methyl (1R,5S,6S,8R)-10,10-dimethoxy-2-oxo-3-oxatricyclo[6.3.0.01,5]undecane-6-carboxylate

C14H20O6 — CID 10850600

IUPACmethyl (1R,5S,6S,8R)-10,10-dimethoxy-2-oxo-3-oxatricyclo[6.3.0.01,5]undecane-6-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]2CC(OC)(OC)C[C@@]23C(=O)OC[C@@H]13
InChIInChI=1S/C14H20O6/c1-17-11(15)9-4-8-5-13(18-2,19-3)7-14(8)10(9)6-20-12(14)16/h8-10H,4-7H2,1-3H3/t8-,9+,10+,14-/m1/s1
InChIKeyCOZPSZUHJJIQFP-MAGOMRGPSA-N
MW284.31 g/mol
LogP0.74
Rot. Bonds3

About methyl (1R,5S,6S,8R)-10,10-dimethoxy-2-oxo-3-oxatricyclo[6.3.0.01,5]undecane-6-carboxylate

methyl (1R,5S,6S,8R)-10,10-dimethoxy-2-oxo-3-oxatricyclo[6.3.0.01,5]undecane-6-carboxylate (PubChem CID 10850600) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is methyl (1R,5S,6S,8R)-10,10-dimethoxy-2-oxo-3-oxatricyclo[6.3.0.01,5]undecane-6-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S,6S,8R)-10,10-dimethoxy-2-oxo-3-oxatricyclo[6.3.0.01,5]undecane-6-carboxylate
PubChem CID10850600
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Namemethyl (1R,5S,6S,8R)-10,10-dimethoxy-2-oxo-3-oxatricyclo[6.3.0.01,5]undecane-6-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]2CC(OC)(OC)C[C@@]23C(=O)OC[C@@H]13
InChIInChI=1S/C14H20O6/c1-17-11(15)9-4-8-5-13(18-2,19-3)7-14(8)10(9)6-20-12(14)16/h8-10H,4-7H2,1-3H3/t8-,9+,10+,14-/m1/s1
InChIKeyCOZPSZUHJJIQFP-MAGOMRGPSA-N
XLogP0.74
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (1S,3R,3aR,6aS)-5-acetyl-1-acetyloxy-3,6,6-trimethyl-1,2,3,4,5,6a-hexahydropentalene-3a-carboxylate
CID 13874301
ethyl 2-[(3'aS,6'aR)-2',2'-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,6a-tetrahydro-1H-pentalene]-3'a-yl]acetate
CID 101453915
methyl 3a,5-dimethyl-2-oxo-3b,4,6,6a,7,7a-hexahydro-3H-pentaleno[2,1-b]furan-5-carboxylate
CID 134860690
(+/-)-(3'aalpha,3'balpha,6'aalpha,7'aalpha)-octahydro-5,5-dimethyl-spiro[1,3-dioxane-2,5'(2'H)pentaleno[2,1-b]furan]-2'-one
CID 139056807
(+/-)-(3'aalpha,3'bbeta,6'abeta,7'aalpha)-octahydro-5,5-dimethyl-spiro[1,3-dioxane-2,5'(2'H)pentaleno[2,1-b]furan]-2'-one
CID 139056808
(4S,7S,10R)-4,6,6-trimethyl-2,12-dioxatetracyclo[5.5.1.04,13.010,13]tridecane-3,11-dione
CID 176421451
7-(2-Carboxyethyl)-1-hydroxy-3-oxo-2-oxatricyclo[5.2.1.04,10]decane-6-carboxylic acid
CID 494622
(1S,4R,6S)-7-(2-carboxyethyl)-1-hydroxy-3-oxo-2-oxatricyclo[5.2.1.04,10]decane-6-carboxylic acid
CID 11969846
methyl 2-[(1R,3aR,6aS)-1-methoxyspiro[1,2,3,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-3a-yl]acetate
CID 10061674
methyl (3aS,3bR,6aR,7aS)-1,5-dioxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate
CID 10514060
methyl (3aS,3bR,6aR,7aS)-1-oxospiro[3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-5,1'-cyclopropane]-3b-carboxylate
CID 10753180
(3aR,4S,5R,6aS)-4-(1,1-dimethoxyethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 57198522

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S,6S,8R)-10,10-dimethoxy-2-oxo-3-oxatricyclo[6.3.0.01,5]undecane-6-carboxylate?
The IUPAC name of methyl (1R,5S,6S,8R)-10,10-dimethoxy-2-oxo-3-oxatricyclo[6.3.0.01,5]undecane-6-carboxylate (CID 10850600) is methyl (1R,5S,6S,8R)-10,10-dimethoxy-2-oxo-3-oxatricyclo[6.3.0.01,5]undecane-6-carboxylate.
What is the SMILES notation for methyl (1R,5S,6S,8R)-10,10-dimethoxy-2-oxo-3-oxatricyclo[6.3.0.01,5]undecane-6-carboxylate?
The canonical SMILES for methyl (1R,5S,6S,8R)-10,10-dimethoxy-2-oxo-3-oxatricyclo[6.3.0.01,5]undecane-6-carboxylate is COC(=O)[C@H]1C[C@@H]2CC(OC)(OC)C[C@@]23C(=O)OC[C@@H]13.
What is the InChIKey of methyl (1R,5S,6S,8R)-10,10-dimethoxy-2-oxo-3-oxatricyclo[6.3.0.01,5]undecane-6-carboxylate?
The InChIKey is COZPSZUHJJIQFP-MAGOMRGPSA-N. The full InChI is InChI=1S/C14H20O6/c1-17-11(15)9-4-8-5-13(18-2,19-3)7-14(8)10(9)6-20-12(14)16/h8-10H,4-7H2,1-3H3/t8-,9+,10+,14-/m1/s1.
What are the key properties of methyl (1R,5S,6S,8R)-10,10-dimethoxy-2-oxo-3-oxatricyclo[6.3.0.01,5]undecane-6-carboxylate?
methyl (1R,5S,6S,8R)-10,10-dimethoxy-2-oxo-3-oxatricyclo[6.3.0.01,5]undecane-6-carboxylate has a molecular weight of 284.31 g/mol, XLogP of 0.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S,6S,8R)-10,10-dimethoxy-2-oxo-3-oxatricyclo[6.3.0.01,5]undecane-6-carboxylate is sourced from PubChem (CID 10850600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).