[(7S)-2,6,7-trimethyl-3a,5,6,7,8,8a-hexahydrooxepino[3,2-d][1,3]oxazol-8-yl] acetate

C12H19NO4 — CID 163894504

IUPAC[(7S)-2,6,7-trimethyl-3a,5,6,7,8,8a-hexahydrooxepino[3,2-d][1,3]oxazol-8-yl] acetate
SMILESCC(=O)OC1C2N=C(C)OC2OCC(C)[C@@H]1C
InChIInChI=1S/C12H19NO4/c1-6-5-15-12-10(13-8(3)16-12)11(7(6)2)17-9(4)14/h6-7,10-12H,5H2,1-4H3/t6?,7-,10?,11?,12?/m0/s1
InChIKeyQELDQKCZZALZJT-VYNZSNPASA-N
MW241.29 g/mol
LogP1.36
Rot. Bonds1

About [(7S)-2,6,7-trimethyl-3a,5,6,7,8,8a-hexahydrooxepino[3,2-d][1,3]oxazol-8-yl] acetate

[(7S)-2,6,7-trimethyl-3a,5,6,7,8,8a-hexahydrooxepino[3,2-d][1,3]oxazol-8-yl] acetate (PubChem CID 163894504) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is [(7S)-2,6,7-trimethyl-3a,5,6,7,8,8a-hexahydrooxepino[3,2-d][1,3]oxazol-8-yl] acetate.

Molecular Properties

Compound Name[(7S)-2,6,7-trimethyl-3a,5,6,7,8,8a-hexahydrooxepino[3,2-d][1,3]oxazol-8-yl] acetate
PubChem CID163894504
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name[(7S)-2,6,7-trimethyl-3a,5,6,7,8,8a-hexahydrooxepino[3,2-d][1,3]oxazol-8-yl] acetate
SMILESCC(=O)OC1C2N=C(C)OC2OCC(C)[C@@H]1C
InChIInChI=1S/C12H19NO4/c1-6-5-15-12-10(13-8(3)16-12)11(7(6)2)17-9(4)14/h6-7,10-12H,5H2,1-4H3/t6?,7-,10?,11?,12?/m0/s1
InChIKeyQELDQKCZZALZJT-VYNZSNPASA-N
XLogP1.36
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(7S)-2,6,7-trimethyl-3a,5,6,7,8,8a-hexahydrooxepino[3,2-d][1,3]oxazol-8-yl] acetate?
The IUPAC name of [(7S)-2,6,7-trimethyl-3a,5,6,7,8,8a-hexahydrooxepino[3,2-d][1,3]oxazol-8-yl] acetate (CID 163894504) is [(7S)-2,6,7-trimethyl-3a,5,6,7,8,8a-hexahydrooxepino[3,2-d][1,3]oxazol-8-yl] acetate.
What is the SMILES notation for [(7S)-2,6,7-trimethyl-3a,5,6,7,8,8a-hexahydrooxepino[3,2-d][1,3]oxazol-8-yl] acetate?
The canonical SMILES for [(7S)-2,6,7-trimethyl-3a,5,6,7,8,8a-hexahydrooxepino[3,2-d][1,3]oxazol-8-yl] acetate is CC(=O)OC1C2N=C(C)OC2OCC(C)[C@@H]1C.
What is the InChIKey of [(7S)-2,6,7-trimethyl-3a,5,6,7,8,8a-hexahydrooxepino[3,2-d][1,3]oxazol-8-yl] acetate?
The InChIKey is QELDQKCZZALZJT-VYNZSNPASA-N. The full InChI is InChI=1S/C12H19NO4/c1-6-5-15-12-10(13-8(3)16-12)11(7(6)2)17-9(4)14/h6-7,10-12H,5H2,1-4H3/t6?,7-,10?,11?,12?/m0/s1.
What are the key properties of [(7S)-2,6,7-trimethyl-3a,5,6,7,8,8a-hexahydrooxepino[3,2-d][1,3]oxazol-8-yl] acetate?
[(7S)-2,6,7-trimethyl-3a,5,6,7,8,8a-hexahydrooxepino[3,2-d][1,3]oxazol-8-yl] acetate has a molecular weight of 241.29 g/mol, XLogP of 1.36, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-2,6,7-trimethyl-3a,5,6,7,8,8a-hexahydrooxepino[3,2-d][1,3]oxazol-8-yl] acetate is sourced from PubChem (CID 163894504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).