N-[(3R,4R,5S,6R)-2-[(3-benzyl-5-oxo-4-phenyl-2H-furan-2-yl)oxy]-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]acetamide

C26H29NO8 — CID 139586726

IUPACN-[(3R,4R,5S,6R)-2-[(3-benzyl-5-oxo-4-phenyl-2H-furan-2-yl)oxy]-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]acetamide
SMILESCOC[C@H]1OC(OC2OC(=O)C(c3ccccc3)=C2Cc2ccccc2)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C26H29NO8/c1-15(28)27-21-23(30)22(29)19(14-32-2)33-26(21)35-25-18(13-16-9-5-3-6-10-16)20(24(31)34-25)17-11-7-4-8-12-17/h3-12,19,21-23,25-26,29-30H,13-14H2,1-2H3,(H,27,28)/t19-,21-,22-,23-,25?,26?/m1/s1
InChIKeyQPQKEGWINPFRJI-GEUSSHLXSA-N
MW483.52 g/mol
LogP1.18
Rot. Bonds8

About N-[(3R,4R,5S,6R)-2-[(3-benzyl-5-oxo-4-phenyl-2H-furan-2-yl)oxy]-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]acetamide

N-[(3R,4R,5S,6R)-2-[(3-benzyl-5-oxo-4-phenyl-2H-furan-2-yl)oxy]-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]acetamide (PubChem CID 139586726) has the molecular formula C26H29NO8 and a molecular weight of 483.52 g/mol. Its IUPAC name is N-[(3R,4R,5S,6R)-2-[(3-benzyl-5-oxo-4-phenyl-2H-furan-2-yl)oxy]-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3R,4R,5S,6R)-2-[(3-benzyl-5-oxo-4-phenyl-2H-furan-2-yl)oxy]-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]acetamide
PubChem CID139586726
Molecular FormulaC26H29NO8
Molecular Weight483.52 g/mol
Exact Mass483.19
IUPAC NameN-[(3R,4R,5S,6R)-2-[(3-benzyl-5-oxo-4-phenyl-2H-furan-2-yl)oxy]-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]acetamide
SMILESCOC[C@H]1OC(OC2OC(=O)C(c3ccccc3)=C2Cc2ccccc2)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C26H29NO8/c1-15(28)27-21-23(30)22(29)19(14-32-2)33-26(21)35-25-18(13-16-9-5-3-6-10-16)20(24(31)34-25)17-11-7-4-8-12-17/h3-12,19,21-23,25-26,29-30H,13-14H2,1-2H3,(H,27,28)/t19-,21-,22-,23-,25?,26?/m1/s1
InChIKeyQPQKEGWINPFRJI-GEUSSHLXSA-N
XLogP1.18
TPSA123.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R,5S,6R)-2-[(3-benzyl-5-oxo-4-phenyl-2H-furan-2-yl)oxy]-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]acetamide?
The IUPAC name of N-[(3R,4R,5S,6R)-2-[(3-benzyl-5-oxo-4-phenyl-2H-furan-2-yl)oxy]-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]acetamide (CID 139586726) is N-[(3R,4R,5S,6R)-2-[(3-benzyl-5-oxo-4-phenyl-2H-furan-2-yl)oxy]-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for N-[(3R,4R,5S,6R)-2-[(3-benzyl-5-oxo-4-phenyl-2H-furan-2-yl)oxy]-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]acetamide?
The canonical SMILES for N-[(3R,4R,5S,6R)-2-[(3-benzyl-5-oxo-4-phenyl-2H-furan-2-yl)oxy]-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]acetamide is COC[C@H]1OC(OC2OC(=O)C(c3ccccc3)=C2Cc2ccccc2)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O.
What is the InChIKey of N-[(3R,4R,5S,6R)-2-[(3-benzyl-5-oxo-4-phenyl-2H-furan-2-yl)oxy]-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]acetamide?
The InChIKey is QPQKEGWINPFRJI-GEUSSHLXSA-N. The full InChI is InChI=1S/C26H29NO8/c1-15(28)27-21-23(30)22(29)19(14-32-2)33-26(21)35-25-18(13-16-9-5-3-6-10-16)20(24(31)34-25)17-11-7-4-8-12-17/h3-12,19,21-23,25-26,29-30H,13-14H2,1-2H3,(H,27,28)/t19-,21-,22-,23-,25?,26?/m1/s1.
What are the key properties of N-[(3R,4R,5S,6R)-2-[(3-benzyl-5-oxo-4-phenyl-2H-furan-2-yl)oxy]-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]acetamide?
N-[(3R,4R,5S,6R)-2-[(3-benzyl-5-oxo-4-phenyl-2H-furan-2-yl)oxy]-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]acetamide has a molecular weight of 483.52 g/mol, XLogP of 1.18, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R,5S,6R)-2-[(3-benzyl-5-oxo-4-phenyl-2H-furan-2-yl)oxy]-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 139586726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).