methyl (1R,2S,7R,8S)-4,6,6-trimethoxy-5-oxotricyclo[6.2.1.02,7]undeca-3,9-diene-2-carboxylate

C16H20O6 — CID 100915075

IUPACmethyl (1R,2S,7R,8S)-4,6,6-trimethoxy-5-oxotricyclo[6.2.1.02,7]undeca-3,9-diene-2-carboxylate
SMILESCOC(=O)[C@@]12C=C(OC)C(=O)C(OC)(OC)[C@@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C16H20O6/c1-19-11-8-15(14(18)20-2)10-6-5-9(7-10)12(15)16(21-3,22-4)13(11)17/h5-6,8-10,12H,7H2,1-4H3/t9-,10+,12-,15-/m1/s1
InChIKeyKNRCFQQEKLRLCH-KVQFHVITSA-N
MW308.33 g/mol
LogP1.07
Rot. Bonds4

About methyl (1R,2S,7R,8S)-4,6,6-trimethoxy-5-oxotricyclo[6.2.1.02,7]undeca-3,9-diene-2-carboxylate

methyl (1R,2S,7R,8S)-4,6,6-trimethoxy-5-oxotricyclo[6.2.1.02,7]undeca-3,9-diene-2-carboxylate (PubChem CID 100915075) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is methyl (1R,2S,7R,8S)-4,6,6-trimethoxy-5-oxotricyclo[6.2.1.02,7]undeca-3,9-diene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,7R,8S)-4,6,6-trimethoxy-5-oxotricyclo[6.2.1.02,7]undeca-3,9-diene-2-carboxylate
PubChem CID100915075
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Namemethyl (1R,2S,7R,8S)-4,6,6-trimethoxy-5-oxotricyclo[6.2.1.02,7]undeca-3,9-diene-2-carboxylate
SMILESCOC(=O)[C@@]12C=C(OC)C(=O)C(OC)(OC)[C@@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C16H20O6/c1-19-11-8-15(14(18)20-2)10-6-5-9(7-10)12(15)16(21-3,22-4)13(11)17/h5-6,8-10,12H,7H2,1-4H3/t9-,10+,12-,15-/m1/s1
InChIKeyKNRCFQQEKLRLCH-KVQFHVITSA-N
XLogP1.07
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1R,2S,7R,8S)-4,6,6-trimethoxy-5-oxotricyclo[6.2.1.02,7]undeca-3,9-diene-2-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

methyl (4aS,8aR)-6,8,8-trimethoxy-3-methyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate
CID 11197654
methyl (4aS,8aR)-6,8,8-trimethoxy-2,3-dimethyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate
CID 101348306
methyl (4S,4aS,8aR)-6,8,8-trimethoxy-4-methyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate
CID 101941042
4,5-Dimethoxy-2-methyl-7-prop-2-enyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 86718797
methyl (1R,2R,7R,8S)-6,6-dimethoxy-5-oxotricyclo[6.2.1.02,7]undeca-3,9-diene-2-carboxylate
CID 100915074
(1S,2R,7S,8R)-3,3-dimethoxy-7-methyltricyclo[6.2.1.02,7]undeca-5,9-dien-4-one
CID 100915077
methyl (4aR,8aS)-6,8,8-trimethoxy-2,3-dimethyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate
CID 101348307
methyl (4aS,8aR)-6,8,8-trimethoxy-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate
CID 101348314
methyl (4aR,8aS)-6,8,8-trimethoxy-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate
CID 101348315
methyl (1R,2S,3S,7R,8S)-3-methyl-6-oxotricyclo[6.2.1.02,7]undeca-4,9-diene-3-carboxylate
CID 101369730
methyl (1S,2R,3S,7S,8R)-3-methyl-6-oxotricyclo[6.2.1.02,7]undeca-4,9-diene-3-carboxylate
CID 101738180
methyl (1S,2R,3R,7S,8R)-3-methyl-6-oxotricyclo[6.2.1.02,7]undeca-4,9-diene-3-carboxylate
CID 101738181

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,7R,8S)-4,6,6-trimethoxy-5-oxotricyclo[6.2.1.02,7]undeca-3,9-diene-2-carboxylate?
The IUPAC name of methyl (1R,2S,7R,8S)-4,6,6-trimethoxy-5-oxotricyclo[6.2.1.02,7]undeca-3,9-diene-2-carboxylate (CID 100915075) is methyl (1R,2S,7R,8S)-4,6,6-trimethoxy-5-oxotricyclo[6.2.1.02,7]undeca-3,9-diene-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,7R,8S)-4,6,6-trimethoxy-5-oxotricyclo[6.2.1.02,7]undeca-3,9-diene-2-carboxylate?
The canonical SMILES for methyl (1R,2S,7R,8S)-4,6,6-trimethoxy-5-oxotricyclo[6.2.1.02,7]undeca-3,9-diene-2-carboxylate is COC(=O)[C@@]12C=C(OC)C(=O)C(OC)(OC)[C@@H]1[C@@H]1C=C[C@H]2C1.
What is the InChIKey of methyl (1R,2S,7R,8S)-4,6,6-trimethoxy-5-oxotricyclo[6.2.1.02,7]undeca-3,9-diene-2-carboxylate?
The InChIKey is KNRCFQQEKLRLCH-KVQFHVITSA-N. The full InChI is InChI=1S/C16H20O6/c1-19-11-8-15(14(18)20-2)10-6-5-9(7-10)12(15)16(21-3,22-4)13(11)17/h5-6,8-10,12H,7H2,1-4H3/t9-,10+,12-,15-/m1/s1.
What are the key properties of methyl (1R,2S,7R,8S)-4,6,6-trimethoxy-5-oxotricyclo[6.2.1.02,7]undeca-3,9-diene-2-carboxylate?
methyl (1R,2S,7R,8S)-4,6,6-trimethoxy-5-oxotricyclo[6.2.1.02,7]undeca-3,9-diene-2-carboxylate has a molecular weight of 308.33 g/mol, XLogP of 1.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,7R,8S)-4,6,6-trimethoxy-5-oxotricyclo[6.2.1.02,7]undeca-3,9-diene-2-carboxylate is sourced from PubChem (CID 100915075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).