ethyl (5R,6S,10S)-8,8-dimethyl-3-oxo-4,7,9-trioxadispiro[4.0.46.45]tetradecane-10-carboxylate

C16H24O6 — CID 10615015

IUPACethyl (5R,6S,10S)-8,8-dimethyl-3-oxo-4,7,9-trioxadispiro[4.0.46.45]tetradecane-10-carboxylate
SMILESCCOC(=O)[C@H]1OC(C)(C)O[C@@]12CCCC[C@@]21CCC(=O)O1
InChIInChI=1S/C16H24O6/c1-4-19-13(18)12-16(22-14(2,3)21-12)9-6-5-8-15(16)10-7-11(17)20-15/h12H,4-10H2,1-3H3/t12-,15-,16+/m1/s1
InChIKeyTUVBTOGQTCWABG-WQVCFCJDSA-N
MW312.36 g/mol
LogP2.09
Rot. Bonds2

About ethyl (5R,6S,10S)-8,8-dimethyl-3-oxo-4,7,9-trioxadispiro[4.0.46.45]tetradecane-10-carboxylate

ethyl (5R,6S,10S)-8,8-dimethyl-3-oxo-4,7,9-trioxadispiro[4.0.46.45]tetradecane-10-carboxylate (PubChem CID 10615015) has the molecular formula C16H24O6 and a molecular weight of 312.36 g/mol. Its IUPAC name is ethyl (5R,6S,10S)-8,8-dimethyl-3-oxo-4,7,9-trioxadispiro[4.0.46.45]tetradecane-10-carboxylate.

Molecular Properties

Compound Nameethyl (5R,6S,10S)-8,8-dimethyl-3-oxo-4,7,9-trioxadispiro[4.0.46.45]tetradecane-10-carboxylate
PubChem CID10615015
Molecular FormulaC16H24O6
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Nameethyl (5R,6S,10S)-8,8-dimethyl-3-oxo-4,7,9-trioxadispiro[4.0.46.45]tetradecane-10-carboxylate
SMILESCCOC(=O)[C@H]1OC(C)(C)O[C@@]12CCCC[C@@]21CCC(=O)O1
InChIInChI=1S/C16H24O6/c1-4-19-13(18)12-16(22-14(2,3)21-12)9-6-5-8-15(16)10-7-11(17)20-15/h12H,4-10H2,1-3H3/t12-,15-,16+/m1/s1
InChIKeyTUVBTOGQTCWABG-WQVCFCJDSA-N
XLogP2.09
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (5R,6S,10S)-8,8-dimethyl-3-oxo-4,7,9-trioxadispiro[4.0.46.45]tetradecane-10-carboxylate with MolForge

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Related Compounds

ethyl (3aR,4R,6S,7aR)-6-acetyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate
CID 134845414
(1S,5R,9S,12S,15S,19S)-3,3,9-trimethyl-2,4,10,14-tetraoxatetracyclo[10.6.1.01,5.015,19]nonadecane-11,13,18-trione
CID 134943612
ethyl (2S,3R,4R)-4-cyclohexyl-2,8,8-trimethyl-6,10-dioxo-1,7,9-trioxaspiro[4.5]decane-3-carboxylate
CID 139050153
9-Acetoxy-4,4-ethylenedioxy-1-methoxycarbonyl-9-methyl-7-oxabicyclo(4.3.0)nonan-8-one
CID 101320303
methyl (1R,3R,7R,9R)-5,5,11,11-tetramethyl-8-oxo-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-1-carboxylate
CID 10709325
(3R,7R,9R)-7-(2-methoxypropan-2-yl)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-one
CID 60067820
methyl (1R,3R,9R)-5,5,11,11-tetramethyl-8-oxo-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-1-carboxylate
CID 60067823
methyl (1R,3R,9R)-11,11-diethyl-5,5-dimethyl-8-oxo-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-1-carboxylate
CID 60067825
[(1S,3R,9R)-11,11-diethyl-5,5-dimethyl-8-oxo-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-1-yl]methyl acetate
CID 60067828
[(1S,3R,9R)-5,5-diethyl-11,11-dimethyl-8-oxo-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-1-yl]methyl acetate
CID 60067831
[(1S,3R,9R)-5,5,11,11-tetramethyl-8-oxo-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-1-yl]methyl acetate
CID 60067837
methyl (1R,3R,9R)-5,5-diethyl-11,11-dimethyl-8-oxo-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-1-carboxylate
CID 60067838

Frequently Asked Questions

What is the IUPAC name of ethyl (5R,6S,10S)-8,8-dimethyl-3-oxo-4,7,9-trioxadispiro[4.0.46.45]tetradecane-10-carboxylate?
The IUPAC name of ethyl (5R,6S,10S)-8,8-dimethyl-3-oxo-4,7,9-trioxadispiro[4.0.46.45]tetradecane-10-carboxylate (CID 10615015) is ethyl (5R,6S,10S)-8,8-dimethyl-3-oxo-4,7,9-trioxadispiro[4.0.46.45]tetradecane-10-carboxylate.
What is the SMILES notation for ethyl (5R,6S,10S)-8,8-dimethyl-3-oxo-4,7,9-trioxadispiro[4.0.46.45]tetradecane-10-carboxylate?
The canonical SMILES for ethyl (5R,6S,10S)-8,8-dimethyl-3-oxo-4,7,9-trioxadispiro[4.0.46.45]tetradecane-10-carboxylate is CCOC(=O)[C@H]1OC(C)(C)O[C@@]12CCCC[C@@]21CCC(=O)O1.
What is the InChIKey of ethyl (5R,6S,10S)-8,8-dimethyl-3-oxo-4,7,9-trioxadispiro[4.0.46.45]tetradecane-10-carboxylate?
The InChIKey is TUVBTOGQTCWABG-WQVCFCJDSA-N. The full InChI is InChI=1S/C16H24O6/c1-4-19-13(18)12-16(22-14(2,3)21-12)9-6-5-8-15(16)10-7-11(17)20-15/h12H,4-10H2,1-3H3/t12-,15-,16+/m1/s1.
What are the key properties of ethyl (5R,6S,10S)-8,8-dimethyl-3-oxo-4,7,9-trioxadispiro[4.0.46.45]tetradecane-10-carboxylate?
ethyl (5R,6S,10S)-8,8-dimethyl-3-oxo-4,7,9-trioxadispiro[4.0.46.45]tetradecane-10-carboxylate has a molecular weight of 312.36 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R,6S,10S)-8,8-dimethyl-3-oxo-4,7,9-trioxadispiro[4.0.46.45]tetradecane-10-carboxylate is sourced from PubChem (CID 10615015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).