methyl (1R,4S,6R,9S)-13-acetyl-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-diene-5-carboxylate

C17H18O5 — CID 10685751

IUPACmethyl (1R,4S,6R,9S)-13-acetyl-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-diene-5-carboxylate
SMILESCOC(=O)C12[C@@H]3C=C[C@@]4(CCC[C@]5(C=C[C@H]1O5)C24C(C)=O)O3
InChIInChI=1S/C17H18O5/c1-10(18)17-14-6-3-7-15(17)9-5-12(22-15)16(17,13(19)20-2)11(21-14)4-8-14/h4-5,8-9,11-12H,3,6-7H2,1-2H3/t11-,12+,14+,15-,16?,17?
InChIKeyTYFHFXIHLJJNKI-MGQLETNWSA-N
MW302.33 g/mol
LogP1.32
Rot. Bonds2

About methyl (1R,4S,6R,9S)-13-acetyl-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-diene-5-carboxylate

methyl (1R,4S,6R,9S)-13-acetyl-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-diene-5-carboxylate (PubChem CID 10685751) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is methyl (1R,4S,6R,9S)-13-acetyl-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-diene-5-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S,6R,9S)-13-acetyl-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-diene-5-carboxylate
PubChem CID10685751
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Namemethyl (1R,4S,6R,9S)-13-acetyl-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-diene-5-carboxylate
SMILESCOC(=O)C12[C@@H]3C=C[C@@]4(CCC[C@]5(C=C[C@H]1O5)C24C(C)=O)O3
InChIInChI=1S/C17H18O5/c1-10(18)17-14-6-3-7-15(17)9-5-12(22-15)16(17,13(19)20-2)11(21-14)4-8-14/h4-5,8-9,11-12H,3,6-7H2,1-2H3/t11-,12+,14+,15-,16?,17?
InChIKeyTYFHFXIHLJJNKI-MGQLETNWSA-N
XLogP1.32
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1R,4S,6R,9S)-13-acetyl-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-diene-5-carboxylate with MolForge

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Related Compounds

dimethyl (1R,4S,6R,9S)-11,14,15-trioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-diene-5,13-dicarboxylate
CID 10567685
dimethyl (1R,3R,6R,8R)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene-2,7-dicarboxylate
CID 98156668
dimethyl (1R,4S,7S,10R)-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-8,9-dicarboxylate
CID 98158983
dimethyl (1S,4S,7R,10R)-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-8,9-dicarboxylate
CID 10869421
dimethyl 4,4-diacetylcyclohexane-1,1-dicarboxylate
CID 71078652
[(1R,5S,8R,9S)-9-methyl-11-oxo-10,14-dioxatetracyclo[7.2.2.15,8.01,5]tetradeca-6,12-dien-12-yl] 2,2-dimethylpropanoate
CID 102247239
methyl 4-oxo-3,11-dioxatricyclo[6.2.1.01,6]undec-9-ene-6-carboxylate
CID 131998909
methyl (1R,6S,8R)-4-oxo-3,11-dioxatricyclo[6.2.1.01,6]undec-9-ene-6-carboxylate
CID 131998929
methyl 4-carbamoyl-1,4-dimethylcyclohex-2-ene-1-carboxylate
CID 156572790
methyl 2-cyclopentyloxirane-2-carboxylate
CID 91618657
dimethyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecane-2,7-dicarboxylate
CID 3519401
methyl 1-(3-oxo-4H-1,4-benzoxazin-2-yl)cyclobutane-1-carboxylate
CID 116990928

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S,6R,9S)-13-acetyl-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-diene-5-carboxylate?
The IUPAC name of methyl (1R,4S,6R,9S)-13-acetyl-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-diene-5-carboxylate (CID 10685751) is methyl (1R,4S,6R,9S)-13-acetyl-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-diene-5-carboxylate.
What is the SMILES notation for methyl (1R,4S,6R,9S)-13-acetyl-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-diene-5-carboxylate?
The canonical SMILES for methyl (1R,4S,6R,9S)-13-acetyl-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-diene-5-carboxylate is COC(=O)C12[C@@H]3C=C[C@@]4(CCC[C@]5(C=C[C@H]1O5)C24C(C)=O)O3.
What is the InChIKey of methyl (1R,4S,6R,9S)-13-acetyl-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-diene-5-carboxylate?
The InChIKey is TYFHFXIHLJJNKI-MGQLETNWSA-N. The full InChI is InChI=1S/C17H18O5/c1-10(18)17-14-6-3-7-15(17)9-5-12(22-15)16(17,13(19)20-2)11(21-14)4-8-14/h4-5,8-9,11-12H,3,6-7H2,1-2H3/t11-,12+,14+,15-,16?,17?.
What are the key properties of methyl (1R,4S,6R,9S)-13-acetyl-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-diene-5-carboxylate?
methyl (1R,4S,6R,9S)-13-acetyl-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-diene-5-carboxylate has a molecular weight of 302.33 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S,6R,9S)-13-acetyl-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-diene-5-carboxylate is sourced from PubChem (CID 10685751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).