N-benzyl-5-[(2R,3R,4S,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(4-methoxyphenyl)benzamide

C29H33NO7 — CID 102086891

IUPACN-benzyl-5-[(2R,3R,4S,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(-c2ccc(O[C@@H]3OC(C)(C)[C@@H](OC)[C@@H](O)[C@H]3O)cc2C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C29H33NO7/c1-29(2)26(35-4)24(31)25(32)28(37-29)36-21-14-15-22(19-10-12-20(34-3)13-11-19)23(16-21)27(33)30-17-18-8-6-5-7-9-18/h5-16,24-26,28,31-32H,17H2,1-4H3,(H,30,33)/t24-,25+,26-,28+/m0/s1
InChIKeyMHNIVZGWSZKEQG-WLBXEJSFSA-N
MW507.58 g/mol
LogP3.54
Rot. Bonds8

About N-benzyl-5-[(2R,3R,4S,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(4-methoxyphenyl)benzamide

N-benzyl-5-[(2R,3R,4S,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(4-methoxyphenyl)benzamide (PubChem CID 102086891) has the molecular formula C29H33NO7 and a molecular weight of 507.58 g/mol. Its IUPAC name is N-benzyl-5-[(2R,3R,4S,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(4-methoxyphenyl)benzamide.

Molecular Properties

Compound NameN-benzyl-5-[(2R,3R,4S,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(4-methoxyphenyl)benzamide
PubChem CID102086891
Molecular FormulaC29H33NO7
Molecular Weight507.58 g/mol
Exact Mass507.23
IUPAC NameN-benzyl-5-[(2R,3R,4S,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(-c2ccc(O[C@@H]3OC(C)(C)[C@@H](OC)[C@@H](O)[C@H]3O)cc2C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C29H33NO7/c1-29(2)26(35-4)24(31)25(32)28(37-29)36-21-14-15-22(19-10-12-20(34-3)13-11-19)23(16-21)27(33)30-17-18-8-6-5-7-9-18/h5-16,24-26,28,31-32H,17H2,1-4H3,(H,30,33)/t24-,25+,26-,28+/m0/s1
InChIKeyMHNIVZGWSZKEQG-WLBXEJSFSA-N
XLogP3.54
TPSA106.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.58
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-benzyl-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-phenylbenzamide
CID 16664408
N-benzyl-5-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-2-(4-phenoxyphenyl)benzamide
CID 73302594
N-benzyl-5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(4-phenoxyphenyl)benzamide
CID 16664653
5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(3-methoxyphenyl)-N-(3-phenylpropyl)benzamide
CID 16664400
2-dibenzofuran-4-yl-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-N-(2-phenylethyl)benzamide
CID 16665005
2-dibenzofuran-4-yl-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-N-(3-phenylpropyl)benzamide
CID 16665001
N-[2-[4-[(3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-phenylphenyl]ethyl]acetamide
CID 71696412
N-[2-[4-[(3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 71696417
N-benzyl-4-(4-methoxyphenyl)-5-methylthiophene-2-carboxamide
CID 112760256
N-benzyl-5-(4-methoxyphenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carboxamide
CID 7307045
2-(4-methoxyphenyl)-N-[[3-[[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]methyl]phenyl]methyl]quinoline-4-carboxamide
CID 5101494
benzyl N-[7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamate
CID 87265704

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[(2R,3R,4S,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(4-methoxyphenyl)benzamide?
The IUPAC name of N-benzyl-5-[(2R,3R,4S,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(4-methoxyphenyl)benzamide (CID 102086891) is N-benzyl-5-[(2R,3R,4S,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(4-methoxyphenyl)benzamide.
What is the SMILES notation for N-benzyl-5-[(2R,3R,4S,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(4-methoxyphenyl)benzamide?
The canonical SMILES for N-benzyl-5-[(2R,3R,4S,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(4-methoxyphenyl)benzamide is COc1ccc(-c2ccc(O[C@@H]3OC(C)(C)[C@@H](OC)[C@@H](O)[C@H]3O)cc2C(=O)NCc2ccccc2)cc1.
What is the InChIKey of N-benzyl-5-[(2R,3R,4S,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(4-methoxyphenyl)benzamide?
The InChIKey is MHNIVZGWSZKEQG-WLBXEJSFSA-N. The full InChI is InChI=1S/C29H33NO7/c1-29(2)26(35-4)24(31)25(32)28(37-29)36-21-14-15-22(19-10-12-20(34-3)13-11-19)23(16-21)27(33)30-17-18-8-6-5-7-9-18/h5-16,24-26,28,31-32H,17H2,1-4H3,(H,30,33)/t24-,25+,26-,28+/m0/s1.
What are the key properties of N-benzyl-5-[(2R,3R,4S,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(4-methoxyphenyl)benzamide?
N-benzyl-5-[(2R,3R,4S,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(4-methoxyphenyl)benzamide has a molecular weight of 507.58 g/mol, XLogP of 3.54, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[(2R,3R,4S,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(4-methoxyphenyl)benzamide is sourced from PubChem (CID 102086891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).