methyl 2-acetyloxy-2-(1,2-diacetyloxyethyl)-8-methyl-4-oxo-5,9-dioxatricyclo[4.3.1.03,10]decane-8-carboxylate

C19H24O11 — CID 91305139

IUPACmethyl 2-acetyloxy-2-(1,2-diacetyloxyethyl)-8-methyl-4-oxo-5,9-dioxatricyclo[4.3.1.03,10]decane-8-carboxylate
SMILESCOC(=O)C1(C)CC2OC(=O)C3C2C(O1)C3(OC(C)=O)C(COC(C)=O)OC(C)=O
InChIInChI=1S/C19H24O11/c1-8(20)26-7-12(27-9(2)21)19(29-10(3)22)14-13-11(28-16(14)23)6-18(4,17(24)25-5)30-15(13)19/h11-15H,6-7H2,1-5H3
InChIKeySSRPUCNWXATALE-UHFFFAOYSA-N
MW428.39 g/mol
LogP-0.32
Rot. Bonds6

About methyl 2-acetyloxy-2-(1,2-diacetyloxyethyl)-8-methyl-4-oxo-5,9-dioxatricyclo[4.3.1.03,10]decane-8-carboxylate

methyl 2-acetyloxy-2-(1,2-diacetyloxyethyl)-8-methyl-4-oxo-5,9-dioxatricyclo[4.3.1.03,10]decane-8-carboxylate (PubChem CID 91305139) has the molecular formula C19H24O11 and a molecular weight of 428.39 g/mol. Its IUPAC name is methyl 2-acetyloxy-2-(1,2-diacetyloxyethyl)-8-methyl-4-oxo-5,9-dioxatricyclo[4.3.1.03,10]decane-8-carboxylate.

Molecular Properties

Compound Namemethyl 2-acetyloxy-2-(1,2-diacetyloxyethyl)-8-methyl-4-oxo-5,9-dioxatricyclo[4.3.1.03,10]decane-8-carboxylate
PubChem CID91305139
Molecular FormulaC19H24O11
Molecular Weight428.39 g/mol
Exact Mass428.13
IUPAC Namemethyl 2-acetyloxy-2-(1,2-diacetyloxyethyl)-8-methyl-4-oxo-5,9-dioxatricyclo[4.3.1.03,10]decane-8-carboxylate
SMILESCOC(=O)C1(C)CC2OC(=O)C3C2C(O1)C3(OC(C)=O)C(COC(C)=O)OC(C)=O
InChIInChI=1S/C19H24O11/c1-8(20)26-7-12(27-9(2)21)19(29-10(3)22)14-13-11(28-16(14)23)6-18(4,17(24)25-5)30-15(13)19/h11-15H,6-7H2,1-5H3
InChIKeySSRPUCNWXATALE-UHFFFAOYSA-N
XLogP-0.32
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.39
LogP ≤ 5-0.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2S,4R,8R,10S,11R,12R)-8,10-diacetyloxy-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-12-yl]methyl acetate
CID 162987776
methyl (2S,4S,5R)-5-acetyloxy-2-[(1R)-1-methoxyethyl]-4,5-dimethyl-6-oxooxane-2-carboxylate
CID 163023815
trimethyl (3S,3aR,7aS)-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1,1,3-tricarboxylate
CID 102529609
ethyl (3aR,4R,6S,7aR)-6-acetyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate
CID 134845414
Methyl 5-acetyloxy-2-(1-methoxyethyl)-4,5-dimethyl-6-oxooxane-2-carboxylate
CID 163023814
2H-Furo[3,2-b]pyran-2-one, hexahydro-3,3,7-trihydroxy-3a-methoxy-5,6,7-trimethyl-, (3aalpha,5beta,6beta,7alpha,7aalpha)-
CID 593108
CID 57693334
CID 57693334
methyl (2R,4S,5R)-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxybutyl]-2,5-dimethyloxane-2-carboxylate
CID 58153188
[(1R,2R)-1-[(3aR,7aR)-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-4-yl]-1-acetyloxybutan-2-yl] acetate
CID 58153190
methyl (3aR,6S,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-6-methyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate
CID 58153192
methyl (2S,4S,5R)-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxybutyl]-2,5-dimethyloxane-2-carboxylate
CID 58153198
methyl (3aR,6R,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-6-methyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate
CID 58153216

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyloxy-2-(1,2-diacetyloxyethyl)-8-methyl-4-oxo-5,9-dioxatricyclo[4.3.1.03,10]decane-8-carboxylate?
The IUPAC name of methyl 2-acetyloxy-2-(1,2-diacetyloxyethyl)-8-methyl-4-oxo-5,9-dioxatricyclo[4.3.1.03,10]decane-8-carboxylate (CID 91305139) is methyl 2-acetyloxy-2-(1,2-diacetyloxyethyl)-8-methyl-4-oxo-5,9-dioxatricyclo[4.3.1.03,10]decane-8-carboxylate.
What is the SMILES notation for methyl 2-acetyloxy-2-(1,2-diacetyloxyethyl)-8-methyl-4-oxo-5,9-dioxatricyclo[4.3.1.03,10]decane-8-carboxylate?
The canonical SMILES for methyl 2-acetyloxy-2-(1,2-diacetyloxyethyl)-8-methyl-4-oxo-5,9-dioxatricyclo[4.3.1.03,10]decane-8-carboxylate is COC(=O)C1(C)CC2OC(=O)C3C2C(O1)C3(OC(C)=O)C(COC(C)=O)OC(C)=O.
What is the InChIKey of methyl 2-acetyloxy-2-(1,2-diacetyloxyethyl)-8-methyl-4-oxo-5,9-dioxatricyclo[4.3.1.03,10]decane-8-carboxylate?
The InChIKey is SSRPUCNWXATALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O11/c1-8(20)26-7-12(27-9(2)21)19(29-10(3)22)14-13-11(28-16(14)23)6-18(4,17(24)25-5)30-15(13)19/h11-15H,6-7H2,1-5H3.
What are the key properties of methyl 2-acetyloxy-2-(1,2-diacetyloxyethyl)-8-methyl-4-oxo-5,9-dioxatricyclo[4.3.1.03,10]decane-8-carboxylate?
methyl 2-acetyloxy-2-(1,2-diacetyloxyethyl)-8-methyl-4-oxo-5,9-dioxatricyclo[4.3.1.03,10]decane-8-carboxylate has a molecular weight of 428.39 g/mol, XLogP of -0.32, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyloxy-2-(1,2-diacetyloxyethyl)-8-methyl-4-oxo-5,9-dioxatricyclo[4.3.1.03,10]decane-8-carboxylate is sourced from PubChem (CID 91305139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).