N-[2-[4-[(3R,4S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(2-methylsulfanylphenyl)phenyl]ethyl]acetamide

C25H33NO6S — CID 139430956

IUPACN-[2-[4-[(3R,4S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(2-methylsulfanylphenyl)phenyl]ethyl]acetamide
SMILESCOC1[C@@H](O)[C@@H](O)C(Oc2ccc(CCNC(C)=O)c(-c3ccccc3SC)c2)OC1(C)C
InChIInChI=1S/C25H33NO6S/c1-15(27)26-13-12-16-10-11-17(14-19(16)18-8-6-7-9-20(18)33-5)31-24-22(29)21(28)23(30-4)25(2,3)32-24/h6-11,14,21-24,28-29H,12-13H2,1-5H3,(H,26,27)/t21-,22+,23?,24?/m0/s1
InChIKeyUSRKXLZYHVZAKQ-APCZXGEWSA-N
MW475.61 g/mol
LogP3.00
Rot. Bonds8

About N-[2-[4-[(3R,4S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(2-methylsulfanylphenyl)phenyl]ethyl]acetamide

N-[2-[4-[(3R,4S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(2-methylsulfanylphenyl)phenyl]ethyl]acetamide (PubChem CID 139430956) has the molecular formula C25H33NO6S and a molecular weight of 475.61 g/mol. Its IUPAC name is N-[2-[4-[(3R,4S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(2-methylsulfanylphenyl)phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[4-[(3R,4S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(2-methylsulfanylphenyl)phenyl]ethyl]acetamide
PubChem CID139430956
Molecular FormulaC25H33NO6S
Molecular Weight475.61 g/mol
Exact Mass475.20
IUPAC NameN-[2-[4-[(3R,4S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(2-methylsulfanylphenyl)phenyl]ethyl]acetamide
SMILESCOC1[C@@H](O)[C@@H](O)C(Oc2ccc(CCNC(C)=O)c(-c3ccccc3SC)c2)OC1(C)C
InChIInChI=1S/C25H33NO6S/c1-15(27)26-13-12-16-10-11-17(14-19(16)18-8-6-7-9-20(18)33-5)31-24-22(29)21(28)23(30-4)25(2,3)32-24/h6-11,14,21-24,28-29H,12-13H2,1-5H3,(H,26,27)/t21-,22+,23?,24?/m0/s1
InChIKeyUSRKXLZYHVZAKQ-APCZXGEWSA-N
XLogP3.00
TPSA97.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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
CID 160973631
CID 160973631
N-[2-[4-[[(7R,8R,9S,10R)-8,9-dihydroxy-10-methoxy-6-oxaspiro[4.5]dec-2-en-7-yl]oxy]-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 153365103
5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-N-(2-phenylethyl)-2-(4-phenylphenyl)benzamide
CID 16664652
[(3R,4R,5R,6R)-6-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-3,5-dibenzoyloxy-2,2-dimethyloxan-4-yl] benzoate
CID 147575134
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
N-benzyl-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-phenylbenzamide
CID 16664408
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-benzyl-5-[(2R,3R,4S,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(4-methoxyphenyl)benzamide
CID 102086891
N-[2-[4-[[(3aR,4S,6S,7S,7aR)-7-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 158691843
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(3R,4S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(2-methylsulfanylphenyl)phenyl]ethyl]acetamide?
The IUPAC name of N-[2-[4-[(3R,4S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(2-methylsulfanylphenyl)phenyl]ethyl]acetamide (CID 139430956) is N-[2-[4-[(3R,4S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(2-methylsulfanylphenyl)phenyl]ethyl]acetamide.
What is the SMILES notation for N-[2-[4-[(3R,4S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(2-methylsulfanylphenyl)phenyl]ethyl]acetamide?
The canonical SMILES for N-[2-[4-[(3R,4S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(2-methylsulfanylphenyl)phenyl]ethyl]acetamide is COC1[C@@H](O)[C@@H](O)C(Oc2ccc(CCNC(C)=O)c(-c3ccccc3SC)c2)OC1(C)C.
What is the InChIKey of N-[2-[4-[(3R,4S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(2-methylsulfanylphenyl)phenyl]ethyl]acetamide?
The InChIKey is USRKXLZYHVZAKQ-APCZXGEWSA-N. The full InChI is InChI=1S/C25H33NO6S/c1-15(27)26-13-12-16-10-11-17(14-19(16)18-8-6-7-9-20(18)33-5)31-24-22(29)21(28)23(30-4)25(2,3)32-24/h6-11,14,21-24,28-29H,12-13H2,1-5H3,(H,26,27)/t21-,22+,23?,24?/m0/s1.
What are the key properties of N-[2-[4-[(3R,4S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(2-methylsulfanylphenyl)phenyl]ethyl]acetamide?
N-[2-[4-[(3R,4S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(2-methylsulfanylphenyl)phenyl]ethyl]acetamide has a molecular weight of 475.61 g/mol, XLogP of 3.00, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(3R,4S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(2-methylsulfanylphenyl)phenyl]ethyl]acetamide is sourced from PubChem (CID 139430956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).