(7S,7aS)-7-[(2R)-but-3-en-2-yl]-3,3-dimethyl-7,7a-dihydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazol-5-one

C11H17NO3 — CID 10330790

IUPAC(7S,7aS)-7-[(2R)-but-3-en-2-yl]-3,3-dimethyl-7,7a-dihydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazol-5-one
SMILESC=C[C@@H](C)[C@@H]1OC(=O)N2[C@H]1COC2(C)C
InChIInChI=1S/C11H17NO3/c1-5-7(2)9-8-6-14-11(3,4)12(8)10(13)15-9/h5,7-9H,1,6H2,2-4H3/t7-,8+,9+/m1/s1
InChIKeyYFNMBYBVTZCFSO-VGMNWLOBSA-N
MW211.26 g/mol
LogP1.76
Rot. Bonds2

About (7S,7aS)-7-[(2R)-but-3-en-2-yl]-3,3-dimethyl-7,7a-dihydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazol-5-one

(7S,7aS)-7-[(2R)-but-3-en-2-yl]-3,3-dimethyl-7,7a-dihydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazol-5-one (PubChem CID 10330790) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is (7S,7aS)-7-[(2R)-but-3-en-2-yl]-3,3-dimethyl-7,7a-dihydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(7S,7aS)-7-[(2R)-but-3-en-2-yl]-3,3-dimethyl-7,7a-dihydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazol-5-one
PubChem CID10330790
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name(7S,7aS)-7-[(2R)-but-3-en-2-yl]-3,3-dimethyl-7,7a-dihydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazol-5-one
SMILESC=C[C@@H](C)[C@@H]1OC(=O)N2[C@H]1COC2(C)C
InChIInChI=1S/C11H17NO3/c1-5-7(2)9-8-6-14-11(3,4)12(8)10(13)15-9/h5,7-9H,1,6H2,2-4H3/t7-,8+,9+/m1/s1
InChIKeyYFNMBYBVTZCFSO-VGMNWLOBSA-N
XLogP1.76
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (7S,7aS)-7-[(2R)-but-3-en-2-yl]-3,3-dimethyl-7,7a-dihydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazol-5-one with MolForge

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Related Compounds

5,5-dimethyl-4-oxa-6-azatricyclo[6.1.1.02,6]decan-7-one
CID 123234429
(7R,7aS)-7-ethyl-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 118414083
(7R,7aS)-7-cyclopropyl-3,3,6-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 70891075
6-(3-hydroxyoxetan-3-yl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 142734611
(6S,7S,7aS)-6-fluoro-7-(2-fluoroethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 118414202
(7R,7aS)-7-ethyl-3,3-dimethyl-5-methylidene-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole
CID 139386201
(3S,6S,7aR)-7a-methyl-3-propan-2-yl-6-prop-2-enyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 6711340
5-but-3-en-2-yl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 130024180
(6R,8aS)-3,3,6-trimethyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-5-one
CID 15402243
(4S)-4-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxane
CID 11957882
(2R)-2-[(2S)-but-3-en-2-yl]oxirane
CID 10103123
(6R,7S)-7-[(1R)-1-hydroxyethyl]-2,2-dimethyl-3-oxa-1-azabicyclo[4.2.0]octan-8-one
CID 13065610

Frequently Asked Questions

What is the IUPAC name of (7S,7aS)-7-[(2R)-but-3-en-2-yl]-3,3-dimethyl-7,7a-dihydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazol-5-one?
The IUPAC name of (7S,7aS)-7-[(2R)-but-3-en-2-yl]-3,3-dimethyl-7,7a-dihydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazol-5-one (CID 10330790) is (7S,7aS)-7-[(2R)-but-3-en-2-yl]-3,3-dimethyl-7,7a-dihydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazol-5-one.
What is the SMILES notation for (7S,7aS)-7-[(2R)-but-3-en-2-yl]-3,3-dimethyl-7,7a-dihydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazol-5-one?
The canonical SMILES for (7S,7aS)-7-[(2R)-but-3-en-2-yl]-3,3-dimethyl-7,7a-dihydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazol-5-one is C=C[C@@H](C)[C@@H]1OC(=O)N2[C@H]1COC2(C)C.
What is the InChIKey of (7S,7aS)-7-[(2R)-but-3-en-2-yl]-3,3-dimethyl-7,7a-dihydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazol-5-one?
The InChIKey is YFNMBYBVTZCFSO-VGMNWLOBSA-N. The full InChI is InChI=1S/C11H17NO3/c1-5-7(2)9-8-6-14-11(3,4)12(8)10(13)15-9/h5,7-9H,1,6H2,2-4H3/t7-,8+,9+/m1/s1.
What are the key properties of (7S,7aS)-7-[(2R)-but-3-en-2-yl]-3,3-dimethyl-7,7a-dihydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazol-5-one?
(7S,7aS)-7-[(2R)-but-3-en-2-yl]-3,3-dimethyl-7,7a-dihydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazol-5-one has a molecular weight of 211.26 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,7aS)-7-[(2R)-but-3-en-2-yl]-3,3-dimethyl-7,7a-dihydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazol-5-one is sourced from PubChem (CID 10330790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).