ethyl (1R,4R,7S,8S,12R)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-7-carboxylate

C21H28O7 — CID 11509398

IUPACethyl (1R,4R,7S,8S,12R)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-7-carboxylate
SMILESCCOC(=O)[C@H]1C=C[C@H]2CO[C@@]3(OC)C(=O)C=C[C@]1(C1OCC(C)(C)CO1)[C@@H]23
InChIInChI=1S/C21H28O7/c1-5-25-17(23)14-7-6-13-10-28-21(24-4)15(22)8-9-20(14,16(13)21)18-26-11-19(2,3)12-27-18/h6-9,13-14,16,18H,5,10-12H2,1-4H3/t13-,14+,16+,20+,21-/m0/s1
InChIKeyKDFWJLPELRNAPK-JPBUZNBGSA-N
MW392.45 g/mol
LogP1.87
Rot. Bonds4

About ethyl (1R,4R,7S,8S,12R)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-7-carboxylate

ethyl (1R,4R,7S,8S,12R)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-7-carboxylate (PubChem CID 11509398) has the molecular formula C21H28O7 and a molecular weight of 392.45 g/mol. Its IUPAC name is ethyl (1R,4R,7S,8S,12R)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-7-carboxylate.

Molecular Properties

Compound Nameethyl (1R,4R,7S,8S,12R)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-7-carboxylate
PubChem CID11509398
Molecular FormulaC21H28O7
Molecular Weight392.45 g/mol
Exact Mass392.18
IUPAC Nameethyl (1R,4R,7S,8S,12R)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-7-carboxylate
SMILESCCOC(=O)[C@H]1C=C[C@H]2CO[C@@]3(OC)C(=O)C=C[C@]1(C1OCC(C)(C)CO1)[C@@H]23
InChIInChI=1S/C21H28O7/c1-5-25-17(23)14-7-6-13-10-28-21(24-4)15(22)8-9-20(14,16(13)21)18-26-11-19(2,3)12-27-18/h6-9,13-14,16,18H,5,10-12H2,1-4H3/t13-,14+,16+,20+,21-/m0/s1
InChIKeyKDFWJLPELRNAPK-JPBUZNBGSA-N
XLogP1.87
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (1R,4R,7S,8S,12R)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-7-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

(3S,3aS,6aS,10aR)-7,7-dimethyl-3-(oxan-2-yloxy)-1-oxo-3a,6,6a,8-tetrahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde
CID 71747582
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
(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 3-[(1S,5S,9S,10S)-5-methyl-2-oxo-15-oxatetracyclo[7.5.2.01,10.05,10]hexadeca-3,7,12-trien-14-yl]propanoate
CID 10958419
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
(1R,4R,8S,12R)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methoxy-4-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one
CID 11537322
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
methyl (1S,5R,12S,13R,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 11824124
methyl (1R,5S,12S,13R,14R)-1-methoxy-2-oxo-13-prop-2-enyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,7-diene-5-carboxylate
CID 71546382
(1S,2R,7R,8R)-7-(5,5-dimethyl-1,3-dioxan-2-yl)-3,3-dimethoxytricyclo[6.2.1.02,7]undeca-5,9-dien-4-one
CID 100915081

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,4R,7S,8S,12R)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-7-carboxylate?
The IUPAC name of ethyl (1R,4R,7S,8S,12R)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-7-carboxylate (CID 11509398) is ethyl (1R,4R,7S,8S,12R)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-7-carboxylate.
What is the SMILES notation for ethyl (1R,4R,7S,8S,12R)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-7-carboxylate?
The canonical SMILES for ethyl (1R,4R,7S,8S,12R)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-7-carboxylate is CCOC(=O)[C@H]1C=C[C@H]2CO[C@@]3(OC)C(=O)C=C[C@]1(C1OCC(C)(C)CO1)[C@@H]23.
What is the InChIKey of ethyl (1R,4R,7S,8S,12R)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-7-carboxylate?
The InChIKey is KDFWJLPELRNAPK-JPBUZNBGSA-N. The full InChI is InChI=1S/C21H28O7/c1-5-25-17(23)14-7-6-13-10-28-21(24-4)15(22)8-9-20(14,16(13)21)18-26-11-19(2,3)12-27-18/h6-9,13-14,16,18H,5,10-12H2,1-4H3/t13-,14+,16+,20+,21-/m0/s1.
What are the key properties of ethyl (1R,4R,7S,8S,12R)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-7-carboxylate?
ethyl (1R,4R,7S,8S,12R)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-7-carboxylate has a molecular weight of 392.45 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,4R,7S,8S,12R)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-7-carboxylate is sourced from PubChem (CID 11509398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).