methyl (1S,2E,4R,5S,6R,9S,11R,12R)-6-acetyloxy-1-hydroxy-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

C30H38N2O8 — CID 163193372

IUPACmethyl (1S,2E,4R,5S,6R,9S,11R,12R)-6-acetyloxy-1-hydroxy-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
SMILESCOC(=O)/C1=C/[C@H]2[C@H](C(C)C)[C@@H](OC(C)=O)C=C(C)[C@H]2C[C@@H](OC(=O)/C=C/c2cn(C)cn2)[C@@]2(C)C=C[C@]1(O)O2
InChIInChI=1S/C30H38N2O8/c1-17(2)27-22-13-23(28(35)37-7)30(36)11-10-29(5,40-30)25(14-21(22)18(3)12-24(27)38-19(4)33)39-26(34)9-8-20-15-32(6)16-31-20/h8-13,15-17,21-22,24-25,27,36H,14H2,1-7H3/b9-8+,23-13-/t21-,22-,24+,25-,27+,29-,30+/m1/s1
InChIKeyDTXPJIMFCRPUBR-IGAMWKKYSA-N
MW554.64 g/mol
LogP3.28
Rot. Bonds6

About methyl (1S,2E,4R,5S,6R,9S,11R,12R)-6-acetyloxy-1-hydroxy-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

methyl (1S,2E,4R,5S,6R,9S,11R,12R)-6-acetyloxy-1-hydroxy-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 163193372) has the molecular formula C30H38N2O8 and a molecular weight of 554.64 g/mol. Its IUPAC name is methyl (1S,2E,4R,5S,6R,9S,11R,12R)-6-acetyloxy-1-hydroxy-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 Namemethyl (1S,2E,4R,5S,6R,9S,11R,12R)-6-acetyloxy-1-hydroxy-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 CID163193372
Molecular FormulaC30H38N2O8
Molecular Weight554.64 g/mol
Exact Mass554.26
IUPAC Namemethyl (1S,2E,4R,5S,6R,9S,11R,12R)-6-acetyloxy-1-hydroxy-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
SMILESCOC(=O)/C1=C/[C@H]2[C@H](C(C)C)[C@@H](OC(C)=O)C=C(C)[C@H]2C[C@@H](OC(=O)/C=C/c2cn(C)cn2)[C@@]2(C)C=C[C@]1(O)O2
InChIInChI=1S/C30H38N2O8/c1-17(2)27-22-13-23(28(35)37-7)30(36)11-10-29(5,40-30)25(14-21(22)18(3)12-24(27)38-19(4)33)39-26(34)9-8-20-15-32(6)16-31-20/h8-13,15-17,21-22,24-25,27,36H,14H2,1-7H3/b9-8+,23-13-/t21-,22-,24+,25-,27+,29-,30+/m1/s1
InChIKeyDTXPJIMFCRPUBR-IGAMWKKYSA-N
XLogP3.28
TPSA126.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.64
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (1S,2E,4R,5S,6R,9S,11R,12R)-6-acetyloxy-1-hydroxy-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 methyl (1S,2E,4R,5S,6R,9S,11R,12R)-6-acetyloxy-1-hydroxy-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 methyl (1S,2E,4R,5S,6R,9S,11R,12R)-6-acetyloxy-1-hydroxy-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 163193372) is methyl (1S,2E,4R,5S,6R,9S,11R,12R)-6-acetyloxy-1-hydroxy-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 methyl (1S,2E,4R,5S,6R,9S,11R,12R)-6-acetyloxy-1-hydroxy-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 methyl (1S,2E,4R,5S,6R,9S,11R,12R)-6-acetyloxy-1-hydroxy-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 COC(=O)/C1=C/[C@H]2[C@H](C(C)C)[C@@H](OC(C)=O)C=C(C)[C@H]2C[C@@H](OC(=O)/C=C/c2cn(C)cn2)[C@@]2(C)C=C[C@]1(O)O2.
What is the InChIKey of methyl (1S,2E,4R,5S,6R,9S,11R,12R)-6-acetyloxy-1-hydroxy-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 DTXPJIMFCRPUBR-IGAMWKKYSA-N. The full InChI is InChI=1S/C30H38N2O8/c1-17(2)27-22-13-23(28(35)37-7)30(36)11-10-29(5,40-30)25(14-21(22)18(3)12-24(27)38-19(4)33)39-26(34)9-8-20-15-32(6)16-31-20/h8-13,15-17,21-22,24-25,27,36H,14H2,1-7H3/b9-8+,23-13-/t21-,22-,24+,25-,27+,29-,30+/m1/s1.
What are the key properties of methyl (1S,2E,4R,5S,6R,9S,11R,12R)-6-acetyloxy-1-hydroxy-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?
methyl (1S,2E,4R,5S,6R,9S,11R,12R)-6-acetyloxy-1-hydroxy-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 554.64 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2E,4R,5S,6R,9S,11R,12R)-6-acetyloxy-1-hydroxy-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 163193372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).