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

C24H31NO6 — CID 71696412

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

N-[2-[4-[(3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-phenylphenyl]ethyl]acetamide (PubChem CID 71696412) has the molecular formula C24H31NO6 and a molecular weight of 429.51 g/mol. Its IUPAC name is N-[2-[4-[(3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-phenylphenyl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[4-[(3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-phenylphenyl]ethyl]acetamide
• PubChem CID: 71696412
• Molecular Formula: C24H31NO6
• Molecular Weight: 429.51 g/mol
• Exact Mass: 429.22
• IUPAC Name: N-[2-[4-[(3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-phenylphenyl]ethyl]acetamide
• SMILES: CO[C@@H]1[C@@H](O)[C@@H](O)C(Oc2ccc(CCNC(C)=O)c(-c3ccccc3)c2)OC1(C)C
• InChI: InChI=1S/C24H31NO6/c1-15(26)25-13-12-17-10-11-18(14-19(17)16-8-6-5-7-9-16)30-23-21(28)20(27)22(29-4)24(2,3)31-23/h5-11,14,20-23,27-28H,12-13H2,1-4H3,(H,25,26)/t20-,21+,22+,23?/m0/s1
• InChIKey: ZNFJDFYHYQOOEY-PZKXETHGSA-N
• XLogP: 2.28
• TPSA: 97.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.51
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-phenylphenyl]ethyl]acetamide?

The IUPAC name of N-[2-[4-[(3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-phenylphenyl]ethyl]acetamide (CID 71696412) is N-[2-[4-[(3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-phenylphenyl]ethyl]acetamide.

What is the SMILES notation for N-[2-[4-[(3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-phenylphenyl]ethyl]acetamide?

The canonical SMILES for N-[2-[4-[(3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-phenylphenyl]ethyl]acetamide is CO[C@@H]1[C@@H](O)[C@@H](O)C(Oc2ccc(CCNC(C)=O)c(-c3ccccc3)c2)OC1(C)C.

What is the InChIKey of N-[2-[4-[(3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-phenylphenyl]ethyl]acetamide?

The InChIKey is ZNFJDFYHYQOOEY-PZKXETHGSA-N. The full InChI is InChI=1S/C24H31NO6/c1-15(26)25-13-12-17-10-11-18(14-19(17)16-8-6-5-7-9-16)30-23-21(28)20(27)22(29-4)24(2,3)31-23/h5-11,14,20-23,27-28H,12-13H2,1-4H3,(H,25,26)/t20-,21+,22+,23?/m0/s1.

What are the key properties of N-[2-[4-[(3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-phenylphenyl]ethyl]acetamide?

N-[2-[4-[(3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-phenylphenyl]ethyl]acetamide has a molecular weight of 429.51 g/mol, XLogP of 2.28, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[(3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-phenylphenyl]ethyl]acetamide is sourced from PubChem (CID 71696412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).