methyl (2S,3R,6S,7S,7aS)-3,6,7a-trimethyl-2-phenyl-2,3,6,7-tetrahydro-[1,3]oxazolo[3,2-b][1,2]oxazole-7-carboxylate

C16H21NO4 — CID 11781282

IUPACmethyl (2S,3R,6S,7S,7aS)-3,6,7a-trimethyl-2-phenyl-2,3,6,7-tetrahydro-[1,3]oxazolo[3,2-b][1,2]oxazole-7-carboxylate
SMILESCOC(=O)[C@H]1[C@H](C)ON2[C@H](C)[C@H](c3ccccc3)O[C@@]12C
InChIInChI=1S/C16H21NO4/c1-10-14(12-8-6-5-7-9-12)20-16(3)13(15(18)19-4)11(2)21-17(10)16/h5-11,13-14H,1-4H3/t10-,11+,13-,14-,16+/m1/s1
InChIKeyKTYNVUZQSZZVBS-JYCXNCNHSA-N
MW291.35 g/mol
LogP2.29
Rot. Bonds2

About methyl (2S,3R,6S,7S,7aS)-3,6,7a-trimethyl-2-phenyl-2,3,6,7-tetrahydro-[1,3]oxazolo[3,2-b][1,2]oxazole-7-carboxylate

methyl (2S,3R,6S,7S,7aS)-3,6,7a-trimethyl-2-phenyl-2,3,6,7-tetrahydro-[1,3]oxazolo[3,2-b][1,2]oxazole-7-carboxylate (PubChem CID 11781282) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl (2S,3R,6S,7S,7aS)-3,6,7a-trimethyl-2-phenyl-2,3,6,7-tetrahydro-[1,3]oxazolo[3,2-b][1,2]oxazole-7-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,6S,7S,7aS)-3,6,7a-trimethyl-2-phenyl-2,3,6,7-tetrahydro-[1,3]oxazolo[3,2-b][1,2]oxazole-7-carboxylate
PubChem CID11781282
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namemethyl (2S,3R,6S,7S,7aS)-3,6,7a-trimethyl-2-phenyl-2,3,6,7-tetrahydro-[1,3]oxazolo[3,2-b][1,2]oxazole-7-carboxylate
SMILESCOC(=O)[C@H]1[C@H](C)ON2[C@H](C)[C@H](c3ccccc3)O[C@@]12C
InChIInChI=1S/C16H21NO4/c1-10-14(12-8-6-5-7-9-12)20-16(3)13(15(18)19-4)11(2)21-17(10)16/h5-11,13-14H,1-4H3/t10-,11+,13-,14-,16+/m1/s1
InChIKeyKTYNVUZQSZZVBS-JYCXNCNHSA-N
XLogP2.29
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2S,3R,6S,7S,7aS)-3,6,7a-trimethyl-2-phenyl-2,3,6,7-tetrahydro-[1,3]oxazolo[3,2-b][1,2]oxazole-7-carboxylate with MolForge

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Related Compounds

(3R,6aS)-3-Allyl-2-oxo-hexahydro-furo[3,2-b]pyrrole-4-carboxylic acid benzyl ester
CID 9972080
(3S,6aS)-3-Allyl-2-oxo-hexahydro-furo[3,2-b]pyrrole-4-carboxylic acid benzyl ester
CID 44351104
[(3R,3aR)-2-oxo-3-prop-2-enyl-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrol-4-yl] 2-phenylacetate
CID 70696008
4-O-[(2R,3aR,4R)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-yl] 1-O-methyl (Z)-but-2-enedioate
CID 11461270
(1S,2S,6R,9S)-9-[(1S)-1,2-bis(phenylmethoxy)ethyl]-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one
CID 101221979
methyl (6R,7R,7aR)-6-methyl-3-oxo-7-phenylmethoxy-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 134833544
(3S,3aR,6aR)-2-methyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 134924166
(3R,3aR,6aR)-2-methyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 134924660
methyl (3S,4R,5E)-5-(2-methoxy-2-oxoethylidene)-3-[(S)-methoxy(phenyl)methyl]-2-methyl-1,2-oxazolidine-4-carboxylate
CID 134998633
(2S,3S,3aR,4S)-ethyl 4-(benzyloxy)-2-((E)-carbamoyldiazenyl)-2-methylhexahydropyrrolo[1,2-b]isoxazole-3-carboxylate
CID 139191786
methyl 2-[(3R,7aS)-1,1-diphenyl-3-(trifluoromethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-yl]acetate
CID 102415912
[(E,2R,3R)-2,4-dimethyl-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxohex-4-en-3-yl] acetate
CID 10067012

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,6S,7S,7aS)-3,6,7a-trimethyl-2-phenyl-2,3,6,7-tetrahydro-[1,3]oxazolo[3,2-b][1,2]oxazole-7-carboxylate?
The IUPAC name of methyl (2S,3R,6S,7S,7aS)-3,6,7a-trimethyl-2-phenyl-2,3,6,7-tetrahydro-[1,3]oxazolo[3,2-b][1,2]oxazole-7-carboxylate (CID 11781282) is methyl (2S,3R,6S,7S,7aS)-3,6,7a-trimethyl-2-phenyl-2,3,6,7-tetrahydro-[1,3]oxazolo[3,2-b][1,2]oxazole-7-carboxylate.
What is the SMILES notation for methyl (2S,3R,6S,7S,7aS)-3,6,7a-trimethyl-2-phenyl-2,3,6,7-tetrahydro-[1,3]oxazolo[3,2-b][1,2]oxazole-7-carboxylate?
The canonical SMILES for methyl (2S,3R,6S,7S,7aS)-3,6,7a-trimethyl-2-phenyl-2,3,6,7-tetrahydro-[1,3]oxazolo[3,2-b][1,2]oxazole-7-carboxylate is COC(=O)[C@H]1[C@H](C)ON2[C@H](C)[C@H](c3ccccc3)O[C@@]12C.
What is the InChIKey of methyl (2S,3R,6S,7S,7aS)-3,6,7a-trimethyl-2-phenyl-2,3,6,7-tetrahydro-[1,3]oxazolo[3,2-b][1,2]oxazole-7-carboxylate?
The InChIKey is KTYNVUZQSZZVBS-JYCXNCNHSA-N. The full InChI is InChI=1S/C16H21NO4/c1-10-14(12-8-6-5-7-9-12)20-16(3)13(15(18)19-4)11(2)21-17(10)16/h5-11,13-14H,1-4H3/t10-,11+,13-,14-,16+/m1/s1.
What are the key properties of methyl (2S,3R,6S,7S,7aS)-3,6,7a-trimethyl-2-phenyl-2,3,6,7-tetrahydro-[1,3]oxazolo[3,2-b][1,2]oxazole-7-carboxylate?
methyl (2S,3R,6S,7S,7aS)-3,6,7a-trimethyl-2-phenyl-2,3,6,7-tetrahydro-[1,3]oxazolo[3,2-b][1,2]oxazole-7-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,6S,7S,7aS)-3,6,7a-trimethyl-2-phenyl-2,3,6,7-tetrahydro-[1,3]oxazolo[3,2-b][1,2]oxazole-7-carboxylate is sourced from PubChem (CID 11781282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).