(1R,2R,6R,7S,10S)-2,4,4,7,10-pentamethyl-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecan-9-one

C12H18O5 — CID 10955727

IUPAC(1R,2R,6R,7S,10S)-2,4,4,7,10-pentamethyl-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecan-9-one
SMILESC[C@@H]1C(=O)O[C@]2(C)O[C@H]1[C@@]1(C)OC(C)(C)O[C@@H]21
InChIInChI=1S/C12H18O5/c1-6-7-11(4)9(16-10(2,3)17-11)12(5,14-7)15-8(6)13/h6-7,9H,1-5H3/t6-,7+,9+,11+,12-/m0/s1
InChIKeyBCRYQXDXSLLXFH-YKHQUGAISA-N
MW242.27 g/mol
LogP1.20
Rot. Bonds

About (1R,2R,6R,7S,10S)-2,4,4,7,10-pentamethyl-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecan-9-one

(1R,2R,6R,7S,10S)-2,4,4,7,10-pentamethyl-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecan-9-one (PubChem CID 10955727) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is (1R,2R,6R,7S,10S)-2,4,4,7,10-pentamethyl-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecan-9-one.

Molecular Properties

Compound Name(1R,2R,6R,7S,10S)-2,4,4,7,10-pentamethyl-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecan-9-one
PubChem CID10955727
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name(1R,2R,6R,7S,10S)-2,4,4,7,10-pentamethyl-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecan-9-one
SMILESC[C@@H]1C(=O)O[C@]2(C)O[C@H]1[C@@]1(C)OC(C)(C)O[C@@H]21
InChIInChI=1S/C12H18O5/c1-6-7-11(4)9(16-10(2,3)17-11)12(5,14-7)15-8(6)13/h6-7,9H,1-5H3/t6-,7+,9+,11+,12-/m0/s1
InChIKeyBCRYQXDXSLLXFH-YKHQUGAISA-N
XLogP1.20
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,2R,6R,7S,10S)-2,4,4,7,10-pentamethyl-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecan-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Buergerinin G
CID 11217635
(1S,5S,7R)-7-methyl-4,8,11-trioxatricyclo[5.3.1.01,5]undecan-3-one
CID 133561877
(2S,3aR,6aR)-2-cyclohexyl-3a-hydroxy-2,3,4,6a-tetrahydrofuro[2,3-b]furan-5-one
CID 10727935
1-[(2R,3R,5R)-5-[(3aR,4S,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-methyloxolan-3-yl]ethanone
CID 13831275
3-[(5R,8R,10R)-8-[(2S)-2-methyl-5-oxooxolan-2-yl]-2-oxo-1,3,9-trioxaspiro[4.5]decan-10-yl]propanal
CID 53360796
(8S,10R)-4,4,8,10-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-one
CID 54007942
[(1R,2S,2'R,3'R,4'S,5S,5'R)-3',4',5'-triacetyloxy-7-oxospiro[3,6-dioxabicyclo[3.2.1]octane-2,6'-oxane]-2'-yl]methyl acetate
CID 101498266
(1S,4R,7S,8R)-1-methyl-2,5,9-trioxatricyclo[5.2.1.04,8]decan-6-one
CID 132572203
(3aR,6aS)-spiro[3,3a,6,6a-tetrahydrofuro[2,3-c]furan-4,2'-oxane]-2-one
CID 134844320
ethyl (1'R,3'R,3aS,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,3'-trimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-carboxylate
CID 134930824
[(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[[(1R,2R,6R,7S)-4,4-dimethyl-9-oxo-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecan-10-yl]methyl]oxan-2-yl]methyl acetate
CID 134931314
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(1R,2R,6R,7S)-4,4-dimethyl-9-oxo-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecan-10-yl]methyl]oxan-2-yl]methyl acetate
CID 134931315

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7S,10S)-2,4,4,7,10-pentamethyl-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecan-9-one?
The IUPAC name of (1R,2R,6R,7S,10S)-2,4,4,7,10-pentamethyl-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecan-9-one (CID 10955727) is (1R,2R,6R,7S,10S)-2,4,4,7,10-pentamethyl-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecan-9-one.
What is the SMILES notation for (1R,2R,6R,7S,10S)-2,4,4,7,10-pentamethyl-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecan-9-one?
The canonical SMILES for (1R,2R,6R,7S,10S)-2,4,4,7,10-pentamethyl-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecan-9-one is C[C@@H]1C(=O)O[C@]2(C)O[C@H]1[C@@]1(C)OC(C)(C)O[C@@H]21.
What is the InChIKey of (1R,2R,6R,7S,10S)-2,4,4,7,10-pentamethyl-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecan-9-one?
The InChIKey is BCRYQXDXSLLXFH-YKHQUGAISA-N. The full InChI is InChI=1S/C12H18O5/c1-6-7-11(4)9(16-10(2,3)17-11)12(5,14-7)15-8(6)13/h6-7,9H,1-5H3/t6-,7+,9+,11+,12-/m0/s1.
What are the key properties of (1R,2R,6R,7S,10S)-2,4,4,7,10-pentamethyl-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecan-9-one?
(1R,2R,6R,7S,10S)-2,4,4,7,10-pentamethyl-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecan-9-one has a molecular weight of 242.27 g/mol, XLogP of 1.20, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7S,10S)-2,4,4,7,10-pentamethyl-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecan-9-one is sourced from PubChem (CID 10955727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).