.23
IUPAC Name[(2R,3R,4S,5R,6S)-4,5-dibenzoyl-3,4,5-trihydroxy-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-3-yl]-phenylmethanone
SMILESCOc1ccc(Cc2ccccc2O[C@@H]2O[C@H](CO)[C@](O)(C(=O)c3ccccc3)[C@@](O)(C(=O)c3ccccc3)[C@]2(O)C(=O)c2ccccc2)cc1
InChIInChI=1S/C41H36O10/c1-49-32-23-21-27(22-24-32)25-31-19-11-12-20-33(31)50-38-40(47,36(44)29-15-7-3-8-16-29)41(48,37(45)30-17-9-4-10-18-30)39(46,34(26-42)51-38)35(43)28-13-5-2-6-14-28/h2-24,34,38,42,46-48H,25-26H2,1H3/t34-,38-,39+,40+,41+/m1/s1
InChIKeyPFVWWJHHJCFPSW-VRGRYHIJSA-N
XLogP4.22
TPSA159.82 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.73
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze [(2R,3R,4S,5R,6S)-4,5-dibenzoyl-3,4,5-trihydroxy-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-3-yl]-phenylmethanone with MolForge

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Related Compounds

(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]phenoxy]-3-methyloxane-3,4,5-triol
CID 68989703
2-methoxyethyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[2-[(4-methoxyphenyl)methyl]phenoxy]oxane-3-carboxylate
CID 91400947
2-[2-[(4-methoxyphenyl)methyl]phenoxy]-6-methyloxane-3,4,5-triol
CID 70981169
(3S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxane-3,4-diol
CID 170396579
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl propanoate
CID 91181002
[2-[(4-methoxyphenyl)methyl]phenyl]-phenylmethanone
CID 14451235
2-[2-[(4-methoxyphenyl)methyl]phenyl]acetic acid
CID 12743493
ethyl [3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl carbonate
CID 22506569
(2S,6R)-2-[2-[(4-methoxyphenyl)methyl]phenoxy]-6-methyloxane
CID 66634376
methyl [(E)-[(3S,5R)-3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-ylidene]methyl] carbonate
CID 143898481
hydroxy-[[4-hydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methoxy]-oxoazanium
CID 123853344
(2R,3S,4R,5R,6S)-6-[5-amino-2-[(4-methoxyphenyl)methyl]phenoxy]-2-(hydroxymethyl)-3-methyloxane-3,4,5-triol
CID 68986257

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-4,5-dibenzoyl-3,4,5-trihydroxy-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-3-yl]-phenylmethanone?
The IUPAC name of [(2R,3R,4S,5R,6S)-4,5-dibenzoyl-3,4,5-trihydroxy-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-3-yl]-phenylmethanone (CID 69477950) is [(2R,3R,4S,5R,6S)-4,5-dibenzoyl-3,4,5-trihydroxy-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-3-yl]-phenylmethanone.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-4,5-dibenzoyl-3,4,5-trihydroxy-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-3-yl]-phenylmethanone?
The canonical SMILES for [(2R,3R,4S,5R,6S)-4,5-dibenzoyl-3,4,5-trihydroxy-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-3-yl]-phenylmethanone is COc1ccc(Cc2ccccc2O[C@@H]2O[C@H](CO)[C@](O)(C(=O)c3ccccc3)[C@@](O)(C(=O)c3ccccc3)[C@]2(O)C(=O)c2ccccc2)cc1.
What is the InChIKey of [(2R,3R,4S,5R,6S)-4,5-dibenzoyl-3,4,5-trihydroxy-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-3-yl]-phenylmethanone?
The InChIKey is PFVWWJHHJCFPSW-VRGRYHIJSA-N. The full InChI is InChI=1S/C41H36O10/c1-49-32-23-21-27(22-24-32)25-31-19-11-12-20-33(31)50-38-40(47,36(44)29-15-7-3-8-16-29)41(48,37(45)30-17-9-4-10-18-30)39(46,34(26-42)51-38)35(43)28-13-5-2-6-14-28/h2-24,34,38,42,46-48H,25-26H2,1H3/t34-,38-,39+,40+,41+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-4,5-dibenzoyl-3,4,5-trihydroxy-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-3-yl]-phenylmethanone?
[(2R,3R,4S,5R,6S)-4,5-dibenzoyl-3,4,5-trihydroxy-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-3-yl]-phenylmethanone has a molecular weight of 688.73 g/mol, XLogP of 4.22, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-4,5-dibenzoyl-3,4,5-trihydroxy-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-3-yl]-phenylmethanone is sourced from PubChem (CID 69477950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).