methyl (1R,4S,5S,6R,9R,13S)-5,9,13-trimethyl-6-[(E)-2-methylbut-2-enoyl]oxytetracyclo[11.2.1.01,10.04,9]hexadeca-10,14-diene-5-carboxylate

C26H36O4 — CID 162901356

IUPACmethyl (1R,4S,5S,6R,9R,13S)-5,9,13-trimethyl-6-[(E)-2-methylbut-2-enoyl]oxytetracyclo[11.2.1.01,10.04,9]hexadeca-10,14-diene-5-carboxylate
SMILESC/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(C)C3=CC[C@]4(C)C=C[C@@]3(CC[C@@H]2[C@]1(C)C(=O)OC)C4
InChIInChI=1S/C26H36O4/c1-7-17(2)21(27)30-20-10-12-24(4)18(25(20,5)22(28)29-6)9-13-26-15-14-23(3,16-26)11-8-19(24)26/h7-8,14-15,18,20H,9-13,16H2,1-6H3/b17-7+/t18-,20+,23+,24+,25-,26-/m0/s1
InChIKeyPJWZGQUXXYMDML-DZSYESBCSA-N
MW412.57 g/mol
LogP5.54
Rot. Bonds3

About methyl (1R,4S,5S,6R,9R,13S)-5,9,13-trimethyl-6-[(E)-2-methylbut-2-enoyl]oxytetracyclo[11.2.1.01,10.04,9]hexadeca-10,14-diene-5-carboxylate

methyl (1R,4S,5S,6R,9R,13S)-5,9,13-trimethyl-6-[(E)-2-methylbut-2-enoyl]oxytetracyclo[11.2.1.01,10.04,9]hexadeca-10,14-diene-5-carboxylate (PubChem CID 162901356) has the molecular formula C26H36O4 and a molecular weight of 412.57 g/mol. Its IUPAC name is methyl (1R,4S,5S,6R,9R,13S)-5,9,13-trimethyl-6-[(E)-2-methylbut-2-enoyl]oxytetracyclo[11.2.1.01,10.04,9]hexadeca-10,14-diene-5-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S,5S,6R,9R,13S)-5,9,13-trimethyl-6-[(E)-2-methylbut-2-enoyl]oxytetracyclo[11.2.1.01,10.04,9]hexadeca-10,14-diene-5-carboxylate
PubChem CID162901356
Molecular FormulaC26H36O4
Molecular Weight412.57 g/mol
Exact Mass412.26
IUPAC Namemethyl (1R,4S,5S,6R,9R,13S)-5,9,13-trimethyl-6-[(E)-2-methylbut-2-enoyl]oxytetracyclo[11.2.1.01,10.04,9]hexadeca-10,14-diene-5-carboxylate
SMILESC/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(C)C3=CC[C@]4(C)C=C[C@@]3(CC[C@@H]2[C@]1(C)C(=O)OC)C4
InChIInChI=1S/C26H36O4/c1-7-17(2)21(27)30-20-10-12-24(4)18(25(20,5)22(28)29-6)9-13-26-15-14-23(3,16-26)11-8-19(24)26/h7-8,14-15,18,20H,9-13,16H2,1-6H3/b17-7+/t18-,20+,23+,24+,25-,26-/m0/s1
InChIKeyPJWZGQUXXYMDML-DZSYESBCSA-N
XLogP5.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1R,4S,5S,6R,9R,13S)-5,9,13-trimethyl-6-[(E)-2-methylbut-2-enoyl]oxytetracyclo[11.2.1.01,10.04,9]hexadeca-10,14-diene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S,5S,6R,9R,13S)-5,9,13-trimethyl-6-[(E)-2-methylbut-2-enoyl]oxytetracyclo[11.2.1.01,10.04,9]hexadeca-10,14-diene-5-carboxylate?
The IUPAC name of methyl (1R,4S,5S,6R,9R,13S)-5,9,13-trimethyl-6-[(E)-2-methylbut-2-enoyl]oxytetracyclo[11.2.1.01,10.04,9]hexadeca-10,14-diene-5-carboxylate (CID 162901356) is methyl (1R,4S,5S,6R,9R,13S)-5,9,13-trimethyl-6-[(E)-2-methylbut-2-enoyl]oxytetracyclo[11.2.1.01,10.04,9]hexadeca-10,14-diene-5-carboxylate.
What is the SMILES notation for methyl (1R,4S,5S,6R,9R,13S)-5,9,13-trimethyl-6-[(E)-2-methylbut-2-enoyl]oxytetracyclo[11.2.1.01,10.04,9]hexadeca-10,14-diene-5-carboxylate?
The canonical SMILES for methyl (1R,4S,5S,6R,9R,13S)-5,9,13-trimethyl-6-[(E)-2-methylbut-2-enoyl]oxytetracyclo[11.2.1.01,10.04,9]hexadeca-10,14-diene-5-carboxylate is C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(C)C3=CC[C@]4(C)C=C[C@@]3(CC[C@@H]2[C@]1(C)C(=O)OC)C4.
What is the InChIKey of methyl (1R,4S,5S,6R,9R,13S)-5,9,13-trimethyl-6-[(E)-2-methylbut-2-enoyl]oxytetracyclo[11.2.1.01,10.04,9]hexadeca-10,14-diene-5-carboxylate?
The InChIKey is PJWZGQUXXYMDML-DZSYESBCSA-N. The full InChI is InChI=1S/C26H36O4/c1-7-17(2)21(27)30-20-10-12-24(4)18(25(20,5)22(28)29-6)9-13-26-15-14-23(3,16-26)11-8-19(24)26/h7-8,14-15,18,20H,9-13,16H2,1-6H3/b17-7+/t18-,20+,23+,24+,25-,26-/m0/s1.
What are the key properties of methyl (1R,4S,5S,6R,9R,13S)-5,9,13-trimethyl-6-[(E)-2-methylbut-2-enoyl]oxytetracyclo[11.2.1.01,10.04,9]hexadeca-10,14-diene-5-carboxylate?
methyl (1R,4S,5S,6R,9R,13S)-5,9,13-trimethyl-6-[(E)-2-methylbut-2-enoyl]oxytetracyclo[11.2.1.01,10.04,9]hexadeca-10,14-diene-5-carboxylate has a molecular weight of 412.57 g/mol, XLogP of 5.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S,5S,6R,9R,13S)-5,9,13-trimethyl-6-[(E)-2-methylbut-2-enoyl]oxytetracyclo[11.2.1.01,10.04,9]hexadeca-10,14-diene-5-carboxylate is sourced from PubChem (CID 162901356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).