(1S,4R)-2-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-methyl-7-(4-methylphenyl)-5-oxa-2-azaspiro[3.4]oct-7-en-3-one

C26H29NO4 — CID 11596923

IUPAC(1S,4R)-2-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-methyl-7-(4-methylphenyl)-5-oxa-2-azaspiro[3.4]oct-7-en-3-one
SMILESCC1=C(c2ccc(C)cc2)CO[C@]12C(=O)N(Cc1ccccc1)[C@H]2[C@H]1COC(C)(C)O1
InChIInChI=1S/C26H29NO4/c1-17-10-12-20(13-11-17)21-15-30-26(18(21)2)23(22-16-29-25(3,4)31-22)27(24(26)28)14-19-8-6-5-7-9-19/h5-13,22-23H,14-16H2,1-4H3/t22-,23+,26-/m1/s1
InChIKeyDWHGQILKUILWNG-MVERNJQCSA-N
MW419.52 g/mol
LogP4.10
Rot. Bonds4

About (1S,4R)-2-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-methyl-7-(4-methylphenyl)-5-oxa-2-azaspiro[3.4]oct-7-en-3-one

(1S,4R)-2-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-methyl-7-(4-methylphenyl)-5-oxa-2-azaspiro[3.4]oct-7-en-3-one (PubChem CID 11596923) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is (1S,4R)-2-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-methyl-7-(4-methylphenyl)-5-oxa-2-azaspiro[3.4]oct-7-en-3-one.

Molecular Properties

Compound Name(1S,4R)-2-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-methyl-7-(4-methylphenyl)-5-oxa-2-azaspiro[3.4]oct-7-en-3-one
PubChem CID11596923
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Name(1S,4R)-2-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-methyl-7-(4-methylphenyl)-5-oxa-2-azaspiro[3.4]oct-7-en-3-one
SMILESCC1=C(c2ccc(C)cc2)CO[C@]12C(=O)N(Cc1ccccc1)[C@H]2[C@H]1COC(C)(C)O1
InChIInChI=1S/C26H29NO4/c1-17-10-12-20(13-11-17)21-15-30-26(18(21)2)23(22-16-29-25(3,4)31-22)27(24(26)28)14-19-8-6-5-7-9-19/h5-13,22-23H,14-16H2,1-4H3/t22-,23+,26-/m1/s1
InChIKeyDWHGQILKUILWNG-MVERNJQCSA-N
XLogP4.10
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,4R)-2-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-methyl-7-(4-methylphenyl)-5-oxa-2-azaspiro[3.4]oct-7-en-3-one with MolForge

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Related Compounds

[(2R)-2-[(2R,3S)-3-acetyloxy-1-benzyl-4-oxoazetidin-2-yl]-2-phenylmethoxyethyl] 2-acetyloxyacetate
CID 390824
(3S,4S)-3-hydroxy-4-[(1R)-2-hydroxy-1-phenylmethoxyethyl]-1-[(1R)-1-phenylethyl]azetidin-2-one
CID 390826
(3R,4S)-4-[(4S)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-3-[(1R)-1-fluoroethyl]-1-[methoxy(phenyl)methyl]azetidin-2-one
CID 67834540
2-(3-(Acetyloxy)-1-benzyl-4-oxo-2-azetidinyl)-2-(benzyloxy)ethyl (acetyloxy)acetate
CID 496414
4-(1-(Benzyloxy)-2-hydroxyethyl)-3-hydroxy-1-(1-phenylethyl)-2-azetidinone
CID 496416
(4S,5R)-5-[(2R,3S)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 10430796
[(2R)-2-[(2R,3S)-3-acetyloxy-4-oxo-1-[(1R)-1-phenylethyl]azetidin-2-yl]-2-phenylmethoxyethyl] 2-acetyloxyacetate
CID 15386263
(3S,4S)-3-acetyl-1-benzhydryl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one
CID 53391674
(3R,4R)-3-acetyl-1-benzhydryl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one
CID 101777507
(3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxyazetidin-2-one
CID 102241721
(4S)-1-benzhydryl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethylideneazetidin-2-one
CID 134835108
(6R,11E,17R,27S,28S)-27,28-bis[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5,18-dioxa-8,15-diazahexacyclo[20.2.2.16,8.115,17.02,6.017,21]octacosa-1(24),2,11,20,22,25-hexaene-7,16-dione
CID 139093535

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-2-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-methyl-7-(4-methylphenyl)-5-oxa-2-azaspiro[3.4]oct-7-en-3-one?
The IUPAC name of (1S,4R)-2-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-methyl-7-(4-methylphenyl)-5-oxa-2-azaspiro[3.4]oct-7-en-3-one (CID 11596923) is (1S,4R)-2-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-methyl-7-(4-methylphenyl)-5-oxa-2-azaspiro[3.4]oct-7-en-3-one.
What is the SMILES notation for (1S,4R)-2-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-methyl-7-(4-methylphenyl)-5-oxa-2-azaspiro[3.4]oct-7-en-3-one?
The canonical SMILES for (1S,4R)-2-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-methyl-7-(4-methylphenyl)-5-oxa-2-azaspiro[3.4]oct-7-en-3-one is CC1=C(c2ccc(C)cc2)CO[C@]12C(=O)N(Cc1ccccc1)[C@H]2[C@H]1COC(C)(C)O1.
What is the InChIKey of (1S,4R)-2-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-methyl-7-(4-methylphenyl)-5-oxa-2-azaspiro[3.4]oct-7-en-3-one?
The InChIKey is DWHGQILKUILWNG-MVERNJQCSA-N. The full InChI is InChI=1S/C26H29NO4/c1-17-10-12-20(13-11-17)21-15-30-26(18(21)2)23(22-16-29-25(3,4)31-22)27(24(26)28)14-19-8-6-5-7-9-19/h5-13,22-23H,14-16H2,1-4H3/t22-,23+,26-/m1/s1.
What are the key properties of (1S,4R)-2-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-methyl-7-(4-methylphenyl)-5-oxa-2-azaspiro[3.4]oct-7-en-3-one?
(1S,4R)-2-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-methyl-7-(4-methylphenyl)-5-oxa-2-azaspiro[3.4]oct-7-en-3-one has a molecular weight of 419.52 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-2-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-methyl-7-(4-methylphenyl)-5-oxa-2-azaspiro[3.4]oct-7-en-3-one is sourced from PubChem (CID 11596923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).