methyl 5-hydroxy-6-methyl-11,12-dioxatricyclo[7.2.1.01,6]dodecane-8-carboxylate

C13H20O5 — CID 567547

IUPACmethyl 5-hydroxy-6-methyl-11,12-dioxatricyclo[7.2.1.01,6]dodecane-8-carboxylate
SMILESCOC(=O)C1CC2(C)C(O)CCCC23OCC1O3
InChIInChI=1S/C13H20O5/c1-12-6-8(11(15)16-2)9-7-17-13(12,18-9)5-3-4-10(12)14/h8-10,14H,3-7H2,1-2H3
InChIKeyNQTKCHCPGVZEKW-UHFFFAOYSA-N
MW256.30 g/mol
LogP0.84
Rot. Bonds1

About methyl 5-hydroxy-6-methyl-11,12-dioxatricyclo[7.2.1.01,6]dodecane-8-carboxylate

methyl 5-hydroxy-6-methyl-11,12-dioxatricyclo[7.2.1.01,6]dodecane-8-carboxylate (PubChem CID 567547) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is methyl 5-hydroxy-6-methyl-11,12-dioxatricyclo[7.2.1.01,6]dodecane-8-carboxylate.

Molecular Properties

Compound Namemethyl 5-hydroxy-6-methyl-11,12-dioxatricyclo[7.2.1.01,6]dodecane-8-carboxylate
PubChem CID567547
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Namemethyl 5-hydroxy-6-methyl-11,12-dioxatricyclo[7.2.1.01,6]dodecane-8-carboxylate
SMILESCOC(=O)C1CC2(C)C(O)CCCC23OCC1O3
InChIInChI=1S/C13H20O5/c1-12-6-8(11(15)16-2)9-7-17-13(12,18-9)5-3-4-10(12)14/h8-10,14H,3-7H2,1-2H3
InChIKeyNQTKCHCPGVZEKW-UHFFFAOYSA-N
XLogP0.84
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-hydroxy-6-methyl-11,12-dioxatricyclo[7.2.1.01,6]dodecane-8-carboxylate with MolForge

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Related Compounds

(1S,2R,6R,9S,10R)-10-hexyl-2-hydroxy-11,12-dioxatricyclo[7.2.1.01,6]dodecan-5-one
CID 172458152
methyl (2R,3R,4aR,8aS)-2-[(2S,3R,7R)-7-hydroxy-3,7-dimethyloxepan-2-yl]-8a-methyl-6-oxo-2,3,4,4a,7,8-hexahydropyrano[3,2-b]pyran-3-carboxylate
CID 393112
6-Methyl-5-oxo-11,12-dioxatricyclo[7.2.1.0(1,6)]dodecane-8-carboxylic acid, methyl ester
CID 620233
methyl (1R,3S,4S,5R,6R,7S)-6-hydroxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate
CID 57954310
ethyl (1R,3S,4S,5R,6R,7S)-6-hydroxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate
CID 57954322
(1R,3S,5R,6R,7S)-6-hydroxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylic acid
CID 69011172
(1R,3S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylic acid
CID 69011302
methyl (1R,6R,7S)-6-hydroxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate
CID 70965617
ethyl (1R,6R,7S)-6-hydroxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate
CID 70965619
methyl (1R,4R,6R,7S)-6-hydroxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate
CID 70965652
Ethyl (4aR,5aS,6aR,7R,7aS)-7-hydroxy-2,2-dimethylhexahydro-4H-cyciopropa[5,6]pyrano[3,2-d][1,3]dioxine-6-carboxylate
CID 86635754
4-(Cyclohexylmethyl)-7,8-dioxatricyclo[3.2.1.01,6]octane-4-carboxylic acid
CID 87076416

Frequently Asked Questions

What is the IUPAC name of methyl 5-hydroxy-6-methyl-11,12-dioxatricyclo[7.2.1.01,6]dodecane-8-carboxylate?
The IUPAC name of methyl 5-hydroxy-6-methyl-11,12-dioxatricyclo[7.2.1.01,6]dodecane-8-carboxylate (CID 567547) is methyl 5-hydroxy-6-methyl-11,12-dioxatricyclo[7.2.1.01,6]dodecane-8-carboxylate.
What is the SMILES notation for methyl 5-hydroxy-6-methyl-11,12-dioxatricyclo[7.2.1.01,6]dodecane-8-carboxylate?
The canonical SMILES for methyl 5-hydroxy-6-methyl-11,12-dioxatricyclo[7.2.1.01,6]dodecane-8-carboxylate is COC(=O)C1CC2(C)C(O)CCCC23OCC1O3.
What is the InChIKey of methyl 5-hydroxy-6-methyl-11,12-dioxatricyclo[7.2.1.01,6]dodecane-8-carboxylate?
The InChIKey is NQTKCHCPGVZEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5/c1-12-6-8(11(15)16-2)9-7-17-13(12,18-9)5-3-4-10(12)14/h8-10,14H,3-7H2,1-2H3.
What are the key properties of methyl 5-hydroxy-6-methyl-11,12-dioxatricyclo[7.2.1.01,6]dodecane-8-carboxylate?
methyl 5-hydroxy-6-methyl-11,12-dioxatricyclo[7.2.1.01,6]dodecane-8-carboxylate has a molecular weight of 256.30 g/mol, XLogP of 0.84, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-hydroxy-6-methyl-11,12-dioxatricyclo[7.2.1.01,6]dodecane-8-carboxylate is sourced from PubChem (CID 567547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).