[1-(7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-furo[2,3-b]azepin-6-yl)-3-oxobutyl] acetate

C16H21NO5 — CID 175104464

IUPAC[1-(7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-furo[2,3-b]azepin-6-yl)-3-oxobutyl] acetate
SMILESC=C1C(=O)OC2NC(C)C(C(CC(C)=O)OC(C)=O)=CCC12
InChIInChI=1S/C16H21NO5/c1-8(18)7-14(21-11(4)19)13-6-5-12-9(2)16(20)22-15(12)17-10(13)3/h6,10,12,14-15,17H,2,5,7H2,1,3-4H3
InChIKeyVDMPZJZGEHDLTI-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.26
Rot. Bonds4

About [1-(7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-furo[2,3-b]azepin-6-yl)-3-oxobutyl] acetate

[1-(7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-furo[2,3-b]azepin-6-yl)-3-oxobutyl] acetate (PubChem CID 175104464) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is [1-(7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-furo[2,3-b]azepin-6-yl)-3-oxobutyl] acetate.

Molecular Properties

Compound Name[1-(7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-furo[2,3-b]azepin-6-yl)-3-oxobutyl] acetate
PubChem CID175104464
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name[1-(7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-furo[2,3-b]azepin-6-yl)-3-oxobutyl] acetate
SMILESC=C1C(=O)OC2NC(C)C(C(CC(C)=O)OC(C)=O)=CCC12
InChIInChI=1S/C16H21NO5/c1-8(18)7-14(21-11(4)19)13-6-5-12-9(2)16(20)22-15(12)17-10(13)3/h6,10,12,14-15,17H,2,5,7H2,1,3-4H3
InChIKeyVDMPZJZGEHDLTI-UHFFFAOYSA-N
XLogP1.26
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,4S)-4-[(3aR,7S,8aS)-7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl]-4-hydroxybutan-2-yl] acetate
CID 162867364
[(2S,4R)-4-[(3aR,7S,8aS)-7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl]-4-hydroxybutan-2-yl] acetate
CID 162867365
[(2R)-4-[(3aR,7R,8aR)-7-hydroxy-7-methyl-3-methylidene-2-oxo-3a,4,8,8a-tetrahydrocyclohepta[b]furan-6-yl]butan-2-yl] acetate
CID 162901420
[3-hydroxy-1-(6-methyl-3-methylidene-2-oxo-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-7-yl)butyl] acetate
CID 163017681
(9-acetyloxy-9a-methyl-3-methylidene-2-oxo-4,5,6,6a,7,8,9,9b-octahydro-3aH-azuleno[4,5-b]furan-6-yl)methyl acetate
CID 163104404
4-[(3aR,4aS,5aR,6aR)-5a-methyl-3-methylidene-2-oxo-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-5-yl]butan-2-yl acetate
CID 57343411
[(3aS,6S,6aS,9aS,9bR)-6,9a-dimethyl-3-methylidene-2,9-dioxo-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-6a-yl] acetate
CID 56664965
(6,9a-dihydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,6a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl) acetate
CID 14779612
[(3aR,5Z,9E,13E,15R,15aR)-15-hydroxy-10,14-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,12,15,15a-octahydrocyclotetradeca[b]furan-6-yl]methyl acetate
CID 162917258
(4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-5-yl) acetate
CID 162920942
[(1S,2R,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] acetate
CID 163010377
2',6-dimethyl-3-methylidenespiro[4,7a-dihydro-3aH-1-benzofuran-7,1'-cyclopentane]-2-one
CID 162863521

Frequently Asked Questions

What is the IUPAC name of [1-(7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-furo[2,3-b]azepin-6-yl)-3-oxobutyl] acetate?
The IUPAC name of [1-(7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-furo[2,3-b]azepin-6-yl)-3-oxobutyl] acetate (CID 175104464) is [1-(7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-furo[2,3-b]azepin-6-yl)-3-oxobutyl] acetate.
What is the SMILES notation for [1-(7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-furo[2,3-b]azepin-6-yl)-3-oxobutyl] acetate?
The canonical SMILES for [1-(7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-furo[2,3-b]azepin-6-yl)-3-oxobutyl] acetate is C=C1C(=O)OC2NC(C)C(C(CC(C)=O)OC(C)=O)=CCC12.
What is the InChIKey of [1-(7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-furo[2,3-b]azepin-6-yl)-3-oxobutyl] acetate?
The InChIKey is VDMPZJZGEHDLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-8(18)7-14(21-11(4)19)13-6-5-12-9(2)16(20)22-15(12)17-10(13)3/h6,10,12,14-15,17H,2,5,7H2,1,3-4H3.
What are the key properties of [1-(7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-furo[2,3-b]azepin-6-yl)-3-oxobutyl] acetate?
[1-(7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-furo[2,3-b]azepin-6-yl)-3-oxobutyl] acetate has a molecular weight of 307.35 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-furo[2,3-b]azepin-6-yl)-3-oxobutyl] acetate is sourced from PubChem (CID 175104464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).