(1R,4R,5S)-4-hexyl-2-[(4-methoxyphenyl)methyl]-5-methyl-1-(phenylmethoxymethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

C28H35NO5 — CID 16679990

IUPAC(1R,4R,5S)-4-hexyl-2-[(4-methoxyphenyl)methyl]-5-methyl-1-(phenylmethoxymethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCCCCCC[C@H]1C(=O)N(Cc2ccc(OC)cc2)[C@@]2(COCc3ccccc3)C(=O)O[C@@]12C
InChIInChI=1S/C28H35NO5/c1-4-5-6-10-13-24-25(30)29(18-21-14-16-23(32-3)17-15-21)28(26(31)34-27(24,28)2)20-33-19-22-11-8-7-9-12-22/h7-9,11-12,14-17,24H,4-6,10,13,18-20H2,1-3H3/t24-,27-,28-/m0/s1
InChIKeyKAAUTBVCGOVRDQ-WIRXVTQYSA-N
MW465.59 g/mol
LogP4.90
Rot. Bonds12

About (1R,4R,5S)-4-hexyl-2-[(4-methoxyphenyl)methyl]-5-methyl-1-(phenylmethoxymethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

(1R,4R,5S)-4-hexyl-2-[(4-methoxyphenyl)methyl]-5-methyl-1-(phenylmethoxymethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 16679990) has the molecular formula C28H35NO5 and a molecular weight of 465.59 g/mol. Its IUPAC name is (1R,4R,5S)-4-hexyl-2-[(4-methoxyphenyl)methyl]-5-methyl-1-(phenylmethoxymethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

Compound Name(1R,4R,5S)-4-hexyl-2-[(4-methoxyphenyl)methyl]-5-methyl-1-(phenylmethoxymethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
PubChem CID16679990
Molecular FormulaC28H35NO5
Molecular Weight465.59 g/mol
Exact Mass465.25
IUPAC Name(1R,4R,5S)-4-hexyl-2-[(4-methoxyphenyl)methyl]-5-methyl-1-(phenylmethoxymethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCCCCCC[C@H]1C(=O)N(Cc2ccc(OC)cc2)[C@@]2(COCc3ccccc3)C(=O)O[C@@]12C
InChIInChI=1S/C28H35NO5/c1-4-5-6-10-13-24-25(30)29(18-21-14-16-23(32-3)17-15-21)28(26(31)34-27(24,28)2)20-33-19-22-11-8-7-9-12-22/h7-9,11-12,14-17,24H,4-6,10,13,18-20H2,1-3H3/t24-,27-,28-/m0/s1
InChIKeyKAAUTBVCGOVRDQ-WIRXVTQYSA-N
XLogP4.90
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4R,5R)-4-(2-chloroethyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-1-(phenylmethoxymethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 87426933
(4S,5R)-4-(2-chloroethyl)-1-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 87427142
(3S,4S)-5-hydroxy-1-[(4-methoxyphenyl)methyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-one
CID 24767024
ethyl (2R)-1-[(4-methoxyphenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2-(phenylmethoxymethyl)azetidine-2-carboxylate
CID 102197100
5-(hexadecoxymethyl)-5-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxane
CID 101060339
(4R,5R)-4-heptyl-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolane
CID 56594681
1-methoxy-4-(octoxymethyl)benzene
CID 11288168
1-methoxy-4-(7-phenylmethoxyheptoxymethyl)benzene
CID 101026265
(3R)-1-[(4-methoxyphenyl)methyl]-4,4-bis(2-phenylethyl)-3-phenylmethoxyazetidin-2-one
CID 139090897
tetradecyl 2-[(2S,5R)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)oxolan-2-yl]acetate
CID 10817094
(3R,4S,5S)-6,6-bis[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-one
CID 59226813
[(2R,3S,4S)-4-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyl-5-oxooxolan-2-yl] benzoate
CID 10810049

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S)-4-hexyl-2-[(4-methoxyphenyl)methyl]-5-methyl-1-(phenylmethoxymethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The IUPAC name of (1R,4R,5S)-4-hexyl-2-[(4-methoxyphenyl)methyl]-5-methyl-1-(phenylmethoxymethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (CID 16679990) is (1R,4R,5S)-4-hexyl-2-[(4-methoxyphenyl)methyl]-5-methyl-1-(phenylmethoxymethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.
What is the SMILES notation for (1R,4R,5S)-4-hexyl-2-[(4-methoxyphenyl)methyl]-5-methyl-1-(phenylmethoxymethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The canonical SMILES for (1R,4R,5S)-4-hexyl-2-[(4-methoxyphenyl)methyl]-5-methyl-1-(phenylmethoxymethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is CCCCCC[C@H]1C(=O)N(Cc2ccc(OC)cc2)[C@@]2(COCc3ccccc3)C(=O)O[C@@]12C.
What is the InChIKey of (1R,4R,5S)-4-hexyl-2-[(4-methoxyphenyl)methyl]-5-methyl-1-(phenylmethoxymethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The InChIKey is KAAUTBVCGOVRDQ-WIRXVTQYSA-N. The full InChI is InChI=1S/C28H35NO5/c1-4-5-6-10-13-24-25(30)29(18-21-14-16-23(32-3)17-15-21)28(26(31)34-27(24,28)2)20-33-19-22-11-8-7-9-12-22/h7-9,11-12,14-17,24H,4-6,10,13,18-20H2,1-3H3/t24-,27-,28-/m0/s1.
What are the key properties of (1R,4R,5S)-4-hexyl-2-[(4-methoxyphenyl)methyl]-5-methyl-1-(phenylmethoxymethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
(1R,4R,5S)-4-hexyl-2-[(4-methoxyphenyl)methyl]-5-methyl-1-(phenylmethoxymethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione has a molecular weight of 465.59 g/mol, XLogP of 4.90, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-4-hexyl-2-[(4-methoxyphenyl)methyl]-5-methyl-1-(phenylmethoxymethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is sourced from PubChem (CID 16679990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).