methyl 3-[3-[(1S,5S,7S,9R)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoate

C25H29NO7 — CID 54584997

IUPACmethyl 3-[3-[(1S,5S,7S,9R)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoate
SMILESCOC(=O)c1ccc(O)c(NC(=O)CCC2(C)C(=O)C=C[C@]34CC5C[C@H](O[C@]5(C)C3)C24)c1O
InChIInChI=1S/C25H29NO7/c1-23(8-7-18(29)26-19-15(27)5-4-14(20(19)30)22(31)32-3)17(28)6-9-25-11-13-10-16(21(23)25)33-24(13,2)12-25/h4-6,9,13,16,21,27,30H,7-8,10-12H2,1-3H3,(H,26,29)/t13?,16-,21?,23?,24+,25-/m0/s1
InChIKeyBLKSEVPCJYYCLH-AKPCLDOKSA-N
MW455.51 g/mol
LogP3.32
Rot. Bonds5

About methyl 3-[3-[(1S,5S,7S,9R)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoate

methyl 3-[3-[(1S,5S,7S,9R)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoate (PubChem CID 54584997) has the molecular formula C25H29NO7 and a molecular weight of 455.51 g/mol. Its IUPAC name is methyl 3-[3-[(1S,5S,7S,9R)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-[3-[(1S,5S,7S,9R)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoate
PubChem CID54584997
Molecular FormulaC25H29NO7
Molecular Weight455.51 g/mol
Exact Mass455.19
IUPAC Namemethyl 3-[3-[(1S,5S,7S,9R)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoate
SMILESCOC(=O)c1ccc(O)c(NC(=O)CCC2(C)C(=O)C=C[C@]34CC5C[C@H](O[C@]5(C)C3)C24)c1O
InChIInChI=1S/C25H29NO7/c1-23(8-7-18(29)26-19-15(27)5-4-14(20(19)30)22(31)32-3)17(28)6-9-25-11-13-10-16(21(23)25)33-24(13,2)12-25/h4-6,9,13,16,21,27,30H,7-8,10-12H2,1-3H3,(H,26,29)/t13?,16-,21?,23?,24+,25-/m0/s1
InChIKeyBLKSEVPCJYYCLH-AKPCLDOKSA-N
XLogP3.32
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[3-[(1S,5S,7S,9R)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(1S,5S,7S,9R)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoate?
The IUPAC name of methyl 3-[3-[(1S,5S,7S,9R)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoate (CID 54584997) is methyl 3-[3-[(1S,5S,7S,9R)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoate.
What is the SMILES notation for methyl 3-[3-[(1S,5S,7S,9R)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoate?
The canonical SMILES for methyl 3-[3-[(1S,5S,7S,9R)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoate is COC(=O)c1ccc(O)c(NC(=O)CCC2(C)C(=O)C=C[C@]34CC5C[C@H](O[C@]5(C)C3)C24)c1O.
What is the InChIKey of methyl 3-[3-[(1S,5S,7S,9R)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoate?
The InChIKey is BLKSEVPCJYYCLH-AKPCLDOKSA-N. The full InChI is InChI=1S/C25H29NO7/c1-23(8-7-18(29)26-19-15(27)5-4-14(20(19)30)22(31)32-3)17(28)6-9-25-11-13-10-16(21(23)25)33-24(13,2)12-25/h4-6,9,13,16,21,27,30H,7-8,10-12H2,1-3H3,(H,26,29)/t13?,16-,21?,23?,24+,25-/m0/s1.
What are the key properties of methyl 3-[3-[(1S,5S,7S,9R)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoate?
methyl 3-[3-[(1S,5S,7S,9R)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoate has a molecular weight of 455.51 g/mol, XLogP of 3.32, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(1S,5S,7S,9R)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoate is sourced from PubChem (CID 54584997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).