[(3S,4S,5S,6R)-5,6-dihydroxy-1-[(1R)-1-naphthalen-1-ylethyl]-4-phenylmethoxyazepan-3-yl] acetate

C27H31NO5 — CID 50906315

IUPAC[(3S,4S,5S,6R)-5,6-dihydroxy-1-[(1R)-1-naphthalen-1-ylethyl]-4-phenylmethoxyazepan-3-yl] acetate
SMILESCC(=O)O[C@H]1CN([C@H](C)c2cccc3ccccc23)C[C@@H](O)[C@H](O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C27H31NO5/c1-18(22-14-8-12-21-11-6-7-13-23(21)22)28-15-24(30)26(31)27(25(16-28)33-19(2)29)32-17-20-9-4-3-5-10-20/h3-14,18,24-27,30-31H,15-17H2,1-2H3/t18-,24-,25+,26+,27-/m1/s1
InChIKeyQCLIWOLTXPTGQT-ZFEZNFARSA-N
MW449.55 g/mol
LogP3.46
Rot. Bonds6

About [(3S,4S,5S,6R)-5,6-dihydroxy-1-[(1R)-1-naphthalen-1-ylethyl]-4-phenylmethoxyazepan-3-yl] acetate

[(3S,4S,5S,6R)-5,6-dihydroxy-1-[(1R)-1-naphthalen-1-ylethyl]-4-phenylmethoxyazepan-3-yl] acetate (PubChem CID 50906315) has the molecular formula C27H31NO5 and a molecular weight of 449.55 g/mol. Its IUPAC name is [(3S,4S,5S,6R)-5,6-dihydroxy-1-[(1R)-1-naphthalen-1-ylethyl]-4-phenylmethoxyazepan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,5S,6R)-5,6-dihydroxy-1-[(1R)-1-naphthalen-1-ylethyl]-4-phenylmethoxyazepan-3-yl] acetate
PubChem CID50906315
Molecular FormulaC27H31NO5
Molecular Weight449.55 g/mol
Exact Mass449.22
IUPAC Name[(3S,4S,5S,6R)-5,6-dihydroxy-1-[(1R)-1-naphthalen-1-ylethyl]-4-phenylmethoxyazepan-3-yl] acetate
SMILESCC(=O)O[C@H]1CN([C@H](C)c2cccc3ccccc23)C[C@@H](O)[C@H](O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C27H31NO5/c1-18(22-14-8-12-21-11-6-7-13-23(21)22)28-15-24(30)26(31)27(25(16-28)33-19(2)29)32-17-20-9-4-3-5-10-20/h3-14,18,24-27,30-31H,15-17H2,1-2H3/t18-,24-,25+,26+,27-/m1/s1
InChIKeyQCLIWOLTXPTGQT-ZFEZNFARSA-N
XLogP3.46
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3S,4S,5S,6R)-5,6-dihydroxy-1-[(1R)-1-naphthalen-1-ylethyl]-4-phenylmethoxyazepan-3-yl] acetate with MolForge

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Related Compounds

1-(1-naphthalen-1-ylethyl)azetidin-3-ol
CID 23381710
2-[1-(1-naphthalen-1-ylethyl)azetidin-3-yl]acetic acid
CID 65069244
[(2R,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921480
[(1S,2R,3R,4S,5R,6S)-3-hydroxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] acetate
CID 10674783
[(2S,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921481
[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] acetate
CID 101210421
1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carboxylic acid
CID 155289856
[(1R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)cyclohex-2-en-1-yl] acetate
CID 11396973
(2,6-dimethyl-3-phenylmethoxyoxan-4-yl) acetate
CID 59913097
(1-benzyl-4-hydroxypyrrolidin-3-yl) acetate
CID 139629969
[(1R,4R,5S,6R)-4,5-dihydroxy-6-phenylmethoxycyclohex-2-en-1-yl] acetate
CID 10945763
(2,6-dimethyl-3-phenylmethoxyoxan-4-yl) acetate;methane
CID 158693531

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5S,6R)-5,6-dihydroxy-1-[(1R)-1-naphthalen-1-ylethyl]-4-phenylmethoxyazepan-3-yl] acetate?
The IUPAC name of [(3S,4S,5S,6R)-5,6-dihydroxy-1-[(1R)-1-naphthalen-1-ylethyl]-4-phenylmethoxyazepan-3-yl] acetate (CID 50906315) is [(3S,4S,5S,6R)-5,6-dihydroxy-1-[(1R)-1-naphthalen-1-ylethyl]-4-phenylmethoxyazepan-3-yl] acetate.
What is the SMILES notation for [(3S,4S,5S,6R)-5,6-dihydroxy-1-[(1R)-1-naphthalen-1-ylethyl]-4-phenylmethoxyazepan-3-yl] acetate?
The canonical SMILES for [(3S,4S,5S,6R)-5,6-dihydroxy-1-[(1R)-1-naphthalen-1-ylethyl]-4-phenylmethoxyazepan-3-yl] acetate is CC(=O)O[C@H]1CN([C@H](C)c2cccc3ccccc23)C[C@@H](O)[C@H](O)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(3S,4S,5S,6R)-5,6-dihydroxy-1-[(1R)-1-naphthalen-1-ylethyl]-4-phenylmethoxyazepan-3-yl] acetate?
The InChIKey is QCLIWOLTXPTGQT-ZFEZNFARSA-N. The full InChI is InChI=1S/C27H31NO5/c1-18(22-14-8-12-21-11-6-7-13-23(21)22)28-15-24(30)26(31)27(25(16-28)33-19(2)29)32-17-20-9-4-3-5-10-20/h3-14,18,24-27,30-31H,15-17H2,1-2H3/t18-,24-,25+,26+,27-/m1/s1.
What are the key properties of [(3S,4S,5S,6R)-5,6-dihydroxy-1-[(1R)-1-naphthalen-1-ylethyl]-4-phenylmethoxyazepan-3-yl] acetate?
[(3S,4S,5S,6R)-5,6-dihydroxy-1-[(1R)-1-naphthalen-1-ylethyl]-4-phenylmethoxyazepan-3-yl] acetate has a molecular weight of 449.55 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5S,6R)-5,6-dihydroxy-1-[(1R)-1-naphthalen-1-ylethyl]-4-phenylmethoxyazepan-3-yl] acetate is sourced from PubChem (CID 50906315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).