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

C38H48N2O6 — CID 10532032

IUPAC4-phenylbutyl (1R,2E,4S,5R,9R,11S,12S)-1-methoxy-8,12-dimethyl-11-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]oxy-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate
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(=O)OCCCCc1ccccc1
InChIInChI=1S/C38H48N2O6/c1-26(2)30-17-15-27(3)31-23-34(45-35(41)18-16-29-24-40(5)25-39-29)37(4)19-20-38(43-6,46-37)33(22-32(30)31)36(42)44-21-11-10-14-28-12-8-7-9-13-28/h7-9,12-13,15-16,18-20,22,24-26,30-32,34H,10-11,14,17,21,23H2,1-6H3/b18-16+,33-22-/t30-,31+,32-,34+,37+,38-/m1/s1
InChIKeyCJLJKETULIPRHA-VZQGPGQTSA-N
MW628.81 g/mol
LogP6.78
Rot. Bonds11

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

4-phenylbutyl (1R,2E,4S,5R,9R,11S,12S)-1-methoxy-8,12-dimethyl-11-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]oxy-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate (PubChem CID 10532032) has the molecular formula C38H48N2O6 and a molecular weight of 628.81 g/mol. Its IUPAC name is 4-phenylbutyl (1R,2E,4S,5R,9R,11S,12S)-1-methoxy-8,12-dimethyl-11-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]oxy-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate.

Molecular Properties

Compound Name4-phenylbutyl (1R,2E,4S,5R,9R,11S,12S)-1-methoxy-8,12-dimethyl-11-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]oxy-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate
PubChem CID10532032
Molecular FormulaC38H48N2O6
Molecular Weight628.81 g/mol
Exact Mass628.35
IUPAC Name4-phenylbutyl (1R,2E,4S,5R,9R,11S,12S)-1-methoxy-8,12-dimethyl-11-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]oxy-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate
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(=O)OCCCCc1ccccc1
InChIInChI=1S/C38H48N2O6/c1-26(2)30-17-15-27(3)31-23-34(45-35(41)18-16-29-24-40(5)25-39-29)37(4)19-20-38(43-6,46-37)33(22-32(30)31)36(42)44-21-11-10-14-28-12-8-7-9-13-28/h7-9,12-13,15-16,18-20,22,24-26,30-32,34H,10-11,14,17,21,23H2,1-6H3/b18-16+,33-22-/t30-,31+,32-,34+,37+,38-/m1/s1
InChIKeyCJLJKETULIPRHA-VZQGPGQTSA-N
XLogP6.78
TPSA88.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.81
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-phenylbutyl (1R,2E,4S,5R,9R,11S,12S)-1-methoxy-8,12-dimethyl-11-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]oxy-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 4-phenylbutyl (1R,2E,4S,5R,9R,11S,12S)-1-methoxy-8,12-dimethyl-11-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]oxy-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate?
The IUPAC name of 4-phenylbutyl (1R,2E,4S,5R,9R,11S,12S)-1-methoxy-8,12-dimethyl-11-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]oxy-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate (CID 10532032) is 4-phenylbutyl (1R,2E,4S,5R,9R,11S,12S)-1-methoxy-8,12-dimethyl-11-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]oxy-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate.
What is the SMILES notation for 4-phenylbutyl (1R,2E,4S,5R,9R,11S,12S)-1-methoxy-8,12-dimethyl-11-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]oxy-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate?
The canonical SMILES for 4-phenylbutyl (1R,2E,4S,5R,9R,11S,12S)-1-methoxy-8,12-dimethyl-11-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]oxy-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate 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(=O)OCCCCc1ccccc1.
What is the InChIKey of 4-phenylbutyl (1R,2E,4S,5R,9R,11S,12S)-1-methoxy-8,12-dimethyl-11-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]oxy-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate?
The InChIKey is CJLJKETULIPRHA-VZQGPGQTSA-N. The full InChI is InChI=1S/C38H48N2O6/c1-26(2)30-17-15-27(3)31-23-34(45-35(41)18-16-29-24-40(5)25-39-29)37(4)19-20-38(43-6,46-37)33(22-32(30)31)36(42)44-21-11-10-14-28-12-8-7-9-13-28/h7-9,12-13,15-16,18-20,22,24-26,30-32,34H,10-11,14,17,21,23H2,1-6H3/b18-16+,33-22-/t30-,31+,32-,34+,37+,38-/m1/s1.
What are the key properties of 4-phenylbutyl (1R,2E,4S,5R,9R,11S,12S)-1-methoxy-8,12-dimethyl-11-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]oxy-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate?
4-phenylbutyl (1R,2E,4S,5R,9R,11S,12S)-1-methoxy-8,12-dimethyl-11-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]oxy-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate has a molecular weight of 628.81 g/mol, XLogP of 6.78, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylbutyl (1R,2E,4S,5R,9R,11S,12S)-1-methoxy-8,12-dimethyl-11-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]oxy-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate is sourced from PubChem (CID 10532032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).