ethyl (1R,5S,8R)-5-hydroxy-6,12-dioxatricyclo[6.4.0.01,5]dodecane-7-carboxylate

C13H20O5 — CID 102193930

IUPACethyl (1R,5S,8R)-5-hydroxy-6,12-dioxatricyclo[6.4.0.01,5]dodecane-7-carboxylate
SMILESCCOC(=O)C1O[C@@]2(O)CCC[C@]23OCCC[C@H]13
InChIInChI=1S/C13H20O5/c1-2-16-11(14)10-9-5-3-8-17-12(9)6-4-7-13(12,15)18-10/h9-10,15H,2-8H2,1H3/t9-,10?,12-,13+/m1/s1
InChIKeyWCNQBFVGABEMML-KVAMGIGCSA-N
MW256.30 g/mol
LogP0.99
Rot. Bonds2

About ethyl (1R,5S,8R)-5-hydroxy-6,12-dioxatricyclo[6.4.0.01,5]dodecane-7-carboxylate

ethyl (1R,5S,8R)-5-hydroxy-6,12-dioxatricyclo[6.4.0.01,5]dodecane-7-carboxylate (PubChem CID 102193930) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is ethyl (1R,5S,8R)-5-hydroxy-6,12-dioxatricyclo[6.4.0.01,5]dodecane-7-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5S,8R)-5-hydroxy-6,12-dioxatricyclo[6.4.0.01,5]dodecane-7-carboxylate
PubChem CID102193930
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Nameethyl (1R,5S,8R)-5-hydroxy-6,12-dioxatricyclo[6.4.0.01,5]dodecane-7-carboxylate
SMILESCCOC(=O)C1O[C@@]2(O)CCC[C@]23OCCC[C@H]13
InChIInChI=1S/C13H20O5/c1-2-16-11(14)10-9-5-3-8-17-12(9)6-4-7-13(12,15)18-10/h9-10,15H,2-8H2,1H3/t9-,10?,12-,13+/m1/s1
InChIKeyWCNQBFVGABEMML-KVAMGIGCSA-N
XLogP0.99
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (1R,5S,8R)-5-hydroxy-6,12-dioxatricyclo[6.4.0.01,5]dodecane-7-carboxylate with MolForge

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Related Compounds

(1S,4R,5S,6S,7S,10S,11S)-5,7,10-trihydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undecan-2-one
CID 53260760
Pestalotiolactone C
CID 146683066
ethyl (1R,5S,7R,8R)-5-hydroxy-6,12-dioxatricyclo[6.4.0.01,5]dodecane-7-carboxylate
CID 139182993
2H-Furo[3,2-b]pyran-2-one, hexahydro-3,4(or 3,8)-dihydroxy-8(or 4)-methoxy-6,7,8-trimethyl-
CID 538995
2H-Furo[3,2-b]pyran-2-one, hexahydro-3,3,7-trihydroxy-3a-methoxy-5,6,7-trimethyl-, (3aalpha,5beta,6beta,7alpha,7aalpha)-
CID 593108
(1S,4R,5R,6S,7S,10S,11S)-5,7,10-trihydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undecan-2-one
CID 101855968
(1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[6.4.0.02,6]dodecane-6-carboxylic acid
CID 11601492
(3aS,4R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2,7a-trimethyl-4,7-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylic acid
CID 70488848
5,7,10-Trihydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undecan-2-one
CID 75995210
(2S)-7-hydroxy-6-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-2-carboxylic acid
CID 132157731
(2S,6R,8S)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[6.4.0.02,6]dodecane-6-carboxylic acid
CID 156682200
(1R,2S,6R,7R,8S)-7-(hydroxymethyl)-4,4-dimethyl-3,5,10-trioxatricyclo[6.4.0.02,6]dodecan-11-one
CID 10857643

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5S,8R)-5-hydroxy-6,12-dioxatricyclo[6.4.0.01,5]dodecane-7-carboxylate?
The IUPAC name of ethyl (1R,5S,8R)-5-hydroxy-6,12-dioxatricyclo[6.4.0.01,5]dodecane-7-carboxylate (CID 102193930) is ethyl (1R,5S,8R)-5-hydroxy-6,12-dioxatricyclo[6.4.0.01,5]dodecane-7-carboxylate.
What is the SMILES notation for ethyl (1R,5S,8R)-5-hydroxy-6,12-dioxatricyclo[6.4.0.01,5]dodecane-7-carboxylate?
The canonical SMILES for ethyl (1R,5S,8R)-5-hydroxy-6,12-dioxatricyclo[6.4.0.01,5]dodecane-7-carboxylate is CCOC(=O)C1O[C@@]2(O)CCC[C@]23OCCC[C@H]13.
What is the InChIKey of ethyl (1R,5S,8R)-5-hydroxy-6,12-dioxatricyclo[6.4.0.01,5]dodecane-7-carboxylate?
The InChIKey is WCNQBFVGABEMML-KVAMGIGCSA-N. The full InChI is InChI=1S/C13H20O5/c1-2-16-11(14)10-9-5-3-8-17-12(9)6-4-7-13(12,15)18-10/h9-10,15H,2-8H2,1H3/t9-,10?,12-,13+/m1/s1.
What are the key properties of ethyl (1R,5S,8R)-5-hydroxy-6,12-dioxatricyclo[6.4.0.01,5]dodecane-7-carboxylate?
ethyl (1R,5S,8R)-5-hydroxy-6,12-dioxatricyclo[6.4.0.01,5]dodecane-7-carboxylate has a molecular weight of 256.30 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5S,8R)-5-hydroxy-6,12-dioxatricyclo[6.4.0.01,5]dodecane-7-carboxylate is sourced from PubChem (CID 102193930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).