(5R,8S)-8-[6-(butoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one

C22H31NO3 — CID 126581802

IUPAC(5R,8S)-8-[6-(butoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one
SMILESCCCCOCC1CCc2cc([C@H]3CC[C@]4(COC(=O)N4)C3)ccc2C1
InChIInChI=1S/C22H31NO3/c1-2-3-10-25-14-16-4-5-18-12-19(7-6-17(18)11-16)20-8-9-22(13-20)15-26-21(24)23-22/h6-7,12,16,20H,2-5,8-11,13-15H2,1H3,(H,23,24)/t16?,20-,22+/m0/s1
InChIKeyQGSZRULTKLWYDE-CLVUSQIQSA-N
MW357.49 g/mol
LogP4.35
Rot. Bonds6

About (5R,8S)-8-[6-(butoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one

(5R,8S)-8-[6-(butoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one (PubChem CID 126581802) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is (5R,8S)-8-[6-(butoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name(5R,8S)-8-[6-(butoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one
PubChem CID126581802
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Name(5R,8S)-8-[6-(butoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one
SMILESCCCCOCC1CCc2cc([C@H]3CC[C@]4(COC(=O)N4)C3)ccc2C1
InChIInChI=1S/C22H31NO3/c1-2-3-10-25-14-16-4-5-18-12-19(7-6-17(18)11-16)20-8-9-22(13-20)15-26-21(24)23-22/h6-7,12,16,20H,2-5,8-11,13-15H2,1H3,(H,23,24)/t16?,20-,22+/m0/s1
InChIKeyQGSZRULTKLWYDE-CLVUSQIQSA-N
XLogP4.35
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5R,8S)-8-(6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-oxa-1-azaspiro[4.4]nonan-2-one
CID 86730048
(5S,8S)-8-[6-(butoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxaspiro[4.4]nonan-3-one
CID 147116702
3-[6-[(5R,8R)-2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]propanal
CID 118877422
3-[(2S)-6-[(5R,8S)-2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]propanal
CID 118877573
[(2R)-6-[(5R,8S)-2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl]-1,2,3,4-tetrahydronaphthalen-2-yl] acetate
CID 118877393
[6-[(5R,8S)-2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl]-1,2,3,4-tetrahydronaphthalen-2-yl] acetate
CID 118877396
(5R,8S)-8-[(6S)-6-[2-(3-methoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one;(5R,8S)-8-[(6R)-6-[2-(3-methoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one
CID 159241865
(5R)-5-[6-(butoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-oxazocan-2-one
CID 126581804
(5R,8S)-8-(6-butyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl)-3-oxa-1-azaspiro[4.4]nonan-2-one
CID 118877468
(5R,8S)-8-(6-ethynyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-oxa-1-azaspiro[4.4]nonan-2-one
CID 118877282
lithium;[(1R,3R)-1-amino-3-(4-octoxyphenyl)cyclopentyl]methanol;(5R,8R)-8-(4-octoxyphenyl)-3-oxa-1-azaspiro[4.4]nonan-2-one;hydroxide;hydrochloride
CID 158293340
4-[(2R)-6-[(3S,5R)-7-oxo-6-azaspiro[4.5]decan-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]butanal
CID 118900016

Frequently Asked Questions

What is the IUPAC name of (5R,8S)-8-[6-(butoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one?
The IUPAC name of (5R,8S)-8-[6-(butoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one (CID 126581802) is (5R,8S)-8-[6-(butoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one.
What is the SMILES notation for (5R,8S)-8-[6-(butoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one?
The canonical SMILES for (5R,8S)-8-[6-(butoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one is CCCCOCC1CCc2cc([C@H]3CC[C@]4(COC(=O)N4)C3)ccc2C1.
What is the InChIKey of (5R,8S)-8-[6-(butoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one?
The InChIKey is QGSZRULTKLWYDE-CLVUSQIQSA-N. The full InChI is InChI=1S/C22H31NO3/c1-2-3-10-25-14-16-4-5-18-12-19(7-6-17(18)11-16)20-8-9-22(13-20)15-26-21(24)23-22/h6-7,12,16,20H,2-5,8-11,13-15H2,1H3,(H,23,24)/t16?,20-,22+/m0/s1.
What are the key properties of (5R,8S)-8-[6-(butoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one?
(5R,8S)-8-[6-(butoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one has a molecular weight of 357.49 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S)-8-[6-(butoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one is sourced from PubChem (CID 126581802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).