[(1S,2S,4S,5S,8R,9S,10Z,12R)-12-hydroxy-1,5,11-trimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-6,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate

C27H36N2O4 — CID 163105745

IUPAC[(1S,2S,4S,5S,8R,9S,10Z,12R)-12-hydroxy-1,5,11-trimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-6,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate
SMILESC/C1=C/[C@H]2[C@@H](C[C@H](OC(=O)/C=C/c3cn(C)cn3)[C@]3(C)C=C[C@@]1(O)O3)[C@@H](C)C=C[C@H]2C(C)C
InChIInChI=1S/C27H36N2O4/c1-17(2)21-9-7-18(3)22-14-24(32-25(30)10-8-20-15-29(6)16-28-20)26(5)11-12-27(31,33-26)19(4)13-23(21)22/h7-13,15-18,21-24,31H,14H2,1-6H3/b10-8+,19-13-/t18-,21-,22-,23+,24-,26-,27+/m0/s1
InChIKeyQUVLKVWPCGMARN-XJFYWJQSSA-N
MW452.60 g/mol
LogP4.44
Rot. Bonds4

About [(1S,2S,4S,5S,8R,9S,10Z,12R)-12-hydroxy-1,5,11-trimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-6,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate

[(1S,2S,4S,5S,8R,9S,10Z,12R)-12-hydroxy-1,5,11-trimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-6,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate (PubChem CID 163105745) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is [(1S,2S,4S,5S,8R,9S,10Z,12R)-12-hydroxy-1,5,11-trimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-6,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[(1S,2S,4S,5S,8R,9S,10Z,12R)-12-hydroxy-1,5,11-trimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-6,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate
PubChem CID163105745
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC Name[(1S,2S,4S,5S,8R,9S,10Z,12R)-12-hydroxy-1,5,11-trimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-6,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate
SMILESC/C1=C/[C@H]2[C@@H](C[C@H](OC(=O)/C=C/c3cn(C)cn3)[C@]3(C)C=C[C@@]1(O)O3)[C@@H](C)C=C[C@H]2C(C)C
InChIInChI=1S/C27H36N2O4/c1-17(2)21-9-7-18(3)22-14-24(32-25(30)10-8-20-15-29(6)16-28-20)26(5)11-12-27(31,33-26)19(4)13-23(21)22/h7-13,15-18,21-24,31H,14H2,1-6H3/b10-8+,19-13-/t18-,21-,22-,23+,24-,26-,27+/m0/s1
InChIKeyQUVLKVWPCGMARN-XJFYWJQSSA-N
XLogP4.44
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 54.44
H-Bond Donors ≤ 51
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,4S,5S,8R,9S,10Z,12R)-12-hydroxy-1,5,11-trimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-6,10,13-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,4S,5S,8R,9S,10Z,12R)-12-hydroxy-1,5,11-trimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-6,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate?
The IUPAC name of [(1S,2S,4S,5S,8R,9S,10Z,12R)-12-hydroxy-1,5,11-trimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-6,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate (CID 163105745) is [(1S,2S,4S,5S,8R,9S,10Z,12R)-12-hydroxy-1,5,11-trimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-6,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate.
What is the SMILES notation for [(1S,2S,4S,5S,8R,9S,10Z,12R)-12-hydroxy-1,5,11-trimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-6,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate?
The canonical SMILES for [(1S,2S,4S,5S,8R,9S,10Z,12R)-12-hydroxy-1,5,11-trimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-6,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate is C/C1=C/[C@H]2[C@@H](C[C@H](OC(=O)/C=C/c3cn(C)cn3)[C@]3(C)C=C[C@@]1(O)O3)[C@@H](C)C=C[C@H]2C(C)C.
What is the InChIKey of [(1S,2S,4S,5S,8R,9S,10Z,12R)-12-hydroxy-1,5,11-trimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-6,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate?
The InChIKey is QUVLKVWPCGMARN-XJFYWJQSSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-17(2)21-9-7-18(3)22-14-24(32-25(30)10-8-20-15-29(6)16-28-20)26(5)11-12-27(31,33-26)19(4)13-23(21)22/h7-13,15-18,21-24,31H,14H2,1-6H3/b10-8+,19-13-/t18-,21-,22-,23+,24-,26-,27+/m0/s1.
What are the key properties of [(1S,2S,4S,5S,8R,9S,10Z,12R)-12-hydroxy-1,5,11-trimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-6,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate?
[(1S,2S,4S,5S,8R,9S,10Z,12R)-12-hydroxy-1,5,11-trimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-6,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate has a molecular weight of 452.60 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,5S,8R,9S,10Z,12R)-12-hydroxy-1,5,11-trimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-6,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate is sourced from PubChem (CID 163105745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).