(5,7-diacetyloxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-2-yl) 3-methylbut-2-enoate

C24H32O7 — CID 162845780

IUPAC(5,7-diacetyloxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-2-yl) 3-methylbut-2-enoate
SMILESCC(=O)OC1OC(OC(C)=O)C2CCC3C(C)(C)C4CC23C1=CC4OC(=O)C=C(C)C
InChIInChI=1S/C24H32O7/c1-12(2)9-20(27)30-18-10-16-22(29-14(4)26)31-21(28-13(3)25)15-7-8-19-23(5,6)17(18)11-24(15,16)19/h9-10,15,17-19,21-22H,7-8,11H2,1-6H3
InChIKeyJQLIAXTXXMKSKB-UHFFFAOYSA-N
MW432.51 g/mol
LogP3.67
Rot. Bonds4

About (5,7-diacetyloxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-2-yl) 3-methylbut-2-enoate

(5,7-diacetyloxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-2-yl) 3-methylbut-2-enoate (PubChem CID 162845780) has the molecular formula C24H32O7 and a molecular weight of 432.51 g/mol. Its IUPAC name is (5,7-diacetyloxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-2-yl) 3-methylbut-2-enoate.

Molecular Properties

Compound Name(5,7-diacetyloxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-2-yl) 3-methylbut-2-enoate
PubChem CID162845780
Molecular FormulaC24H32O7
Molecular Weight432.51 g/mol
Exact Mass432.21
IUPAC Name(5,7-diacetyloxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-2-yl) 3-methylbut-2-enoate
SMILESCC(=O)OC1OC(OC(C)=O)C2CCC3C(C)(C)C4CC23C1=CC4OC(=O)C=C(C)C
InChIInChI=1S/C24H32O7/c1-12(2)9-20(27)30-18-10-16-22(29-14(4)26)31-21(28-13(3)25)15-7-8-19-23(5,6)17(18)11-24(15,16)19/h9-10,15,17-19,21-22H,7-8,11H2,1-6H3
InChIKeyJQLIAXTXXMKSKB-UHFFFAOYSA-N
XLogP3.67
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.67
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'}

Analyze (5,7-diacetyloxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-2-yl) 3-methylbut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5,7-diacetyloxy-14,14-dimethyl-2-(3-methylpent-2-enoyloxy)-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-9-yl] 3-methylpent-2-enoate
CID 162957432
[2-(3-methylbut-2-enoyloxy)cyclopentyl] 3-methylbut-2-enoate
CID 24960116
[(1R,2S,6S,7S,8R,9R)-8-hydroxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] 3-methylbut-2-enoate
CID 154793140
[(1S,2S,3R,4R,5R,7R,8R,11S,14R,15Z,17S)-14-hydroxy-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-15-en-4-yl] acetate
CID 163014415
[(2S,5S)-2,3,5,6-tetraacetyloxyoxan-4-yl] acetate
CID 134940268
ethyl (2S,3R,4S)-2,3,4-triacetyloxy-3,4-dihydro-2H-pyran-6-carboxylate
CID 56652453
[(1R,3R,5S,6aS,7R,8R,10S)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] acetate
CID 102061584
[(1S)-3-[2-(2,7-dioxo-1a,7a-dihydronaphtho[2,3-b]oxiren-4-yl)ethyl]-2,2-dimethyl-4-methylidenecyclohexyl] 3-methylbut-2-enoate
CID 15958471
[(7R)-5,6,7-triacetyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate
CID 45050308
[(3S)-3,5,5-trimethyloxolan-2-yl] acetate
CID 100974772
[1,3,5-triacetyloxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] 3-phenylprop-2-enoate
CID 72732498
[(3aS,4R,6R,6aS)-2,2-dimethyl-6-[(4R)-2-sulfanylidene-1,3-oxazolidin-4-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate
CID 11278087

Frequently Asked Questions

What is the IUPAC name of (5,7-diacetyloxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-2-yl) 3-methylbut-2-enoate?
The IUPAC name of (5,7-diacetyloxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-2-yl) 3-methylbut-2-enoate (CID 162845780) is (5,7-diacetyloxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-2-yl) 3-methylbut-2-enoate.
What is the SMILES notation for (5,7-diacetyloxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-2-yl) 3-methylbut-2-enoate?
The canonical SMILES for (5,7-diacetyloxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-2-yl) 3-methylbut-2-enoate is CC(=O)OC1OC(OC(C)=O)C2CCC3C(C)(C)C4CC23C1=CC4OC(=O)C=C(C)C.
What is the InChIKey of (5,7-diacetyloxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-2-yl) 3-methylbut-2-enoate?
The InChIKey is JQLIAXTXXMKSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O7/c1-12(2)9-20(27)30-18-10-16-22(29-14(4)26)31-21(28-13(3)25)15-7-8-19-23(5,6)17(18)11-24(15,16)19/h9-10,15,17-19,21-22H,7-8,11H2,1-6H3.
What are the key properties of (5,7-diacetyloxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-2-yl) 3-methylbut-2-enoate?
(5,7-diacetyloxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-2-yl) 3-methylbut-2-enoate has a molecular weight of 432.51 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5,7-diacetyloxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-2-yl) 3-methylbut-2-enoate is sourced from PubChem (CID 162845780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).