[5-acetyloxy-2,6,10,10-tetramethyl-7-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] 2-methylbutanoate

C31H42O7 — CID 162842545

IUPAC[5-acetyloxy-2,6,10,10-tetramethyl-7-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CC(C)C23CC(CC(OC(=O)C=Cc4ccccc4)C2(C)C1OC(C)=O)C(C)(C)O3
InChIInChI=1S/C31H42O7/c1-8-19(2)28(34)36-24-16-20(3)31-18-23(29(5,6)38-31)17-25(30(31,7)27(24)35-21(4)32)37-26(33)15-14-22-12-10-9-11-13-22/h9-15,19-20,23-25,27H,8,16-18H2,1-7H3
InChIKeyNVFCLOIFOWKEPZ-UHFFFAOYSA-N
MW526.67 g/mol
LogP5.50
Rot. Bonds7

About [5-acetyloxy-2,6,10,10-tetramethyl-7-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] 2-methylbutanoate

[5-acetyloxy-2,6,10,10-tetramethyl-7-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] 2-methylbutanoate (PubChem CID 162842545) has the molecular formula C31H42O7 and a molecular weight of 526.67 g/mol. Its IUPAC name is [5-acetyloxy-2,6,10,10-tetramethyl-7-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[5-acetyloxy-2,6,10,10-tetramethyl-7-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] 2-methylbutanoate
PubChem CID162842545
Molecular FormulaC31H42O7
Molecular Weight526.67 g/mol
Exact Mass526.29
IUPAC Name[5-acetyloxy-2,6,10,10-tetramethyl-7-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CC(C)C23CC(CC(OC(=O)C=Cc4ccccc4)C2(C)C1OC(C)=O)C(C)(C)O3
InChIInChI=1S/C31H42O7/c1-8-19(2)28(34)36-24-16-20(3)31-18-23(29(5,6)38-31)17-25(30(31,7)27(24)35-21(4)32)37-26(33)15-14-22-12-10-9-11-13-22/h9-15,19-20,23-25,27H,8,16-18H2,1-7H3
InChIKeyNVFCLOIFOWKEPZ-UHFFFAOYSA-N
XLogP5.50
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.67
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [5-acetyloxy-2,6,10,10-tetramethyl-7-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] 2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-acetyloxy-2,6,10,10-tetramethyl-7-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] 2-methylbutanoate?
The IUPAC name of [5-acetyloxy-2,6,10,10-tetramethyl-7-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] 2-methylbutanoate (CID 162842545) is [5-acetyloxy-2,6,10,10-tetramethyl-7-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] 2-methylbutanoate.
What is the SMILES notation for [5-acetyloxy-2,6,10,10-tetramethyl-7-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] 2-methylbutanoate?
The canonical SMILES for [5-acetyloxy-2,6,10,10-tetramethyl-7-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] 2-methylbutanoate is CCC(C)C(=O)OC1CC(C)C23CC(CC(OC(=O)C=Cc4ccccc4)C2(C)C1OC(C)=O)C(C)(C)O3.
What is the InChIKey of [5-acetyloxy-2,6,10,10-tetramethyl-7-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] 2-methylbutanoate?
The InChIKey is NVFCLOIFOWKEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42O7/c1-8-19(2)28(34)36-24-16-20(3)31-18-23(29(5,6)38-31)17-25(30(31,7)27(24)35-21(4)32)37-26(33)15-14-22-12-10-9-11-13-22/h9-15,19-20,23-25,27H,8,16-18H2,1-7H3.
What are the key properties of [5-acetyloxy-2,6,10,10-tetramethyl-7-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] 2-methylbutanoate?
[5-acetyloxy-2,6,10,10-tetramethyl-7-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] 2-methylbutanoate has a molecular weight of 526.67 g/mol, XLogP of 5.50, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetyloxy-2,6,10,10-tetramethyl-7-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] 2-methylbutanoate is sourced from PubChem (CID 162842545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).