methyl (1R,2E,4S,5R,9R,11S,12S)-1-hydroxy-8,12-dimethyl-11-[3-(1-methylimidazol-4-yl)prop-2-enoyloxy]-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate

C28H36N2O6 — CID 637254

IUPACmethyl (1R,2E,4S,5R,9R,11S,12S)-1-hydroxy-8,12-dimethyl-11-[3-(1-methylimidazol-4-yl)prop-2-enoyloxy]-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate
SMILESCOC(=O)/C1=C/[C@@H]2[C@@H](C(C)C)CC=C(C)[C@@H]2C[C@H](OC(=O)C=Cc2cn(C)cn2)[C@]2(C)C=C[C@@]1(O)O2
InChIInChI=1S/C28H36N2O6/c1-17(2)20-9-7-18(3)21-14-24(35-25(31)10-8-19-15-30(5)16-29-19)27(4)11-12-28(33,36-27)23(13-22(20)21)26(32)34-6/h7-8,10-13,15-17,20-22,24,33H,9,14H2,1-6H3/b10-8?,23-13-/t20-,21+,22-,24+,27+,28-/m1/s1
InChIKeyVHZOZCRALQEBDG-RUZFLETESA-N
MW496.60 g/mol
LogP3.74
Rot. Bonds5

About methyl (1R,2E,4S,5R,9R,11S,12S)-1-hydroxy-8,12-dimethyl-11-[3-(1-methylimidazol-4-yl)prop-2-enoyloxy]-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate

methyl (1R,2E,4S,5R,9R,11S,12S)-1-hydroxy-8,12-dimethyl-11-[3-(1-methylimidazol-4-yl)prop-2-enoyloxy]-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate (PubChem CID 637254) has the molecular formula C28H36N2O6 and a molecular weight of 496.60 g/mol. Its IUPAC name is methyl (1R,2E,4S,5R,9R,11S,12S)-1-hydroxy-8,12-dimethyl-11-[3-(1-methylimidazol-4-yl)prop-2-enoyloxy]-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2E,4S,5R,9R,11S,12S)-1-hydroxy-8,12-dimethyl-11-[3-(1-methylimidazol-4-yl)prop-2-enoyloxy]-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate
PubChem CID637254
Molecular FormulaC28H36N2O6
Molecular Weight496.60 g/mol
Exact Mass496.26
IUPAC Namemethyl (1R,2E,4S,5R,9R,11S,12S)-1-hydroxy-8,12-dimethyl-11-[3-(1-methylimidazol-4-yl)prop-2-enoyloxy]-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate
SMILESCOC(=O)/C1=C/[C@@H]2[C@@H](C(C)C)CC=C(C)[C@@H]2C[C@H](OC(=O)C=Cc2cn(C)cn2)[C@]2(C)C=C[C@@]1(O)O2
InChIInChI=1S/C28H36N2O6/c1-17(2)20-9-7-18(3)21-14-24(35-25(31)10-8-19-15-30(5)16-29-19)27(4)11-12-28(33,36-27)23(13-22(20)21)26(32)34-6/h7-8,10-13,15-17,20-22,24,33H,9,14H2,1-6H3/b10-8?,23-13-/t20-,21+,22-,24+,27+,28-/m1/s1
InChIKeyVHZOZCRALQEBDG-RUZFLETESA-N
XLogP3.74
TPSA99.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (1R,2E,4S,5R,9R,11S,12S)-1-hydroxy-8,12-dimethyl-11-[3-(1-methylimidazol-4-yl)prop-2-enoyloxy]-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2E,4S,5R,9R,11S,12S)-1-hydroxy-8,12-dimethyl-11-[3-(1-methylimidazol-4-yl)prop-2-enoyloxy]-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate?
The IUPAC name of methyl (1R,2E,4S,5R,9R,11S,12S)-1-hydroxy-8,12-dimethyl-11-[3-(1-methylimidazol-4-yl)prop-2-enoyloxy]-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate (CID 637254) is methyl (1R,2E,4S,5R,9R,11S,12S)-1-hydroxy-8,12-dimethyl-11-[3-(1-methylimidazol-4-yl)prop-2-enoyloxy]-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate.
What is the SMILES notation for methyl (1R,2E,4S,5R,9R,11S,12S)-1-hydroxy-8,12-dimethyl-11-[3-(1-methylimidazol-4-yl)prop-2-enoyloxy]-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate?
The canonical SMILES for methyl (1R,2E,4S,5R,9R,11S,12S)-1-hydroxy-8,12-dimethyl-11-[3-(1-methylimidazol-4-yl)prop-2-enoyloxy]-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate is COC(=O)/C1=C/[C@@H]2[C@@H](C(C)C)CC=C(C)[C@@H]2C[C@H](OC(=O)C=Cc2cn(C)cn2)[C@]2(C)C=C[C@@]1(O)O2.
What is the InChIKey of methyl (1R,2E,4S,5R,9R,11S,12S)-1-hydroxy-8,12-dimethyl-11-[3-(1-methylimidazol-4-yl)prop-2-enoyloxy]-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate?
The InChIKey is VHZOZCRALQEBDG-RUZFLETESA-N. The full InChI is InChI=1S/C28H36N2O6/c1-17(2)20-9-7-18(3)21-14-24(35-25(31)10-8-19-15-30(5)16-29-19)27(4)11-12-28(33,36-27)23(13-22(20)21)26(32)34-6/h7-8,10-13,15-17,20-22,24,33H,9,14H2,1-6H3/b10-8?,23-13-/t20-,21+,22-,24+,27+,28-/m1/s1.
What are the key properties of methyl (1R,2E,4S,5R,9R,11S,12S)-1-hydroxy-8,12-dimethyl-11-[3-(1-methylimidazol-4-yl)prop-2-enoyloxy]-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate?
methyl (1R,2E,4S,5R,9R,11S,12S)-1-hydroxy-8,12-dimethyl-11-[3-(1-methylimidazol-4-yl)prop-2-enoyloxy]-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate has a molecular weight of 496.60 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2E,4S,5R,9R,11S,12S)-1-hydroxy-8,12-dimethyl-11-[3-(1-methylimidazol-4-yl)prop-2-enoyloxy]-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate is sourced from PubChem (CID 637254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).