[(1S,2S,4R,8R,9S,10Z,12R)-12-methoxy-1,5,11-trimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate

C28H38N2O4 — CID 10253991

IUPAC[(1S,2S,4R,8R,9S,10Z,12R)-12-methoxy-1,5,11-trimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate
SMILESCO[C@]12C=C[C@](C)(O1)[C@@H](OC(=O)/C=C/c1cn(C)cn1)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1/C=C\2C
InChIInChI=1S/C28H38N2O4/c1-18(2)22-10-8-19(3)23-15-25(33-26(31)11-9-21-16-30(6)17-29-21)27(5)12-13-28(32-7,34-27)20(4)14-24(22)23/h8-9,11-14,16-18,22-25H,10,15H2,1-7H3/b11-9+,20-14-/t22-,23+,24-,25+,27+,28-/m1/s1
InChIKeyZYPMSUOVHPJQDD-ALOGICOVSA-N
MW466.62 g/mol
LogP5.24
Rot. Bonds5

About [(1S,2S,4R,8R,9S,10Z,12R)-12-methoxy-1,5,11-trimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate

[(1S,2S,4R,8R,9S,10Z,12R)-12-methoxy-1,5,11-trimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate (PubChem CID 10253991) has the molecular formula C28H38N2O4 and a molecular weight of 466.62 g/mol. Its IUPAC name is [(1S,2S,4R,8R,9S,10Z,12R)-12-methoxy-1,5,11-trimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[(1S,2S,4R,8R,9S,10Z,12R)-12-methoxy-1,5,11-trimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate
PubChem CID10253991
Molecular FormulaC28H38N2O4
Molecular Weight466.62 g/mol
Exact Mass466.28
IUPAC Name[(1S,2S,4R,8R,9S,10Z,12R)-12-methoxy-1,5,11-trimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate
SMILESCO[C@]12C=C[C@](C)(O1)[C@@H](OC(=O)/C=C/c1cn(C)cn1)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1/C=C\2C
InChIInChI=1S/C28H38N2O4/c1-18(2)22-10-8-19(3)23-15-25(33-26(31)11-9-21-16-30(6)17-29-21)27(5)12-13-28(32-7,34-27)20(4)14-24(22)23/h8-9,11-14,16-18,22-25H,10,15H2,1-7H3/b11-9+,20-14-/t22-,23+,24-,25+,27+,28-/m1/s1
InChIKeyZYPMSUOVHPJQDD-ALOGICOVSA-N
XLogP5.24
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.62
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,2S,4R,8R,9S,10Z,12R)-12-methoxy-1,5,11-trimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,8R,9S,10Z,12R)-12-methoxy-1,5,11-trimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate?
The IUPAC name of [(1S,2S,4R,8R,9S,10Z,12R)-12-methoxy-1,5,11-trimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate (CID 10253991) is [(1S,2S,4R,8R,9S,10Z,12R)-12-methoxy-1,5,11-trimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate.
What is the SMILES notation for [(1S,2S,4R,8R,9S,10Z,12R)-12-methoxy-1,5,11-trimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate?
The canonical SMILES for [(1S,2S,4R,8R,9S,10Z,12R)-12-methoxy-1,5,11-trimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate is CO[C@]12C=C[C@](C)(O1)[C@@H](OC(=O)/C=C/c1cn(C)cn1)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1/C=C\2C.
What is the InChIKey of [(1S,2S,4R,8R,9S,10Z,12R)-12-methoxy-1,5,11-trimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate?
The InChIKey is ZYPMSUOVHPJQDD-ALOGICOVSA-N. The full InChI is InChI=1S/C28H38N2O4/c1-18(2)22-10-8-19(3)23-15-25(33-26(31)11-9-21-16-30(6)17-29-21)27(5)12-13-28(32-7,34-27)20(4)14-24(22)23/h8-9,11-14,16-18,22-25H,10,15H2,1-7H3/b11-9+,20-14-/t22-,23+,24-,25+,27+,28-/m1/s1.
What are the key properties of [(1S,2S,4R,8R,9S,10Z,12R)-12-methoxy-1,5,11-trimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate?
[(1S,2S,4R,8R,9S,10Z,12R)-12-methoxy-1,5,11-trimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate has a molecular weight of 466.62 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,8R,9S,10Z,12R)-12-methoxy-1,5,11-trimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate is sourced from PubChem (CID 10253991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).