(2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatetracyclo[8.4.0.01,13.04,8]tetradecan-11-yl) acetate

C17H22O5 — CID 163064926

IUPAC(2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatetracyclo[8.4.0.01,13.04,8]tetradecan-11-yl) acetate
SMILESC=C1C(=O)OC2CC(C)C34OC3CC(C)(OC(C)=O)C4CC12
InChIInChI=1S/C17H22O5/c1-8-5-12-11(9(2)15(19)20-12)6-13-16(4,21-10(3)18)7-14-17(8,13)22-14/h8,11-14H,2,5-7H2,1,3-4H3
InChIKeyVZQONDVAHRYHCF-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.99
Rot. Bonds1

About (2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatetracyclo[8.4.0.01,13.04,8]tetradecan-11-yl) acetate

(2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatetracyclo[8.4.0.01,13.04,8]tetradecan-11-yl) acetate (PubChem CID 163064926) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is (2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatetracyclo[8.4.0.01,13.04,8]tetradecan-11-yl) acetate.

Molecular Properties

Compound Name(2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatetracyclo[8.4.0.01,13.04,8]tetradecan-11-yl) acetate
PubChem CID163064926
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name(2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatetracyclo[8.4.0.01,13.04,8]tetradecan-11-yl) acetate
SMILESC=C1C(=O)OC2CC(C)C34OC3CC(C)(OC(C)=O)C4CC12
InChIInChI=1S/C17H22O5/c1-8-5-12-11(9(2)15(19)20-12)6-13-16(4,21-10(3)18)7-14-17(8,13)22-14/h8,11-14H,2,5-7H2,1,3-4H3
InChIKeyVZQONDVAHRYHCF-UHFFFAOYSA-N
XLogP1.99
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(1S,2S,4R,8S,9R,12R)-12-acetyloxy-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate
CID 132587031
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
[(3aR,5S,5aS,6S,8R,8aS,9aR)-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate
CID 162975950
(8-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-7-yl) acetate
CID 163075146
[(3R,7R,9R,10R,11R,13R)-9,13-dimethyl-4-methylidene-5-oxo-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradecan-11-yl] 2-methylpropanoate
CID 102296036
(3aR,4aS,5R,5aR,6aR)-5a-methyl-3-methylidene-5-(3-oxobutyl)-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-2-one
CID 124708380
[(3aS,5S,7R,8R,8aR,9aR)-5,8-dimethyl-1-methylidene-2-oxo-3a,4,5,7,8,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate
CID 162960885
(3aS,4aR,5R,5aS,6aS)-5a-methyl-3-methylidene-5-(3-oxobutyl)-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-2-one
CID 11776781
(3aS,5S,5aS)-5,8a-dimethyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione
CID 148825887
[(3aS,4aR,7R,8R,8aS,9aR)-7-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-8-yl] acetate
CID 95790013
[(3aR,4aS,6R,8S,8aR,9aR)-8-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-6-yl] 2-methylpropanoate
CID 57399824
[(3aR,4aS,6S,7S,8R,8aR,9aR)-8-acetyloxy-6-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-7-yl] 3-methylbutanoate
CID 163023106

Frequently Asked Questions

What is the IUPAC name of (2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatetracyclo[8.4.0.01,13.04,8]tetradecan-11-yl) acetate?
The IUPAC name of (2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatetracyclo[8.4.0.01,13.04,8]tetradecan-11-yl) acetate (CID 163064926) is (2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatetracyclo[8.4.0.01,13.04,8]tetradecan-11-yl) acetate.
What is the SMILES notation for (2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatetracyclo[8.4.0.01,13.04,8]tetradecan-11-yl) acetate?
The canonical SMILES for (2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatetracyclo[8.4.0.01,13.04,8]tetradecan-11-yl) acetate is C=C1C(=O)OC2CC(C)C34OC3CC(C)(OC(C)=O)C4CC12.
What is the InChIKey of (2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatetracyclo[8.4.0.01,13.04,8]tetradecan-11-yl) acetate?
The InChIKey is VZQONDVAHRYHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5/c1-8-5-12-11(9(2)15(19)20-12)6-13-16(4,21-10(3)18)7-14-17(8,13)22-14/h8,11-14H,2,5-7H2,1,3-4H3.
What are the key properties of (2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatetracyclo[8.4.0.01,13.04,8]tetradecan-11-yl) acetate?
(2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatetracyclo[8.4.0.01,13.04,8]tetradecan-11-yl) acetate has a molecular weight of 306.36 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatetracyclo[8.4.0.01,13.04,8]tetradecan-11-yl) acetate is sourced from PubChem (CID 163064926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).