(1R,5S,7R)-5-ethyl-7-(hydroxymethyl)-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one

C12H18O4 — CID 11673044

IUPAC(1R,5S,7R)-5-ethyl-7-(hydroxymethyl)-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one
SMILESCC[C@@]12COC(=O)[C@@]13CCC[C@](CO)(C3)O2
InChIInChI=1S/C12H18O4/c1-2-12-8-15-9(14)11(12)5-3-4-10(6-11,7-13)16-12/h13H,2-8H2,1H3/t10-,11+,12-/m1/s1
InChIKeyDTIHSDJCSJOKKG-GRYCIOLGSA-N
MW226.27 g/mol
LogP1.01
Rot. Bonds2

About (1R,5S,7R)-5-ethyl-7-(hydroxymethyl)-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one

(1R,5S,7R)-5-ethyl-7-(hydroxymethyl)-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one (PubChem CID 11673044) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (1R,5S,7R)-5-ethyl-7-(hydroxymethyl)-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one.

Molecular Properties

Compound Name(1R,5S,7R)-5-ethyl-7-(hydroxymethyl)-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one
PubChem CID11673044
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(1R,5S,7R)-5-ethyl-7-(hydroxymethyl)-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one
SMILESCC[C@@]12COC(=O)[C@@]13CCC[C@](CO)(C3)O2
InChIInChI=1S/C12H18O4/c1-2-12-8-15-9(14)11(12)5-3-4-10(6-11,7-13)16-12/h13H,2-8H2,1H3/t10-,11+,12-/m1/s1
InChIKeyDTIHSDJCSJOKKG-GRYCIOLGSA-N
XLogP1.01
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,5S,7R)-5-ethyl-7-(hydroxymethyl)-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one with MolForge

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Related Compounds

5,7-Bis(hydroxymethyl)-3,6-dioxatricyclo[5.3.1.0^1.5^]undecan-2-one
CID 11586651
(4R*, 5R*, 7S*)-4-ethyl-4,7-dihidroxy-7-hydroxymethyl-2-oxa-spiro[4.5]decan-1-one
CID 11658796
5,7-Bis(hydroxymethyl)-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one
CID 73020744
8-Hydroxy-5-(hydroxymethyl)-3,6-dioxatricyclo[6.3.1.01,5]dodecan-2-one
CID 91334120
5-(Hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,1'-cyclopentane]-1-carboxylic acid
CID 91440954
8-Hydroxy-5-hydroxymethyl-3,6-dioxatricyclo[6.3.1.0^1.5^]dodecan-2-one
CID 139059518
(1R,5R)-5-(hydroxymethyl)-7,7-di(propan-2-yl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
CID 139120344
(1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,4'-oxane]-1-carboxylic acid
CID 139120347
(1R,5R,7R)-7-ethyl-5-(hydroxymethyl)-7-methyl-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
CID 139120350
7-(Hydroxymethyl)-2-methyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one
CID 4231778
(1S,5S,7S,9S,10R,11S)-4,9,10-trihydroxy-4,11-dimethyl-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one
CID 24812601
1-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]cyclohexane-1,4-dicarboxylic acid
CID 169744196

Frequently Asked Questions

What is the IUPAC name of (1R,5S,7R)-5-ethyl-7-(hydroxymethyl)-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one?
The IUPAC name of (1R,5S,7R)-5-ethyl-7-(hydroxymethyl)-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one (CID 11673044) is (1R,5S,7R)-5-ethyl-7-(hydroxymethyl)-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one.
What is the SMILES notation for (1R,5S,7R)-5-ethyl-7-(hydroxymethyl)-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one?
The canonical SMILES for (1R,5S,7R)-5-ethyl-7-(hydroxymethyl)-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one is CC[C@@]12COC(=O)[C@@]13CCC[C@](CO)(C3)O2.
What is the InChIKey of (1R,5S,7R)-5-ethyl-7-(hydroxymethyl)-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one?
The InChIKey is DTIHSDJCSJOKKG-GRYCIOLGSA-N. The full InChI is InChI=1S/C12H18O4/c1-2-12-8-15-9(14)11(12)5-3-4-10(6-11,7-13)16-12/h13H,2-8H2,1H3/t10-,11+,12-/m1/s1.
What are the key properties of (1R,5S,7R)-5-ethyl-7-(hydroxymethyl)-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one?
(1R,5S,7R)-5-ethyl-7-(hydroxymethyl)-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one has a molecular weight of 226.27 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,7R)-5-ethyl-7-(hydroxymethyl)-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one is sourced from PubChem (CID 11673044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).