[(1S,2S,4R,8R,9S,10Z,12R)-12-hydroxy-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

C27H36N2O4 — CID 15515759

IUPAC[(1S,2S,4R,8R,9S,10Z,12R)-12-hydroxy-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
SMILESCC1=CC[C@H](C(C)C)[C@H]2/C=C(/C)[C@@]3(O)C=C[C@](C)(O3)[C@@H](OC(=O)/C=C/c3cn(C)cn3)C[C@@H]12
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/h7-8,10-13,15-17,21-24,31H,9,14H2,1-6H3/b10-8+,19-13-/t21-,22+,23-,24+,26+,27-/m1/s1
InChIKeyNQSCDPXIHHPPLC-MDNOMFLVSA-N
MW452.60 g/mol
LogP4.58
Rot. Bonds4

About [(1S,2S,4R,8R,9S,10Z,12R)-12-hydroxy-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-hydroxy-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 15515759) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is [(1S,2S,4R,8R,9S,10Z,12R)-12-hydroxy-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-hydroxy-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 CID15515759
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC Name[(1S,2S,4R,8R,9S,10Z,12R)-12-hydroxy-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
SMILESCC1=CC[C@H](C(C)C)[C@H]2/C=C(/C)[C@@]3(O)C=C[C@](C)(O3)[C@@H](OC(=O)/C=C/c3cn(C)cn3)C[C@@H]12
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/h7-8,10-13,15-17,21-24,31H,9,14H2,1-6H3/b10-8+,19-13-/t21-,22+,23-,24+,26+,27-/m1/s1
InChIKeyNQSCDPXIHHPPLC-MDNOMFLVSA-N
XLogP4.58
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 ≤ 54.58
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,4R,8R,9S,10Z,12R)-12-hydroxy-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-hydroxy-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-hydroxy-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 15515759) is [(1S,2S,4R,8R,9S,10Z,12R)-12-hydroxy-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-hydroxy-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-hydroxy-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 CC1=CC[C@H](C(C)C)[C@H]2/C=C(/C)[C@@]3(O)C=C[C@](C)(O3)[C@@H](OC(=O)/C=C/c3cn(C)cn3)C[C@@H]12.
What is the InChIKey of [(1S,2S,4R,8R,9S,10Z,12R)-12-hydroxy-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 NQSCDPXIHHPPLC-MDNOMFLVSA-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/h7-8,10-13,15-17,21-24,31H,9,14H2,1-6H3/b10-8+,19-13-/t21-,22+,23-,24+,26+,27-/m1/s1.
What are the key properties of [(1S,2S,4R,8R,9S,10Z,12R)-12-hydroxy-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-hydroxy-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 452.60 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 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-hydroxy-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 15515759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).