(3,6,10-trimethylidene-2,5-dioxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-9-yl) acetate

C17H20O5 — CID 163083891

IUPAC(3,6,10-trimethylidene-2,5-dioxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-9-yl) acetate
SMILESC=C1CCC(OC(C)=O)C(=C)CC2OC(=O)C(=C)C2CC1=O
InChIInChI=1S/C17H20O5/c1-9-5-6-15(21-12(4)18)10(2)7-16-13(8-14(9)19)11(3)17(20)22-16/h13,15-16H,1-3,5-8H2,4H3
InChIKeyOTGWPTLFRGCPCQ-UHFFFAOYSA-N
MW304.34 g/mol
LogP2.27
Rot. Bonds1

About (3,6,10-trimethylidene-2,5-dioxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-9-yl) acetate

(3,6,10-trimethylidene-2,5-dioxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-9-yl) acetate (PubChem CID 163083891) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is (3,6,10-trimethylidene-2,5-dioxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-9-yl) acetate.

Molecular Properties

Compound Name(3,6,10-trimethylidene-2,5-dioxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-9-yl) acetate
PubChem CID163083891
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Name(3,6,10-trimethylidene-2,5-dioxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-9-yl) acetate
SMILESC=C1CCC(OC(C)=O)C(=C)CC2OC(=O)C(=C)C2CC1=O
InChIInChI=1S/C17H20O5/c1-9-5-6-15(21-12(4)18)10(2)7-16-13(8-14(9)19)11(3)17(20)22-16/h13,15-16H,1-3,5-8H2,4H3
InChIKeyOTGWPTLFRGCPCQ-UHFFFAOYSA-N
XLogP2.27
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.27
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'}

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Related Compounds

[(3aR,4R,5E,9S,11aS)-9-acetyloxy-6-methyl-3,10-dimethylidene-2-oxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 44588011
(5,13-dimethyl-9,18-dimethylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadec-12-en-8-yl) acetate
CID 162885814
[(3aR,6aR,8S,9aS,9bR)-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] acetate
CID 124871071
[(3aR,4R,5Z,9R,11aS)-9-hydroxy-6-methyl-3,10-dimethylidene-2-oxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] acetate
CID 101168228
[(3aR,4R,5E,11aS)-6-methyl-3,10-dimethylidene-2,9-dioxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 162881065
[(3aS,4S,5E,11aS)-6-methyl-3,10-dimethylidene-2,9-dioxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 162881064
[(3aR,5R,7R,8S,9aS)-5,8-dimethyl-1-methylidene-2-oxo-3a,4,5,6,7,8,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate
CID 163011729
[(3aR,6R,8R,9E,11aS)-10-methyl-3-methylidene-2,5-dioxospiro[3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6,2'-oxirane]-8-yl] acetate
CID 162673566
(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
(1,5,8-trimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl) 3-methylbutanoate
CID 163043951
[(3aR,4R,6aS,9aR,9bR)-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] acetate
CID 638213
[(3aR,4S,6aR,9aR,9bR)-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] acetate
CID 14039178

Frequently Asked Questions

What is the IUPAC name of (3,6,10-trimethylidene-2,5-dioxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-9-yl) acetate?
The IUPAC name of (3,6,10-trimethylidene-2,5-dioxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-9-yl) acetate (CID 163083891) is (3,6,10-trimethylidene-2,5-dioxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-9-yl) acetate.
What is the SMILES notation for (3,6,10-trimethylidene-2,5-dioxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-9-yl) acetate?
The canonical SMILES for (3,6,10-trimethylidene-2,5-dioxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-9-yl) acetate is C=C1CCC(OC(C)=O)C(=C)CC2OC(=O)C(=C)C2CC1=O.
What is the InChIKey of (3,6,10-trimethylidene-2,5-dioxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-9-yl) acetate?
The InChIKey is OTGWPTLFRGCPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O5/c1-9-5-6-15(21-12(4)18)10(2)7-16-13(8-14(9)19)11(3)17(20)22-16/h13,15-16H,1-3,5-8H2,4H3.
What are the key properties of (3,6,10-trimethylidene-2,5-dioxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-9-yl) acetate?
(3,6,10-trimethylidene-2,5-dioxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-9-yl) acetate has a molecular weight of 304.34 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6,10-trimethylidene-2,5-dioxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-9-yl) acetate is sourced from PubChem (CID 163083891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).