tert-butyl 6-methyl-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-4-oxo-3,3a,6,6a-tetrahydro-2H-furo[2,3-c]furan-3-carboxylate

C18H24O9 — CID 89132880

IUPACtert-butyl 6-methyl-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-4-oxo-3,3a,6,6a-tetrahydro-2H-furo[2,3-c]furan-3-carboxylate
SMILESC=C(C)C(=O)OCC(=O)OC1OC2C(C)OC(=O)C2C1C(=O)OC(C)(C)C
InChIInChI=1S/C18H24O9/c1-8(2)14(20)23-7-10(19)25-17-12(16(22)27-18(4,5)6)11-13(26-17)9(3)24-15(11)21/h9,11-13,17H,1,7H2,2-6H3
InChIKeyBXMIUNICVZBLJO-UHFFFAOYSA-N
MW384.38 g/mol
LogP0.89
Rot. Bonds5

About tert-butyl 6-methyl-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-4-oxo-3,3a,6,6a-tetrahydro-2H-furo[2,3-c]furan-3-carboxylate

tert-butyl 6-methyl-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-4-oxo-3,3a,6,6a-tetrahydro-2H-furo[2,3-c]furan-3-carboxylate (PubChem CID 89132880) has the molecular formula C18H24O9 and a molecular weight of 384.38 g/mol. Its IUPAC name is tert-butyl 6-methyl-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-4-oxo-3,3a,6,6a-tetrahydro-2H-furo[2,3-c]furan-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-methyl-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-4-oxo-3,3a,6,6a-tetrahydro-2H-furo[2,3-c]furan-3-carboxylate
PubChem CID89132880
Molecular FormulaC18H24O9
Molecular Weight384.38 g/mol
Exact Mass384.14
IUPAC Nametert-butyl 6-methyl-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-4-oxo-3,3a,6,6a-tetrahydro-2H-furo[2,3-c]furan-3-carboxylate
SMILESC=C(C)C(=O)OCC(=O)OC1OC2C(C)OC(=O)C2C1C(=O)OC(C)(C)C
InChIInChI=1S/C18H24O9/c1-8(2)14(20)23-7-10(19)25-17-12(16(22)27-18(4,5)6)11-13(26-17)9(3)24-15(11)21/h9,11-13,17H,1,7H2,2-6H3
InChIKeyBXMIUNICVZBLJO-UHFFFAOYSA-N
XLogP0.89
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 6-methyl-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-4-oxo-3,3a,6,6a-tetrahydro-2H-furo[2,3-c]furan-3-carboxylate with MolForge

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Related Compounds

[2-oxo-2-[(3,3,6-trimethyl-4-oxo-2,3a,6,6a-tetrahydrofuro[3,4-b]furan-2-yl)oxy]ethyl] 2-methylprop-2-enoate
CID 89132918
[2-[(3-ethyl-6-methyl-4-oxo-3,3a,6,6a-tetrahydro-2H-furo[2,3-c]furan-2-yl)oxy]-2-oxoethyl] prop-2-enoate
CID 89132889
[2-(4,6-dimethyl-2-oxooxan-3-yl)oxy-2-oxoethyl] 2-methylprop-2-enoate
CID 141250973
[2-(5-methyl-2-oxooxan-3-yl)oxy-2-oxoethyl] 2-methylprop-2-enoate
CID 68793673
[2-[(3-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 59623366
2-methylprop-2-enyl 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxocyclohexyl) 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxocyclopentyl) 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2,2,2-trifluoroethyl 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 159378918
[2-[(1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 59623439
[2-[(9-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 59623074
[2-[[(2R,6S)-6-methyl-1,4-oxathian-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 129390363
[2-(3-methyl-5-oxooxolan-2-yl)oxy-2-oxoethyl] prop-2-enoate
CID 59460095
[2-[(3-methylidene-7,7-dioxo-6-oxa-7λ6-thiabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 88578103
[2-oxo-2-[(3,3,6-trimethyl-4-oxo-2,3a,6,6a-tetrahydrofuro[3,4-b]furan-2-yl)oxy]ethyl] prop-2-enoate
CID 89132886

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-methyl-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-4-oxo-3,3a,6,6a-tetrahydro-2H-furo[2,3-c]furan-3-carboxylate?
The IUPAC name of tert-butyl 6-methyl-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-4-oxo-3,3a,6,6a-tetrahydro-2H-furo[2,3-c]furan-3-carboxylate (CID 89132880) is tert-butyl 6-methyl-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-4-oxo-3,3a,6,6a-tetrahydro-2H-furo[2,3-c]furan-3-carboxylate.
What is the SMILES notation for tert-butyl 6-methyl-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-4-oxo-3,3a,6,6a-tetrahydro-2H-furo[2,3-c]furan-3-carboxylate?
The canonical SMILES for tert-butyl 6-methyl-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-4-oxo-3,3a,6,6a-tetrahydro-2H-furo[2,3-c]furan-3-carboxylate is C=C(C)C(=O)OCC(=O)OC1OC2C(C)OC(=O)C2C1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-methyl-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-4-oxo-3,3a,6,6a-tetrahydro-2H-furo[2,3-c]furan-3-carboxylate?
The InChIKey is BXMIUNICVZBLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O9/c1-8(2)14(20)23-7-10(19)25-17-12(16(22)27-18(4,5)6)11-13(26-17)9(3)24-15(11)21/h9,11-13,17H,1,7H2,2-6H3.
What are the key properties of tert-butyl 6-methyl-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-4-oxo-3,3a,6,6a-tetrahydro-2H-furo[2,3-c]furan-3-carboxylate?
tert-butyl 6-methyl-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-4-oxo-3,3a,6,6a-tetrahydro-2H-furo[2,3-c]furan-3-carboxylate has a molecular weight of 384.38 g/mol, XLogP of 0.89, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-methyl-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-4-oxo-3,3a,6,6a-tetrahydro-2H-furo[2,3-c]furan-3-carboxylate is sourced from PubChem (CID 89132880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).