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

C21H31NO3 — CID 126581804

IUPAC(5R)-5-[6-(butoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-oxazocan-2-one
SMILESCCCCOCC1CCc2cc([C@H]3CCCOC(=O)NC3)ccc2C1
InChIInChI=1S/C21H31NO3/c1-2-3-10-24-15-16-6-7-18-13-19(9-8-17(18)12-16)20-5-4-11-25-21(23)22-14-20/h8-9,13,16,20H,2-7,10-12,14-15H2,1H3,(H,22,23)/t16?,20-/m0/s1
InChIKeyDHKNXAVXWQNVKD-FZCLLLDFSA-N
MW345.48 g/mol
LogP4.21
Rot. Bonds6

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

(5R)-5-[6-(butoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-oxazocan-2-one (PubChem CID 126581804) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is (5R)-5-[6-(butoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-oxazocan-2-one.

Molecular Properties

Compound Name(5R)-5-[6-(butoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-oxazocan-2-one
PubChem CID126581804
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Name(5R)-5-[6-(butoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-oxazocan-2-one
SMILESCCCCOCC1CCc2cc([C@H]3CCCOC(=O)NC3)ccc2C1
InChIInChI=1S/C21H31NO3/c1-2-3-10-24-15-16-6-7-18-13-19(9-8-17(18)12-16)20-5-4-11-25-21(23)22-14-20/h8-9,13,16,20H,2-7,10-12,14-15H2,1H3,(H,22,23)/t16?,20-/m0/s1
InChIKeyDHKNXAVXWQNVKD-FZCLLLDFSA-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'}

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Related Compounds

(5R)-5-[(6R)-6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-oxazocan-2-one
CID 130458101
methyl 6-[(5R)-2-oxo-1,3-oxazocan-5-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 126581679
(5R,8S)-8-[6-(butoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one
CID 126581802
(5R)-5-(6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-oxazonan-2-one
CID 138467701
(5S,8S)-8-[6-(butoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxaspiro[4.4]nonan-3-one
CID 147116702
3-[6-(4,4,4-trifluorobutoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentan-1-amine
CID 145021738
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
6-(6-butoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-ethyl-1,2,3,4-tetrahydronaphthalene
CID 139865642
2-ethyl-6-(4-hexylcyclohexyl)-1,2,3,4-tetrahydronaphthalene
CID 20500147
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-[6-(butoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-oxazocan-2-one?
The IUPAC name of (5R)-5-[6-(butoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-oxazocan-2-one (CID 126581804) is (5R)-5-[6-(butoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-oxazocan-2-one.
What is the SMILES notation for (5R)-5-[6-(butoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-oxazocan-2-one?
The canonical SMILES for (5R)-5-[6-(butoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-oxazocan-2-one is CCCCOCC1CCc2cc([C@H]3CCCOC(=O)NC3)ccc2C1.
What is the InChIKey of (5R)-5-[6-(butoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-oxazocan-2-one?
The InChIKey is DHKNXAVXWQNVKD-FZCLLLDFSA-N. The full InChI is InChI=1S/C21H31NO3/c1-2-3-10-24-15-16-6-7-18-13-19(9-8-17(18)12-16)20-5-4-11-25-21(23)22-14-20/h8-9,13,16,20H,2-7,10-12,14-15H2,1H3,(H,22,23)/t16?,20-/m0/s1.
What are the key properties of (5R)-5-[6-(butoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-oxazocan-2-one?
(5R)-5-[6-(butoxymethyl)-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-[6-(butoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-oxazocan-2-one is sourced from PubChem (CID 126581804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).