trimethyl (1S,4R,5R,9R,10R,12R,13R,14R)-5,9-dimethyl-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-5,13,14-tricarboxylate

C27H40O6 — CID 122190711

IUPACtrimethyl (1S,4R,5R,9R,10R,12R,13R,14R)-5,9-dimethyl-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-5,13,14-tricarboxylate
SMILESCOC(=O)[C@H]1[C@@H](C(=O)OC)[C@@]23C=C(C(C)C)[C@@H]1C[C@@H]2[C@@]1(C)CCC[C@@](C)(C(=O)OC)[C@@H]1CC3
InChIInChI=1S/C27H40O6/c1-15(2)17-14-27-12-9-18-25(3,10-8-11-26(18,4)24(30)33-7)19(27)13-16(17)20(22(28)31-5)21(27)23(29)32-6/h14-16,18-21H,8-13H2,1-7H3/t16-,18+,19+,20+,21-,25-,26+,27-/m0/s1
InChIKeyJPLRBUFIJJAJFM-BPNMLAGBSA-N
MW460.61 g/mol
LogP4.56
Rot. Bonds4

About trimethyl (1S,4R,5R,9R,10R,12R,13R,14R)-5,9-dimethyl-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-5,13,14-tricarboxylate

trimethyl (1S,4R,5R,9R,10R,12R,13R,14R)-5,9-dimethyl-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-5,13,14-tricarboxylate (PubChem CID 122190711) has the molecular formula C27H40O6 and a molecular weight of 460.61 g/mol. Its IUPAC name is trimethyl (1S,4R,5R,9R,10R,12R,13R,14R)-5,9-dimethyl-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-5,13,14-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (1S,4R,5R,9R,10R,12R,13R,14R)-5,9-dimethyl-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-5,13,14-tricarboxylate
PubChem CID122190711
Molecular FormulaC27H40O6
Molecular Weight460.61 g/mol
Exact Mass460.28
IUPAC Nametrimethyl (1S,4R,5R,9R,10R,12R,13R,14R)-5,9-dimethyl-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-5,13,14-tricarboxylate
SMILESCOC(=O)[C@H]1[C@@H](C(=O)OC)[C@@]23C=C(C(C)C)[C@@H]1C[C@@H]2[C@@]1(C)CCC[C@@](C)(C(=O)OC)[C@@H]1CC3
InChIInChI=1S/C27H40O6/c1-15(2)17-14-27-12-9-18-25(3,10-8-11-26(18,4)24(30)33-7)19(27)13-16(17)20(22(28)31-5)21(27)23(29)32-6/h14-16,18-21H,8-13H2,1-7H3/t16-,18+,19+,20+,21-,25-,26+,27-/m0/s1
InChIKeyJPLRBUFIJJAJFM-BPNMLAGBSA-N
XLogP4.56
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.61
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze trimethyl (1S,4R,5R,9R,10R,12R,13R,14R)-5,9-dimethyl-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-5,13,14-tricarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of trimethyl (1S,4R,5R,9R,10R,12R,13R,14R)-5,9-dimethyl-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-5,13,14-tricarboxylate?
The IUPAC name of trimethyl (1S,4R,5R,9R,10R,12R,13R,14R)-5,9-dimethyl-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-5,13,14-tricarboxylate (CID 122190711) is trimethyl (1S,4R,5R,9R,10R,12R,13R,14R)-5,9-dimethyl-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-5,13,14-tricarboxylate.
What is the SMILES notation for trimethyl (1S,4R,5R,9R,10R,12R,13R,14R)-5,9-dimethyl-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-5,13,14-tricarboxylate?
The canonical SMILES for trimethyl (1S,4R,5R,9R,10R,12R,13R,14R)-5,9-dimethyl-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-5,13,14-tricarboxylate is COC(=O)[C@H]1[C@@H](C(=O)OC)[C@@]23C=C(C(C)C)[C@@H]1C[C@@H]2[C@@]1(C)CCC[C@@](C)(C(=O)OC)[C@@H]1CC3.
What is the InChIKey of trimethyl (1S,4R,5R,9R,10R,12R,13R,14R)-5,9-dimethyl-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-5,13,14-tricarboxylate?
The InChIKey is JPLRBUFIJJAJFM-BPNMLAGBSA-N. The full InChI is InChI=1S/C27H40O6/c1-15(2)17-14-27-12-9-18-25(3,10-8-11-26(18,4)24(30)33-7)19(27)13-16(17)20(22(28)31-5)21(27)23(29)32-6/h14-16,18-21H,8-13H2,1-7H3/t16-,18+,19+,20+,21-,25-,26+,27-/m0/s1.
What are the key properties of trimethyl (1S,4R,5R,9R,10R,12R,13R,14R)-5,9-dimethyl-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-5,13,14-tricarboxylate?
trimethyl (1S,4R,5R,9R,10R,12R,13R,14R)-5,9-dimethyl-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-5,13,14-tricarboxylate has a molecular weight of 460.61 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (1S,4R,5R,9R,10R,12R,13R,14R)-5,9-dimethyl-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-5,13,14-tricarboxylate is sourced from PubChem (CID 122190711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).