(5R)-5-[(6R)-6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-oxazocan-2-one

C21H31NO3 — CID 130458101

IUPAC(5R)-5-[(6R)-6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-oxazocan-2-one
SMILESCCOCCC[C@H]1CCc2cc([C@H]3CCCOC(=O)NC3)ccc2C1
InChIInChI=1S/C21H31NO3/c1-2-24-11-3-5-16-7-8-18-14-19(10-9-17(18)13-16)20-6-4-12-25-21(23)22-15-20/h9-10,14,16,20H,2-8,11-13,15H2,1H3,(H,22,23)/t16-,20-/m0/s1
InChIKeySJLIQLWIGGXAHY-JXFKEZNVSA-N
MW345.48 g/mol
LogP4.21
Rot. Bonds6

About (5R)-5-[(6R)-6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-oxazocan-2-one

(5R)-5-[(6R)-6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-oxazocan-2-one (PubChem CID 130458101) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is (5R)-5-[(6R)-6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-oxazocan-2-one.

Molecular Properties

Compound Name(5R)-5-[(6R)-6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-oxazocan-2-one
PubChem CID130458101
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Name(5R)-5-[(6R)-6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-oxazocan-2-one
SMILESCCOCCC[C@H]1CCc2cc([C@H]3CCCOC(=O)NC3)ccc2C1
InChIInChI=1S/C21H31NO3/c1-2-24-11-3-5-16-7-8-18-14-19(10-9-17(18)13-16)20-6-4-12-25-21(23)22-15-20/h9-10,14,16,20H,2-8,11-13,15H2,1H3,(H,22,23)/t16-,20-/m0/s1
InChIKeySJLIQLWIGGXAHY-JXFKEZNVSA-N
XLogP4.21
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5R)-5-[(6R)-6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-oxazocan-2-one with MolForge

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Related Compounds

(5R)-5-[6-(butoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-oxazocan-2-one
CID 126581804
methyl 6-[(5R)-2-oxo-1,3-oxazocan-5-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 126581679
(5R)-5-(6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-oxazonan-2-one
CID 138467701
[(1R,3S)-1-amino-3-[6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol
CID 118877246
[(1S,3S)-1-amino-3-[6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
CID 138106694
2-butyl-6-(4-butylcyclohexyl)-1,2,3,4-tetrahydronaphthalene
CID 20500349
(5R,8S)-8-(6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-oxa-1-azaspiro[4.4]nonan-2-one
CID 86730048
6-(4-butylcyclohexyl)-2-pentyl-1,2,3,4-tetrahydronaphthalene
CID 20500738
(5R,8S)-8-[6-(butoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one
CID 126581802
4-[(2R)-6-[(3S,5R)-7-oxo-6-azaspiro[4.5]decan-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]butanal
CID 118900016
2-hexyl-6-(6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
CID 139865964
6-(6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-pentyl-1,2,3,4-tetrahydronaphthalene
CID 139865826

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(6R)-6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-oxazocan-2-one?
The IUPAC name of (5R)-5-[(6R)-6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-oxazocan-2-one (CID 130458101) is (5R)-5-[(6R)-6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-oxazocan-2-one.
What is the SMILES notation for (5R)-5-[(6R)-6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-oxazocan-2-one?
The canonical SMILES for (5R)-5-[(6R)-6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-oxazocan-2-one is CCOCCC[C@H]1CCc2cc([C@H]3CCCOC(=O)NC3)ccc2C1.
What is the InChIKey of (5R)-5-[(6R)-6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-oxazocan-2-one?
The InChIKey is SJLIQLWIGGXAHY-JXFKEZNVSA-N. The full InChI is InChI=1S/C21H31NO3/c1-2-24-11-3-5-16-7-8-18-14-19(10-9-17(18)13-16)20-6-4-12-25-21(23)22-15-20/h9-10,14,16,20H,2-8,11-13,15H2,1H3,(H,22,23)/t16-,20-/m0/s1.
What are the key properties of (5R)-5-[(6R)-6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-oxazocan-2-one?
(5R)-5-[(6R)-6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-oxazocan-2-one has a molecular weight of 345.48 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(6R)-6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-oxazocan-2-one is sourced from PubChem (CID 130458101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).