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

C15H18O5 — CID 101384764

IUPACmethyl (1S,4S,8R,12S)-1-methoxy-4-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carboxylate
SMILESCOC(=O)[C@@]12C=CC(=O)[C@@]3(OC)OC[C@@](C)(C=CC1)[C@H]32
InChIInChI=1S/C15H18O5/c1-13-6-4-7-14(12(17)18-2)8-5-10(16)15(19-3,11(13)14)20-9-13/h4-6,8,11H,7,9H2,1-3H3/t11-,13+,14+,15+/m0/s1
InChIKeyPQEGKLKROCBHQE-ZGKBOVNRSA-N
MW278.30 g/mol
LogP1.24
Rot. Bonds2

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

methyl (1S,4S,8R,12S)-1-methoxy-4-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carboxylate (PubChem CID 101384764) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is methyl (1S,4S,8R,12S)-1-methoxy-4-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4S,8R,12S)-1-methoxy-4-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carboxylate
PubChem CID101384764
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Namemethyl (1S,4S,8R,12S)-1-methoxy-4-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carboxylate
SMILESCOC(=O)[C@@]12C=CC(=O)[C@@]3(OC)OC[C@@](C)(C=CC1)[C@H]32
InChIInChI=1S/C15H18O5/c1-13-6-4-7-14(12(17)18-2)8-5-10(16)15(19-3,11(13)14)20-9-13/h4-6,8,11H,7,9H2,1-3H3/t11-,13+,14+,15+/m0/s1
InChIKeyPQEGKLKROCBHQE-ZGKBOVNRSA-N
XLogP1.24
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 ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

(1R,4R,8R,12R)-1-methoxy-8-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one
CID 10489101
methyl (4aS,8aR)-8,8-dimethoxy-3-methyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate
CID 11471504
ethyl (1R,4R,7S,8R,12R)-1-methoxy-8-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-7-carboxylate
CID 11572881
(1R,4R,8S,12S)-1-methoxy-9-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one
CID 11629918
7-O-ethyl 8-O-methyl (1R,4R,7S,8S,12R)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-7,8-dicarboxylate
CID 11645718
(1R,4R,8R,12S)-1-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one
CID 11672908
methyl (4aS,8aR)-8,8-dimethoxy-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate
CID 101348300
S-methyl (1R,4R,8S,12R)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carbothioate
CID 10684153
methyl (1R,4R,8S,12R)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carboxylate
CID 10849186
(1R,4R,8S,12R)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one
CID 10881743
methyl (1R,4R,7S,8R,12R)-1-methoxy-7-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carboxylate
CID 11065763
methyl (1S,5R,12R,13S,14S)-1-methoxy-2-oxo-13-prop-2-enyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,7-diene-5-carboxylate
CID 11121480

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4S,8R,12S)-1-methoxy-4-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carboxylate?
The IUPAC name of methyl (1S,4S,8R,12S)-1-methoxy-4-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carboxylate (CID 101384764) is methyl (1S,4S,8R,12S)-1-methoxy-4-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carboxylate.
What is the SMILES notation for methyl (1S,4S,8R,12S)-1-methoxy-4-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carboxylate?
The canonical SMILES for methyl (1S,4S,8R,12S)-1-methoxy-4-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carboxylate is COC(=O)[C@@]12C=CC(=O)[C@@]3(OC)OC[C@@](C)(C=CC1)[C@H]32.
What is the InChIKey of methyl (1S,4S,8R,12S)-1-methoxy-4-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carboxylate?
The InChIKey is PQEGKLKROCBHQE-ZGKBOVNRSA-N. The full InChI is InChI=1S/C15H18O5/c1-13-6-4-7-14(12(17)18-2)8-5-10(16)15(19-3,11(13)14)20-9-13/h4-6,8,11H,7,9H2,1-3H3/t11-,13+,14+,15+/m0/s1.
What are the key properties of methyl (1S,4S,8R,12S)-1-methoxy-4-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carboxylate?
methyl (1S,4S,8R,12S)-1-methoxy-4-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carboxylate has a molecular weight of 278.30 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4S,8R,12S)-1-methoxy-4-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carboxylate is sourced from PubChem (CID 101384764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).