methyl (4R,5R,12R)-4-acetyl-7,10-dioxadispiro[4.0.46.25]dodecane-12-carboxylate

C14H20O5 — CID 101093489

IUPACmethyl (4R,5R,12R)-4-acetyl-7,10-dioxadispiro[4.0.46.25]dodecane-12-carboxylate
SMILESCOC(=O)[C@@H]1CC2(OCCO2)[C@@]12CCC[C@H]2C(C)=O
InChIInChI=1S/C14H20O5/c1-9(15)10-4-3-5-13(10)11(12(16)17-2)8-14(13)18-6-7-19-14/h10-11H,3-8H2,1-2H3/t10-,11-,13+/m0/s1
InChIKeyMMNHTNABZKYMDQ-GMXVVIOVSA-N
MW268.31 g/mol
LogP1.30
Rot. Bonds2

About methyl (4R,5R,12R)-4-acetyl-7,10-dioxadispiro[4.0.46.25]dodecane-12-carboxylate

methyl (4R,5R,12R)-4-acetyl-7,10-dioxadispiro[4.0.46.25]dodecane-12-carboxylate (PubChem CID 101093489) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is methyl (4R,5R,12R)-4-acetyl-7,10-dioxadispiro[4.0.46.25]dodecane-12-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5R,12R)-4-acetyl-7,10-dioxadispiro[4.0.46.25]dodecane-12-carboxylate
PubChem CID101093489
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Namemethyl (4R,5R,12R)-4-acetyl-7,10-dioxadispiro[4.0.46.25]dodecane-12-carboxylate
SMILESCOC(=O)[C@@H]1CC2(OCCO2)[C@@]12CCC[C@H]2C(C)=O
InChIInChI=1S/C14H20O5/c1-9(15)10-4-3-5-13(10)11(12(16)17-2)8-14(13)18-6-7-19-14/h10-11H,3-8H2,1-2H3/t10-,11-,13+/m0/s1
InChIKeyMMNHTNABZKYMDQ-GMXVVIOVSA-N
XLogP1.30
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (4R,5R,12R)-4-acetyl-7,10-dioxadispiro[4.0.46.25]dodecane-12-carboxylate with MolForge

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Related Compounds

dimethyl (6S,10S)-1,4-dioxaspiro[4.5]decane-6,10-dicarboxylate
CID 139085135
methyl spiro[2.6]nonane-2-carboxylate
CID 144510342
dimethyl 2-methoxyoxane-2,3-dicarboxylate
CID 156770328
methyl (8S,9R)-8-methyl-1,4-dioxaspiro[4.4]nonane-9-carboxylate
CID 163458835
trans-methyl (1R,2R)-2-amino-2-methylcyclohexane-1-carboxylate
CID 96839903
methyl 6-oxa-1-azaspiro[4.5]decane-4-carboxylate
CID 134920090
methyl (1S,2R,4R)-1,4-dimethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 130969152
dimethyl (1R,2R,3R,4S,5R,6S,7R,8S,9S,10R)-hexacyclo[6.6.0.01,10.02,7.05,10.06,9]tetradecane-3,4-dicarboxylate
CID 124788715
methyl 8-hydroxyspiro[2.5]octane-2-carboxylate
CID 105441117
methyl (1R)-2,2-dimethoxycyclobutane-1-carboxylate
CID 124705910
methyl (1R)-hexaspiro[2.0.34.0.38.0.312.0.316.0.320.03]tricosane-1-carboxylate
CID 139120592
(2-acetyl-1-methylcyclopentyl) acetate
CID 12714397

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5R,12R)-4-acetyl-7,10-dioxadispiro[4.0.46.25]dodecane-12-carboxylate?
The IUPAC name of methyl (4R,5R,12R)-4-acetyl-7,10-dioxadispiro[4.0.46.25]dodecane-12-carboxylate (CID 101093489) is methyl (4R,5R,12R)-4-acetyl-7,10-dioxadispiro[4.0.46.25]dodecane-12-carboxylate.
What is the SMILES notation for methyl (4R,5R,12R)-4-acetyl-7,10-dioxadispiro[4.0.46.25]dodecane-12-carboxylate?
The canonical SMILES for methyl (4R,5R,12R)-4-acetyl-7,10-dioxadispiro[4.0.46.25]dodecane-12-carboxylate is COC(=O)[C@@H]1CC2(OCCO2)[C@@]12CCC[C@H]2C(C)=O.
What is the InChIKey of methyl (4R,5R,12R)-4-acetyl-7,10-dioxadispiro[4.0.46.25]dodecane-12-carboxylate?
The InChIKey is MMNHTNABZKYMDQ-GMXVVIOVSA-N. The full InChI is InChI=1S/C14H20O5/c1-9(15)10-4-3-5-13(10)11(12(16)17-2)8-14(13)18-6-7-19-14/h10-11H,3-8H2,1-2H3/t10-,11-,13+/m0/s1.
What are the key properties of methyl (4R,5R,12R)-4-acetyl-7,10-dioxadispiro[4.0.46.25]dodecane-12-carboxylate?
methyl (4R,5R,12R)-4-acetyl-7,10-dioxadispiro[4.0.46.25]dodecane-12-carboxylate has a molecular weight of 268.31 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5R,12R)-4-acetyl-7,10-dioxadispiro[4.0.46.25]dodecane-12-carboxylate is sourced from PubChem (CID 101093489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).