(3R,3aR,6aR)-1-benzyl-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3,3a,6,6a-tetrahydrofuro[3,4-c][1,2]oxazol-4-one

C20H25NO5 — CID 14660718

IUPAC(3R,3aR,6aR)-1-benzyl-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3,3a,6,6a-tetrahydrofuro[3,4-c][1,2]oxazol-4-one
SMILESO=C1OC[C@H]2[C@@H]1[C@H]([C@H]1COC3(CCCCC3)O1)ON2Cc1ccccc1
InChIInChI=1S/C20H25NO5/c22-19-17-15(12-23-19)21(11-14-7-3-1-4-8-14)26-18(17)16-13-24-20(25-16)9-5-2-6-10-20/h1,3-4,7-8,15-18H,2,5-6,9-13H2/t15-,16+,17+,18-/m0/s1
InChIKeyPMFGAHIMKQBLAZ-MLHJIOFPSA-N
MW359.42 g/mol
LogP2.42
Rot. Bonds3

About (3R,3aR,6aR)-1-benzyl-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3,3a,6,6a-tetrahydrofuro[3,4-c][1,2]oxazol-4-one

(3R,3aR,6aR)-1-benzyl-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3,3a,6,6a-tetrahydrofuro[3,4-c][1,2]oxazol-4-one (PubChem CID 14660718) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is (3R,3aR,6aR)-1-benzyl-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3,3a,6,6a-tetrahydrofuro[3,4-c][1,2]oxazol-4-one.

Molecular Properties

Compound Name(3R,3aR,6aR)-1-benzyl-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3,3a,6,6a-tetrahydrofuro[3,4-c][1,2]oxazol-4-one
PubChem CID14660718
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Name(3R,3aR,6aR)-1-benzyl-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3,3a,6,6a-tetrahydrofuro[3,4-c][1,2]oxazol-4-one
SMILESO=C1OC[C@H]2[C@@H]1[C@H]([C@H]1COC3(CCCCC3)O1)ON2Cc1ccccc1
InChIInChI=1S/C20H25NO5/c22-19-17-15(12-23-19)21(11-14-7-3-1-4-8-14)26-18(17)16-13-24-20(25-16)9-5-2-6-10-20/h1,3-4,7-8,15-18H,2,5-6,9-13H2/t15-,16+,17+,18-/m0/s1
InChIKeyPMFGAHIMKQBLAZ-MLHJIOFPSA-N
XLogP2.42
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3R,3aR,6aR)-1-benzyl-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3,3a,6,6a-tetrahydrofuro[3,4-c][1,2]oxazol-4-one with MolForge

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Related Compounds

(3R,3aR,6aR)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 102426906
tert-butyl 2-[(3R,3aS,4S,6aR)-1-benzyl-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-3-yl]acetate
CID 10569663
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidin-5-one
CID 10901884
(3R,4S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-1,2-oxazolidin-5-one
CID 10935188
(3R,3aR,6aS)-2-benzyl-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-3a,6a-dihydro-3H-[1,3]dioxolo[4,5-d][1,2]oxazol-5-one
CID 15297831
(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidin-5-one
CID 15476754
ethyl (3S,3aR,6R,6aS)-2-benzyl-6-(hydroxymethyl)-4-oxo-3,3a,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole-3-carboxylate
CID 15866809
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethyl-1,2-oxazolidin-5-one
CID 21594498
(3S,3aR,6aR)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 102426907
tert-butyl 2-[(3S,3aR,4S,6aS)-1-benzyl-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-3-yl]acetate
CID 134924649
2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidin-5-one
CID 134925748
methyl 4-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-[benzyl(hydroxy)amino]butanoate
CID 135013251

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aR)-1-benzyl-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3,3a,6,6a-tetrahydrofuro[3,4-c][1,2]oxazol-4-one?
The IUPAC name of (3R,3aR,6aR)-1-benzyl-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3,3a,6,6a-tetrahydrofuro[3,4-c][1,2]oxazol-4-one (CID 14660718) is (3R,3aR,6aR)-1-benzyl-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3,3a,6,6a-tetrahydrofuro[3,4-c][1,2]oxazol-4-one.
What is the SMILES notation for (3R,3aR,6aR)-1-benzyl-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3,3a,6,6a-tetrahydrofuro[3,4-c][1,2]oxazol-4-one?
The canonical SMILES for (3R,3aR,6aR)-1-benzyl-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3,3a,6,6a-tetrahydrofuro[3,4-c][1,2]oxazol-4-one is O=C1OC[C@H]2[C@@H]1[C@H]([C@H]1COC3(CCCCC3)O1)ON2Cc1ccccc1.
What is the InChIKey of (3R,3aR,6aR)-1-benzyl-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3,3a,6,6a-tetrahydrofuro[3,4-c][1,2]oxazol-4-one?
The InChIKey is PMFGAHIMKQBLAZ-MLHJIOFPSA-N. The full InChI is InChI=1S/C20H25NO5/c22-19-17-15(12-23-19)21(11-14-7-3-1-4-8-14)26-18(17)16-13-24-20(25-16)9-5-2-6-10-20/h1,3-4,7-8,15-18H,2,5-6,9-13H2/t15-,16+,17+,18-/m0/s1.
What are the key properties of (3R,3aR,6aR)-1-benzyl-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3,3a,6,6a-tetrahydrofuro[3,4-c][1,2]oxazol-4-one?
(3R,3aR,6aR)-1-benzyl-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3,3a,6,6a-tetrahydrofuro[3,4-c][1,2]oxazol-4-one has a molecular weight of 359.42 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aR)-1-benzyl-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3,3a,6,6a-tetrahydrofuro[3,4-c][1,2]oxazol-4-one is sourced from PubChem (CID 14660718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).