methyl (1R,4R,7S,8S,12S)-1-methoxy-7-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-9-carboxylate

C15H18O5 — CID 11608838

IUPACmethyl (1R,4R,7S,8S,12S)-1-methoxy-7-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-9-carboxylate
SMILESCOC(=O)C1=CC(=O)[C@]2(OC)OC[C@@H]3C=C[C@H](C)[C@H]1[C@@H]32
InChIInChI=1S/C15H18O5/c1-8-4-5-9-7-20-15(19-3)11(16)6-10(14(17)18-2)12(8)13(9)15/h4-6,8-9,12-13H,7H2,1-3H3/t8-,9-,12+,13+,15-/m0/s1
InChIKeyYBHUTKNAYXUJNW-JJJPVPFUSA-N
MW278.30 g/mol
LogP1.10
Rot. Bonds2

About methyl (1R,4R,7S,8S,12S)-1-methoxy-7-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-9-carboxylate

methyl (1R,4R,7S,8S,12S)-1-methoxy-7-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-9-carboxylate (PubChem CID 11608838) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is methyl (1R,4R,7S,8S,12S)-1-methoxy-7-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-9-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4R,7S,8S,12S)-1-methoxy-7-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-9-carboxylate
PubChem CID11608838
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Namemethyl (1R,4R,7S,8S,12S)-1-methoxy-7-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-9-carboxylate
SMILESCOC(=O)C1=CC(=O)[C@]2(OC)OC[C@@H]3C=C[C@H](C)[C@H]1[C@@H]32
InChIInChI=1S/C15H18O5/c1-8-4-5-9-7-20-15(19-3)11(16)6-10(14(17)18-2)12(8)13(9)15/h4-6,8-9,12-13H,7H2,1-3H3/t8-,9-,12+,13+,15-/m0/s1
InChIKeyYBHUTKNAYXUJNW-JJJPVPFUSA-N
XLogP1.10
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1R,4R,7S,8S,12S)-1-methoxy-7-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-9-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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(1S,7S,8S,9R,12S)-9-hydroperoxy-10-methyl-7-prop-1-en-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-4,10-dien-3-one
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CID 162890537
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[(1S,5E,9S,10R,11R,12S,14S,16S)-6,14-dimethyl-2-methylidene-13-oxo-9-propan-2-yl-15,17-dioxatricyclo[8.7.0.011,16]heptadec-5-en-12-yl] (Z)-2-methylbut-2-enoate
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[(1R,5E,9R,10S,11R,12R,14R,16R)-6,14-dimethyl-2-methylidene-13-oxo-9-propan-2-yl-15,17-dioxatricyclo[8.7.0.011,16]heptadec-5-en-12-yl] (Z)-2-methylbut-2-enoate
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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4R,7S,8S,12S)-1-methoxy-7-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-9-carboxylate?
The IUPAC name of methyl (1R,4R,7S,8S,12S)-1-methoxy-7-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-9-carboxylate (CID 11608838) is methyl (1R,4R,7S,8S,12S)-1-methoxy-7-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-9-carboxylate.
What is the SMILES notation for methyl (1R,4R,7S,8S,12S)-1-methoxy-7-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-9-carboxylate?
The canonical SMILES for methyl (1R,4R,7S,8S,12S)-1-methoxy-7-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-9-carboxylate is COC(=O)C1=CC(=O)[C@]2(OC)OC[C@@H]3C=C[C@H](C)[C@H]1[C@@H]32.
What is the InChIKey of methyl (1R,4R,7S,8S,12S)-1-methoxy-7-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-9-carboxylate?
The InChIKey is YBHUTKNAYXUJNW-JJJPVPFUSA-N. The full InChI is InChI=1S/C15H18O5/c1-8-4-5-9-7-20-15(19-3)11(16)6-10(14(17)18-2)12(8)13(9)15/h4-6,8-9,12-13H,7H2,1-3H3/t8-,9-,12+,13+,15-/m0/s1.
What are the key properties of methyl (1R,4R,7S,8S,12S)-1-methoxy-7-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-9-carboxylate?
methyl (1R,4R,7S,8S,12S)-1-methoxy-7-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-9-carboxylate has a molecular weight of 278.30 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4R,7S,8S,12S)-1-methoxy-7-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-9-carboxylate is sourced from PubChem (CID 11608838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).