9-hydroxy-3-[(1S)-1-(3-methoxyphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one

C36H50N2O8 — CID 160709287

IUPAC9-hydroxy-3-[(1S)-1-(3-methoxyphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one
SMILESCOc1cccc([C@H](C)N2CCC3(CCC(O)CC3)OC2=O)c1.COc1cccc([C@H](C)N2CCC3(CCC(O)CC3)OC2=O)c1
InChIInChI=1S/2C18H25NO4/c2*1-13(14-4-3-5-16(12-14)22-2)19-11-10-18(23-17(19)21)8-6-15(20)7-9-18/h2*3-5,12-13,15,20H,6-11H2,1-2H3/t2*13-,15?,18?/m00/s1
InChIKeyRRQGTRGZZOGUHS-IWSURQDPSA-N
MW638.80 g/mol
LogP6.54
Rot. Bonds6

About 9-hydroxy-3-[(1S)-1-(3-methoxyphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one

9-hydroxy-3-[(1S)-1-(3-methoxyphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one (PubChem CID 160709287) has the molecular formula C36H50N2O8 and a molecular weight of 638.80 g/mol. Its IUPAC name is 9-hydroxy-3-[(1S)-1-(3-methoxyphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name9-hydroxy-3-[(1S)-1-(3-methoxyphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one
PubChem CID160709287
Molecular FormulaC36H50N2O8
Molecular Weight638.80 g/mol
Exact Mass638.36
IUPAC Name9-hydroxy-3-[(1S)-1-(3-methoxyphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one
SMILESCOc1cccc([C@H](C)N2CCC3(CCC(O)CC3)OC2=O)c1.COc1cccc([C@H](C)N2CCC3(CCC(O)CC3)OC2=O)c1
InChIInChI=1S/2C18H25NO4/c2*1-13(14-4-3-5-16(12-14)22-2)19-11-10-18(23-17(19)21)8-6-15(20)7-9-18/h2*3-5,12-13,15,20H,6-11H2,1-2H3/t2*13-,15?,18?/m00/s1
InChIKeyRRQGTRGZZOGUHS-IWSURQDPSA-N
XLogP6.54
TPSA118.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.80
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

9-hydroxy-3-[(1S)-1-(4-methoxyphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 67996624
9-hydroxy-3-(1-phenylethyl)-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 67996360
3-[(1S)-1-(4-aminophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 70652584
9-hydroxy-3-[1-(4-methoxyphenyl)propyl]-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 67996292
3-[(1S)-1-(3-hydroxyphenyl)ethyl]-6-methyl-6-phenyl-1,3-oxazinan-2-one;3-[(1S)-1-(3-methoxyphenyl)ethyl]-6-methyl-6-phenyl-1,3-oxazinan-2-one;sulfane
CID 159792259
9-hydroxy-3-[1-[4-(2-hydroxy-1-methyl-2H-pyridin-4-yl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 123341907
(3R,5R)-3-hydroxy-8-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-oxa-8-azaspiro[4.5]decan-7-one
CID 67995868
9-[amino(hydroxy)methyl]-3-[1-(4-bromophenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 77454703
2-[3-[(1S)-1-[(6R)-6-methyl-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenoxy]acetic acid
CID 66857552
2-cyclobutyl-2-(3-methoxyphenyl)acetic acid
CID 82024093
2-cyclopropyl-2-(3-methoxyphenyl)acetic acid
CID 82024075
1-(5-hydroxy-2-adamantyl)-3-[(1S)-1-(3-methoxyphenyl)ethyl]imidazolidin-2-one
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Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-3-[(1S)-1-(3-methoxyphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one?
The IUPAC name of 9-hydroxy-3-[(1S)-1-(3-methoxyphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one (CID 160709287) is 9-hydroxy-3-[(1S)-1-(3-methoxyphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one.
What is the SMILES notation for 9-hydroxy-3-[(1S)-1-(3-methoxyphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one?
The canonical SMILES for 9-hydroxy-3-[(1S)-1-(3-methoxyphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one is COc1cccc([C@H](C)N2CCC3(CCC(O)CC3)OC2=O)c1.COc1cccc([C@H](C)N2CCC3(CCC(O)CC3)OC2=O)c1.
What is the InChIKey of 9-hydroxy-3-[(1S)-1-(3-methoxyphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one?
The InChIKey is RRQGTRGZZOGUHS-IWSURQDPSA-N. The full InChI is InChI=1S/2C18H25NO4/c2*1-13(14-4-3-5-16(12-14)22-2)19-11-10-18(23-17(19)21)8-6-15(20)7-9-18/h2*3-5,12-13,15,20H,6-11H2,1-2H3/t2*13-,15?,18?/m00/s1.
What are the key properties of 9-hydroxy-3-[(1S)-1-(3-methoxyphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one?
9-hydroxy-3-[(1S)-1-(3-methoxyphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one has a molecular weight of 638.80 g/mol, XLogP of 6.54, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-3-[(1S)-1-(3-methoxyphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one is sourced from PubChem (CID 160709287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).