[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

C31H42O9 — CID 162957432

IUPAC[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
SMILESCCC(C)=CC(=O)OC1C=C2C(OC(C)=O)OC(OC(C)=O)C3C(OC(=O)C=C(C)CC)CC4C(C)(C)C1CC234
InChIInChI=1S/C31H42O9/c1-9-16(3)11-25(34)38-22-13-20-28(36-18(5)32)40-29(37-19(6)33)27-23(39-26(35)12-17(4)10-2)14-24-30(7,8)21(22)15-31(20,24)27/h11-13,21-24,27-29H,9-10,14-15H2,1-8H3
InChIKeyOVMVACYNGQJGSF-UHFFFAOYSA-N
MW558.67 g/mol
LogP4.94
Rot. Bonds8

About [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

[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 (PubChem CID 162957432) has the molecular formula C31H42O9 and a molecular weight of 558.67 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID162957432
Molecular FormulaC31H42O9
Molecular Weight558.67 g/mol
Exact Mass558.28
IUPAC Name[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
SMILESCCC(C)=CC(=O)OC1C=C2C(OC(C)=O)OC(OC(C)=O)C3C(OC(=O)C=C(C)CC)CC4C(C)(C)C1CC234
InChIInChI=1S/C31H42O9/c1-9-16(3)11-25(34)38-22-13-20-28(36-18(5)32)40-29(37-19(6)33)27-23(39-26(35)12-17(4)10-2)14-24-30(7,8)21(22)15-31(20,24)27/h11-13,21-24,27-29H,9-10,14-15H2,1-8H3
InChIKeyOVMVACYNGQJGSF-UHFFFAOYSA-N
XLogP4.94
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.67
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

(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
[(1S,3R,5R,6aS,7S,8S,9S)-1-acetyloxy-9-butoxy-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-3-yl] acetate
CID 10346026
[2,2,4-trimethyl-6-[(1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl)oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] (E)-3-methylpent-2-enoate
CID 59954560
[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
[(4S,4aR,5S,7S,8aR)-7-acetyloxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] (E)-3-methylpent-2-enoate
CID 163185398
[(1R,4S,4aR,8aR)-4-hydroxy-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl] (E)-3-methylpent-2-enoate
CID 163185401
[(1S,2S,4R,7E,10R,11R)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (E)-3-methylpent-2-enoate
CID 163049960
methyl (Z)-3-methylpent-2-enoate
CID 12524083
(4,9a-dihydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-6-yl) 3-methylpent-2-enoate
CID 163043544
[(1S,2R,3R,5R,7R)-3,8,8-trimethyl-4-oxatricyclo[5.1.0.03,5]octan-2-yl] acetate
CID 23268321
(2,3-diethyloxiran-2-yl) 3-methylpent-2-enoate
CID 174648994
[(1R,3S,5S,6aR,7S,8S,10R,10aR)-1,3,10-triacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate
CID 44584136

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCC(C)=CC(=O)OC1C=C2C(OC(C)=O)OC(OC(C)=O)C3C(OC(=O)C=C(C)CC)CC4C(C)(C)C1CC234.
What is the InChIKey of [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?
The InChIKey is OVMVACYNGQJGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42O9/c1-9-16(3)11-25(34)38-22-13-20-28(36-18(5)32)40-29(37-19(6)33)27-23(39-26(35)12-17(4)10-2)14-24-30(7,8)21(22)15-31(20,24)27/h11-13,21-24,27-29H,9-10,14-15H2,1-8H3.
What are the key properties of [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?
[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 has a molecular weight of 558.67 g/mol, XLogP of 4.94, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 162957432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).