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

C26H30FNO6 — CID 153365103

IUPACN-[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
SMILESCO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc(CCNC(C)=O)c(-c3cccc(F)c3)c2)OC12CC=CC2
InChIInChI=1S/C26H30FNO6/c1-16(29)28-13-10-17-8-9-20(15-21(17)18-6-5-7-19(27)14-18)33-25-23(31)22(30)24(32-2)26(34-25)11-3-4-12-26/h3-9,14-15,22-25,30-31H,10-13H2,1-2H3,(H,28,29)/t22-,23+,24+,25+/m0/s1
InChIKeyBJBAPUHNMWQBOJ-ZYQDXHPFSA-N
MW471.53 g/mol
LogP2.73
Rot. Bonds7

About 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

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 (PubChem CID 153365103) has the molecular formula C26H30FNO6 and a molecular weight of 471.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID153365103
Molecular FormulaC26H30FNO6
Molecular Weight471.53 g/mol
Exact Mass471.21
IUPAC NameN-[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
SMILESCO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc(CCNC(C)=O)c(-c3cccc(F)c3)c2)OC12CC=CC2
InChIInChI=1S/C26H30FNO6/c1-16(29)28-13-10-17-8-9-20(15-21(17)18-6-5-7-19(27)14-18)33-25-23(31)22(30)24(32-2)26(34-25)11-3-4-12-26/h3-9,14-15,22-25,30-31H,10-13H2,1-2H3,(H,28,29)/t22-,23+,24+,25+/m0/s1
InChIKeyBJBAPUHNMWQBOJ-ZYQDXHPFSA-N
XLogP2.73
TPSA97.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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-[2-[4-(3,4-dihydroxyoxolan-2-yl)oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 134297173
N-[2-[4-[(3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-phenylphenyl]ethyl]acetamide
CID 71696412
CID 160973631
CID 160973631
N-[2-[4-[(2R,3R,4S,5R,6R)-6-butyl-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 170405856
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
N-[2-[4-[(2S,3R,4S,5R,6R)-3,4-dihydroxy-5-methoxy-6-prop-2-enyloxan-2-yl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 153364985
N-[2-[4-[[(3aR,4S,6S,7S,7aR)-7-hydroxy-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 153365052
[(3R,4R,5R,6R)-6-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-3,5-dibenzoyloxy-2,2-dimethyloxan-4-yl] benzoate
CID 147575134
[(2S,3R,4R,5R,6S)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-4-hydroxy-5-methoxy-6-methyloxan-3-yl] benzoate
CID 163513640
[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenyl] acetate
CID 159122206
N-[2-[4-[(3R,4S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(2-methylsulfanylphenyl)phenyl]ethyl]acetamide
CID 139430956

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc(CCNC(C)=O)c(-c3cccc(F)c3)c2)OC12CC=CC2.
What is the InChIKey of 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?
The InChIKey is BJBAPUHNMWQBOJ-ZYQDXHPFSA-N. The full InChI is InChI=1S/C26H30FNO6/c1-16(29)28-13-10-17-8-9-20(15-21(17)18-6-5-7-19(27)14-18)33-25-23(31)22(30)24(32-2)26(34-25)11-3-4-12-26/h3-9,14-15,22-25,30-31H,10-13H2,1-2H3,(H,28,29)/t22-,23+,24+,25+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 471.53 g/mol, XLogP of 2.73, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153365103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).