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

C14H16O5 — CID 11558007

IUPACmethyl (1R,4R,8S,12S)-1-methoxy-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=CC[C@H]1[C@@H]32
InChIInChI=1S/C14H16O5/c1-17-13(16)10-6-11(15)14(18-2)12-8(7-19-14)4-3-5-9(10)12/h3-4,6,8-9,12H,5,7H2,1-2H3/t8-,9+,12+,14-/m0/s1
InChIKeyLQVPBZKXCOJRSS-HFGIQWQSSA-N
MW264.28 g/mol
LogP0.85
Rot. Bonds2

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

methyl (1R,4R,8S,12S)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-9-carboxylate (PubChem CID 11558007) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is methyl (1R,4R,8S,12S)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-9-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4R,8S,12S)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-9-carboxylate
PubChem CID11558007
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Namemethyl (1R,4R,8S,12S)-1-methoxy-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=CC[C@H]1[C@@H]32
InChIInChI=1S/C14H16O5/c1-17-13(16)10-6-11(15)14(18-2)12-8(7-19-14)4-3-5-9(10)12/h3-4,6,8-9,12H,5,7H2,1-2H3/t8-,9+,12+,14-/m0/s1
InChIKeyLQVPBZKXCOJRSS-HFGIQWQSSA-N
XLogP0.85
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Penicipyrone
CID 44474405
(2R,4S,4aR,8aR)-4,7-dimethyl-3'-methylidenespiro[4,4a,5,8a-tetrahydro-3H-chromene-2,5'-oxolane]-2',8-dione
CID 146315705
(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
CID 171343713
[(1S,5Z,9S,10S,11S,12S,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
CID 162910052
[(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
CID 162910053
[(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
CID 162910054
(2R,4S,4aR,8aR)-3',4,7-trimethylspiro[4,4a,5,8a-tetrahydro-3H-chromene-2,5'-furan]-2',8-dione
CID 138965416
(3R,6R,7R)-3,12-dimethyl-6-[(E)-prop-1-enyl]-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-10-one
CID 102189203
methyl (4aR,8aS)-4,4-dimethoxy-7-methyl-3-oxo-4a,5,8,8a-tetrahydronaphthalene-1-carboxylate
CID 11150188
methyl (4aR,8aS)-4,4-dimethoxy-6-methyl-3-oxo-4a,5,8,8a-tetrahydronaphthalene-1-carboxylate
CID 11265967
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
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

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4R,8S,12S)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-9-carboxylate?
The IUPAC name of methyl (1R,4R,8S,12S)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-9-carboxylate (CID 11558007) is methyl (1R,4R,8S,12S)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-9-carboxylate.
What is the SMILES notation for methyl (1R,4R,8S,12S)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-9-carboxylate?
The canonical SMILES for methyl (1R,4R,8S,12S)-1-methoxy-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=CC[C@H]1[C@@H]32.
What is the InChIKey of methyl (1R,4R,8S,12S)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-9-carboxylate?
The InChIKey is LQVPBZKXCOJRSS-HFGIQWQSSA-N. The full InChI is InChI=1S/C14H16O5/c1-17-13(16)10-6-11(15)14(18-2)12-8(7-19-14)4-3-5-9(10)12/h3-4,6,8-9,12H,5,7H2,1-2H3/t8-,9+,12+,14-/m0/s1.
What are the key properties of methyl (1R,4R,8S,12S)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-9-carboxylate?
methyl (1R,4R,8S,12S)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-9-carboxylate has a molecular weight of 264.28 g/mol, XLogP of 0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4R,8S,12S)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-9-carboxylate is sourced from PubChem (CID 11558007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).