(11-acetyloxy-3,6,10-trimethylidene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl) 2-methylbut-2-enoate

C22H26O7 — CID 162909675

IUPAC(11-acetyloxy-3,6,10-trimethylidene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl) 2-methylbut-2-enoate
SMILESC=C1CC(=O)CC(=C)C(OC(C)=O)C2OC(=O)C(=C)C2C(OC(=O)C(C)=CC)C1
InChIInChI=1S/C22H26O7/c1-7-12(3)21(25)28-17-9-11(2)8-16(24)10-13(4)19(27-15(6)23)20-18(17)14(5)22(26)29-20/h7,17-20H,2,4-5,8-10H2,1,3,6H3
InChIKeySDYAXONOANGJQO-UHFFFAOYSA-N
MW402.44 g/mol
LogP2.76
Rot. Bonds3

About (11-acetyloxy-3,6,10-trimethylidene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl) 2-methylbut-2-enoate

(11-acetyloxy-3,6,10-trimethylidene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl) 2-methylbut-2-enoate (PubChem CID 162909675) has the molecular formula C22H26O7 and a molecular weight of 402.44 g/mol. Its IUPAC name is (11-acetyloxy-3,6,10-trimethylidene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl) 2-methylbut-2-enoate.

Molecular Properties

Compound Name(11-acetyloxy-3,6,10-trimethylidene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl) 2-methylbut-2-enoate
PubChem CID162909675
Molecular FormulaC22H26O7
Molecular Weight402.44 g/mol
Exact Mass402.17
IUPAC Name(11-acetyloxy-3,6,10-trimethylidene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl) 2-methylbut-2-enoate
SMILESC=C1CC(=O)CC(=C)C(OC(C)=O)C2OC(=O)C(=C)C2C(OC(=O)C(C)=CC)C1
InChIInChI=1S/C22H26O7/c1-7-12(3)21(25)28-17-9-11(2)8-16(24)10-13(4)19(27-15(6)23)20-18(17)14(5)22(26)29-20/h7,17-20H,2,4-5,8-10H2,1,3,6H3
InChIKeySDYAXONOANGJQO-UHFFFAOYSA-N
XLogP2.76
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(3aR,4S,6aR,8S,9aR,9bR)-8-acetyloxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 14137180
(7,8-dihydroxy-3,6-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-4-yl) 2-methylbut-2-enoate
CID 162930335
(11-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl) 2-methylbut-2-enoate
CID 3483303
(4,8,9-trihydroxy-8a-methyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl) 2-methylbut-2-enoate
CID 163045318
[(1R,2S,6R,7S,9Z,11S)-11-hydroxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] (E)-2-methylbut-2-enoate
CID 176937374
(9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl) 2-methylbut-2-enoate
CID 163047333
[4,9-dihydroxy-8a-methyl-8-(2-methylbut-2-enoyloxy)-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] 2-methylbut-2-enoate
CID 163026959
[(3aR,4S,9aS,9bR)-6-(hydroxymethyl)-9-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 162992812
(8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl) 3-hydroxy-2-methylprop-2-enoate
CID 146158709
[(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
[(3aR,4S,5aR,6R,9aS,9bR)-6-hydroxy-5a-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
CID 14037314

Frequently Asked Questions

What is the IUPAC name of (11-acetyloxy-3,6,10-trimethylidene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl) 2-methylbut-2-enoate?
The IUPAC name of (11-acetyloxy-3,6,10-trimethylidene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl) 2-methylbut-2-enoate (CID 162909675) is (11-acetyloxy-3,6,10-trimethylidene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl) 2-methylbut-2-enoate.
What is the SMILES notation for (11-acetyloxy-3,6,10-trimethylidene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl) 2-methylbut-2-enoate?
The canonical SMILES for (11-acetyloxy-3,6,10-trimethylidene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl) 2-methylbut-2-enoate is C=C1CC(=O)CC(=C)C(OC(C)=O)C2OC(=O)C(=C)C2C(OC(=O)C(C)=CC)C1.
What is the InChIKey of (11-acetyloxy-3,6,10-trimethylidene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl) 2-methylbut-2-enoate?
The InChIKey is SDYAXONOANGJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O7/c1-7-12(3)21(25)28-17-9-11(2)8-16(24)10-13(4)19(27-15(6)23)20-18(17)14(5)22(26)29-20/h7,17-20H,2,4-5,8-10H2,1,3,6H3.
What are the key properties of (11-acetyloxy-3,6,10-trimethylidene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl) 2-methylbut-2-enoate?
(11-acetyloxy-3,6,10-trimethylidene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl) 2-methylbut-2-enoate has a molecular weight of 402.44 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11-acetyloxy-3,6,10-trimethylidene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl) 2-methylbut-2-enoate is sourced from PubChem (CID 162909675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).