(4-acetyl-7,11-dimethyl-16-methylidene-15-oxo-14-oxabicyclo[11.3.0]hexadeca-7,11-dien-3-yl) acetate

C22H30O5 — CID 74028384

IUPAC(4-acetyl-7,11-dimethyl-16-methylidene-15-oxo-14-oxabicyclo[11.3.0]hexadeca-7,11-dien-3-yl) acetate
SMILESC=C1C(=O)OC2C=C(C)CCC=C(C)CCC(C(C)=O)C(OC(C)=O)CC12
InChIInChI=1S/C22H30O5/c1-13-7-6-8-14(2)11-20-19(15(3)22(25)27-20)12-21(26-17(5)24)18(10-9-13)16(4)23/h7,11,18-21H,3,6,8-10,12H2,1-2,4-5H3
InChIKeyPOKKLMMGTSYIOG-UHFFFAOYSA-N
MW374.48 g/mol
LogP4.08
Rot. Bonds2

About (4-acetyl-7,11-dimethyl-16-methylidene-15-oxo-14-oxabicyclo[11.3.0]hexadeca-7,11-dien-3-yl) acetate

(4-acetyl-7,11-dimethyl-16-methylidene-15-oxo-14-oxabicyclo[11.3.0]hexadeca-7,11-dien-3-yl) acetate (PubChem CID 74028384) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is (4-acetyl-7,11-dimethyl-16-methylidene-15-oxo-14-oxabicyclo[11.3.0]hexadeca-7,11-dien-3-yl) acetate.

Molecular Properties

Compound Name(4-acetyl-7,11-dimethyl-16-methylidene-15-oxo-14-oxabicyclo[11.3.0]hexadeca-7,11-dien-3-yl) acetate
PubChem CID74028384
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Name(4-acetyl-7,11-dimethyl-16-methylidene-15-oxo-14-oxabicyclo[11.3.0]hexadeca-7,11-dien-3-yl) acetate
SMILESC=C1C(=O)OC2C=C(C)CCC=C(C)CCC(C(C)=O)C(OC(C)=O)CC12
InChIInChI=1S/C22H30O5/c1-13-7-6-8-14(2)11-20-19(15(3)22(25)27-20)12-21(26-17(5)24)18(10-9-13)16(4)23/h7,11,18-21H,3,6,8-10,12H2,1-2,4-5H3
InChIKeyPOKKLMMGTSYIOG-UHFFFAOYSA-N
XLogP4.08
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-acetyl-7,11-dimethyl-16-methylidene-15-oxo-14-oxabicyclo[11.3.0]hexadeca-7,11-dien-3-yl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Scandenolide
CID 44398226
Elephantopin
CID 442206
(1R,3E,5S,9R,13R)-13-hydroperoxy-3-methyl-8,12-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,16(19)-diene-7,17-dione
CID 24970924
Bipinnatin P
CID 24853540
(3,8-Dimethyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl) acetate
CID 95587
6-(1-(Acetyloxy)-3-oxobutyl)-3,3a,4,7,8,8a-hexahydro-7-methyl-3-methylene-2H-cyclohepta(b)furan-2-one
CID 160533
Xanthinin
CID 442334
[(1S,2R,4R,7E,11E,14S,15R)-4,8,12-trimethyl-16-methylidene-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-14-yl] acetate
CID 44383511
Acanthospermolide
CID 23843946
[(1S)-3-methylidene-1-[(2S,3S)-4-methylidene-2-[(E)-2-methyl-3-oxoprop-1-enyl]-5-oxooxolan-3-yl]-4-oxopentyl] (Z)-2-methylbut-2-enoate
CID 137635599
[(1S,3R,5S,6S,10R,11S)-3-methyl-9-methylidene-8,14-dioxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] 2-methylprop-2-enoate
CID 11222133
Elephantoin
CID 73409

Frequently Asked Questions

What is the IUPAC name of (4-acetyl-7,11-dimethyl-16-methylidene-15-oxo-14-oxabicyclo[11.3.0]hexadeca-7,11-dien-3-yl) acetate?
The IUPAC name of (4-acetyl-7,11-dimethyl-16-methylidene-15-oxo-14-oxabicyclo[11.3.0]hexadeca-7,11-dien-3-yl) acetate (CID 74028384) is (4-acetyl-7,11-dimethyl-16-methylidene-15-oxo-14-oxabicyclo[11.3.0]hexadeca-7,11-dien-3-yl) acetate.
What is the SMILES notation for (4-acetyl-7,11-dimethyl-16-methylidene-15-oxo-14-oxabicyclo[11.3.0]hexadeca-7,11-dien-3-yl) acetate?
The canonical SMILES for (4-acetyl-7,11-dimethyl-16-methylidene-15-oxo-14-oxabicyclo[11.3.0]hexadeca-7,11-dien-3-yl) acetate is C=C1C(=O)OC2C=C(C)CCC=C(C)CCC(C(C)=O)C(OC(C)=O)CC12.
What is the InChIKey of (4-acetyl-7,11-dimethyl-16-methylidene-15-oxo-14-oxabicyclo[11.3.0]hexadeca-7,11-dien-3-yl) acetate?
The InChIKey is POKKLMMGTSYIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O5/c1-13-7-6-8-14(2)11-20-19(15(3)22(25)27-20)12-21(26-17(5)24)18(10-9-13)16(4)23/h7,11,18-21H,3,6,8-10,12H2,1-2,4-5H3.
What are the key properties of (4-acetyl-7,11-dimethyl-16-methylidene-15-oxo-14-oxabicyclo[11.3.0]hexadeca-7,11-dien-3-yl) acetate?
(4-acetyl-7,11-dimethyl-16-methylidene-15-oxo-14-oxabicyclo[11.3.0]hexadeca-7,11-dien-3-yl) acetate has a molecular weight of 374.48 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyl-7,11-dimethyl-16-methylidene-15-oxo-14-oxabicyclo[11.3.0]hexadeca-7,11-dien-3-yl) acetate is sourced from PubChem (CID 74028384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).