(1R,7aR)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one

C20H25NO6 — CID 11632199

IUPAC(1R,7aR)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
SMILESCC1(C)O[C@H]2O[C@H]([C@@H]3OC(=O)N4CCC[C@H]34)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C20H25NO6/c1-20(2)26-17-15(23-11-12-7-4-3-5-8-12)16(24-18(17)27-20)14-13-9-6-10-21(13)19(22)25-14/h3-5,7-8,13-18H,6,9-11H2,1-2H3/t13-,14-,15+,16-,17-,18-/m1/s1
InChIKeyHHSKVOSLBRZIDG-OOOWVJFSSA-N
MW375.42 g/mol
LogP2.43
Rot. Bonds4

About (1R,7aR)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one

(1R,7aR)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (PubChem CID 11632199) has the molecular formula C20H25NO6 and a molecular weight of 375.42 g/mol. Its IUPAC name is (1R,7aR)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one.

Molecular Properties

Compound Name(1R,7aR)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
PubChem CID11632199
Molecular FormulaC20H25NO6
Molecular Weight375.42 g/mol
Exact Mass375.17
IUPAC Name(1R,7aR)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
SMILESCC1(C)O[C@H]2O[C@H]([C@@H]3OC(=O)N4CCC[C@H]34)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C20H25NO6/c1-20(2)26-17-15(23-11-12-7-4-3-5-8-12)16(24-18(17)27-20)14-13-9-6-10-21(13)19(22)25-14/h3-5,7-8,13-18H,6,9-11H2,1-2H3/t13-,14-,15+,16-,17-,18-/m1/s1
InChIKeyHHSKVOSLBRZIDG-OOOWVJFSSA-N
XLogP2.43
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,7aR)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one with MolForge

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Related Compounds

Benzyl 4-(hydroxymethyl)-2,2-dimethyltetrahydro-5H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 391522
benzyl N-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamate
CID 348068
benzyl (2S,4S)-4-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2-tert-butyl-4-deuterio-5-oxo-1,3-oxazolidine-3-carboxylate
CID 154721104
(3aS,6S,6aS)-6-Fluoro-3,3-dimethoxy-hexahydro-furo[3,2-b]pyrrole-4-carboxylic acid benzyl ester
CID 57551877
benzyl (3aS,4R,6aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 13917313
benzyl (1S,2R,6R,8S,9S)-9-azido-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate
CID 66553538
(1R,7aS)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 101550877
benzyl (3aS,5R,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate
CID 134831444
benzyl (1S,2R,6R,8R,11S)-4,4,11-trimethyl-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodecane-12-carboxylate
CID 134837361
benzyl (3aS,6S,6aS)-2,2-diethyl-6-(2-hydroxyethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate
CID 134847757
tert-butyl (3aR,6R,6aR)-3a-(hydroxymethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 134962338
tert-butyl (4R)-4-[hydroxy-[(2S,5R)-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]oct-3-en-4-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 134969789

Frequently Asked Questions

What is the IUPAC name of (1R,7aR)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The IUPAC name of (1R,7aR)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (CID 11632199) is (1R,7aR)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one.
What is the SMILES notation for (1R,7aR)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The canonical SMILES for (1R,7aR)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is CC1(C)O[C@H]2O[C@H]([C@@H]3OC(=O)N4CCC[C@H]34)[C@H](OCc3ccccc3)[C@H]2O1.
What is the InChIKey of (1R,7aR)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The InChIKey is HHSKVOSLBRZIDG-OOOWVJFSSA-N. The full InChI is InChI=1S/C20H25NO6/c1-20(2)26-17-15(23-11-12-7-4-3-5-8-12)16(24-18(17)27-20)14-13-9-6-10-21(13)19(22)25-14/h3-5,7-8,13-18H,6,9-11H2,1-2H3/t13-,14-,15+,16-,17-,18-/m1/s1.
What are the key properties of (1R,7aR)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
(1R,7aR)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one has a molecular weight of 375.42 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7aR)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is sourced from PubChem (CID 11632199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).