[12-hydroxy-11-(hydroxymethyl)-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] 3-(1-methylimidazol-4-yl)prop-2-enoate

C27H36N2O5 — CID 85260679

IUPAC[12-hydroxy-11-(hydroxymethyl)-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] 3-(1-methylimidazol-4-yl)prop-2-enoate
SMILESCC1=CCC(C(C)C)C2C=C(CO)C3(O)C=CC(C)(O3)C(OC(=O)C=Cc3cn(C)cn3)CC12
InChIInChI=1S/C27H36N2O5/c1-17(2)21-8-6-18(3)22-13-24(33-25(31)9-7-20-14-29(5)16-28-20)26(4)10-11-27(32,34-26)19(15-30)12-23(21)22/h6-7,9-12,14,16-17,21-24,30,32H,8,13,15H2,1-5H3
InChIKeyMMOHACKIWUXFNF-UHFFFAOYSA-N
MW468.59 g/mol
LogP3.56
Rot. Bonds5

About [12-hydroxy-11-(hydroxymethyl)-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] 3-(1-methylimidazol-4-yl)prop-2-enoate

[12-hydroxy-11-(hydroxymethyl)-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] 3-(1-methylimidazol-4-yl)prop-2-enoate (PubChem CID 85260679) has the molecular formula C27H36N2O5 and a molecular weight of 468.59 g/mol. Its IUPAC name is [12-hydroxy-11-(hydroxymethyl)-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] 3-(1-methylimidazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[12-hydroxy-11-(hydroxymethyl)-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] 3-(1-methylimidazol-4-yl)prop-2-enoate
PubChem CID85260679
Molecular FormulaC27H36N2O5
Molecular Weight468.59 g/mol
Exact Mass468.26
IUPAC Name[12-hydroxy-11-(hydroxymethyl)-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] 3-(1-methylimidazol-4-yl)prop-2-enoate
SMILESCC1=CCC(C(C)C)C2C=C(CO)C3(O)C=CC(C)(O3)C(OC(=O)C=Cc3cn(C)cn3)CC12
InChIInChI=1S/C27H36N2O5/c1-17(2)21-8-6-18(3)22-13-24(33-25(31)9-7-20-14-29(5)16-28-20)26(4)10-11-27(32,34-26)19(15-30)12-23(21)22/h6-7,9-12,14,16-17,21-24,30,32H,8,13,15H2,1-5H3
InChIKeyMMOHACKIWUXFNF-UHFFFAOYSA-N
XLogP3.56
TPSA93.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [12-hydroxy-11-(hydroxymethyl)-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] 3-(1-methylimidazol-4-yl)prop-2-enoate?
The IUPAC name of [12-hydroxy-11-(hydroxymethyl)-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] 3-(1-methylimidazol-4-yl)prop-2-enoate (CID 85260679) is [12-hydroxy-11-(hydroxymethyl)-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] 3-(1-methylimidazol-4-yl)prop-2-enoate.
What is the SMILES notation for [12-hydroxy-11-(hydroxymethyl)-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] 3-(1-methylimidazol-4-yl)prop-2-enoate?
The canonical SMILES for [12-hydroxy-11-(hydroxymethyl)-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] 3-(1-methylimidazol-4-yl)prop-2-enoate is CC1=CCC(C(C)C)C2C=C(CO)C3(O)C=CC(C)(O3)C(OC(=O)C=Cc3cn(C)cn3)CC12.
What is the InChIKey of [12-hydroxy-11-(hydroxymethyl)-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] 3-(1-methylimidazol-4-yl)prop-2-enoate?
The InChIKey is MMOHACKIWUXFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O5/c1-17(2)21-8-6-18(3)22-13-24(33-25(31)9-7-20-14-29(5)16-28-20)26(4)10-11-27(32,34-26)19(15-30)12-23(21)22/h6-7,9-12,14,16-17,21-24,30,32H,8,13,15H2,1-5H3.
What are the key properties of [12-hydroxy-11-(hydroxymethyl)-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] 3-(1-methylimidazol-4-yl)prop-2-enoate?
[12-hydroxy-11-(hydroxymethyl)-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] 3-(1-methylimidazol-4-yl)prop-2-enoate has a molecular weight of 468.59 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [12-hydroxy-11-(hydroxymethyl)-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] 3-(1-methylimidazol-4-yl)prop-2-enoate is sourced from PubChem (CID 85260679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).