methyl (5S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4,5-dihydro-1,2-oxazole-5-carboxylate

C19H23NO7 — CID 166448651

IUPACmethyl (5S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCOC(=O)[C@@H]1CC([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCc2ccccc2)=NO1
InChIInChI=1S/C19H23NO7/c1-19(2)25-16-15(23-10-11-7-5-4-6-8-11)14(24-18(16)26-19)12-9-13(27-20-12)17(21)22-3/h4-8,13-16,18H,9-10H2,1-3H3/t13-,14+,15-,16+,18+/m0/s1
InChIKeyCZJLUSMLOFGFFE-IMSKVBIZSA-N
MW377.39 g/mol
LogP1.77
Rot. Bonds5

About methyl (5S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4,5-dihydro-1,2-oxazole-5-carboxylate

methyl (5S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4,5-dihydro-1,2-oxazole-5-carboxylate (PubChem CID 166448651) has the molecular formula C19H23NO7 and a molecular weight of 377.39 g/mol. Its IUPAC name is methyl (5S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4,5-dihydro-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl (5S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4,5-dihydro-1,2-oxazole-5-carboxylate
PubChem CID166448651
Molecular FormulaC19H23NO7
Molecular Weight377.39 g/mol
Exact Mass377.15
IUPAC Namemethyl (5S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCOC(=O)[C@@H]1CC([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCc2ccccc2)=NO1
InChIInChI=1S/C19H23NO7/c1-19(2)25-16-15(23-10-11-7-5-4-6-8-11)14(24-18(16)26-19)12-9-13(27-20-12)17(21)22-3/h4-8,13-16,18H,9-10H2,1-3H3/t13-,14+,15-,16+,18+/m0/s1
InChIKeyCZJLUSMLOFGFFE-IMSKVBIZSA-N
XLogP1.77
TPSA84.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (5S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4,5-dihydro-1,2-oxazole-5-carboxylate with MolForge

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Related Compounds

methyl (3aR,6S,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate
CID 71166517
(2S,3R,4S,5R)-2-[(5R)-5-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4,5-dihydro-1,2-oxazol-3-yl]oxane-3,4,5-triol
CID 10928483
1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropan-2-one
CID 139464702
ethyl (4S,5S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 166448649
methyl 2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-hydroxyacetate
CID 13292453
(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl chloride
CID 15221190
(3R)-3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3-dihydroxy-1-trimethylsilylpropan-1-one
CID 101084288
(3aS,6S,7aS)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
CID 59491267
(3aR,5R,6aS)-5-cyclopropyl-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 162493069
(3aR,6S,7S)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
CID 70841952
(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydro(2,3,4,5-13C4)furano[2,3-d](4,5-13C2)[1,3]dioxole-5-carbaldehyde
CID 11022391
(3aS,5R,6S)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 59426783

Frequently Asked Questions

What is the IUPAC name of methyl (5S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4,5-dihydro-1,2-oxazole-5-carboxylate?
The IUPAC name of methyl (5S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4,5-dihydro-1,2-oxazole-5-carboxylate (CID 166448651) is methyl (5S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4,5-dihydro-1,2-oxazole-5-carboxylate.
What is the SMILES notation for methyl (5S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4,5-dihydro-1,2-oxazole-5-carboxylate?
The canonical SMILES for methyl (5S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4,5-dihydro-1,2-oxazole-5-carboxylate is COC(=O)[C@@H]1CC([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCc2ccccc2)=NO1.
What is the InChIKey of methyl (5S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4,5-dihydro-1,2-oxazole-5-carboxylate?
The InChIKey is CZJLUSMLOFGFFE-IMSKVBIZSA-N. The full InChI is InChI=1S/C19H23NO7/c1-19(2)25-16-15(23-10-11-7-5-4-6-8-11)14(24-18(16)26-19)12-9-13(27-20-12)17(21)22-3/h4-8,13-16,18H,9-10H2,1-3H3/t13-,14+,15-,16+,18+/m0/s1.
What are the key properties of methyl (5S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4,5-dihydro-1,2-oxazole-5-carboxylate?
methyl (5S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4,5-dihydro-1,2-oxazole-5-carboxylate has a molecular weight of 377.39 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4,5-dihydro-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 166448651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).