(1S,2S,6R,7R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[5.3.1.02,6]undecane-8,10-dione

C9H10O6 — CID 134883037

IUPAC(1S,2S,6R,7R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[5.3.1.02,6]undecane-8,10-dione
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H]1O[C@H]2C(=O)OC1=O
InChIInChI=1S/C9H10O6/c1-9(2)14-3-4(15-9)6-8(11)13-7(10)5(3)12-6/h3-6H,1-2H3/t3-,4+,5-,6+
InChIKeyLEGNAVGDLVSAJJ-FBXFSONDSA-N
MW214.17 g/mol
LogP-0.64
Rot. Bonds

About (1S,2S,6R,7R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[5.3.1.02,6]undecane-8,10-dione

(1S,2S,6R,7R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[5.3.1.02,6]undecane-8,10-dione (PubChem CID 134883037) has the molecular formula C9H10O6 and a molecular weight of 214.17 g/mol. Its IUPAC name is (1S,2S,6R,7R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[5.3.1.02,6]undecane-8,10-dione.

Molecular Properties

Compound Name(1S,2S,6R,7R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[5.3.1.02,6]undecane-8,10-dione
PubChem CID134883037
Molecular FormulaC9H10O6
Molecular Weight214.17 g/mol
Exact Mass214.05
IUPAC Name(1S,2S,6R,7R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[5.3.1.02,6]undecane-8,10-dione
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H]1O[C@H]2C(=O)OC1=O
InChIInChI=1S/C9H10O6/c1-9(2)14-3-4(15-9)6-8(11)13-7(10)5(3)12-6/h3-6H,1-2H3/t3-,4+,5-,6+
InChIKeyLEGNAVGDLVSAJJ-FBXFSONDSA-N
XLogP-0.64
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.17
LogP ≤ 5-0.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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

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Related Compounds

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(-)-Diacetone-2-keto-L-gulonic acid monohydrate
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(3S,3aR,6R,6aR)-6-(acetyloxy)-2,5-dioxo-hexahydrofuro[3,2-b]furan-3-yl acetate
CID 688576
alpha-L-xylo-2-Hexulofuranosonic acid, 2,3:4,6-bis-O-(1-methylethylidene)-, monohydrate
CID 16211407
2,3:5,6-Di-O-isopropylidene-L-gulonolactone
CID 568288
(6-Acetyloxy-2,5-dioxo-3,3a,6,6a-tetrahydrofuro[3,2-b]furan-3-yl) acetate
CID 1980
2,3:4,6-Di-O-isopropylidene-L-Sorbosone
CID 10978128
Zegnzpmitnpdhg-qridjokksa-
CID 11087450
Dikegulac acid
CID 175675680
(1R,2R,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylic acid
CID 16760169

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[5.3.1.02,6]undecane-8,10-dione?
The IUPAC name of (1S,2S,6R,7R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[5.3.1.02,6]undecane-8,10-dione (CID 134883037) is (1S,2S,6R,7R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[5.3.1.02,6]undecane-8,10-dione.
What is the SMILES notation for (1S,2S,6R,7R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[5.3.1.02,6]undecane-8,10-dione?
The canonical SMILES for (1S,2S,6R,7R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[5.3.1.02,6]undecane-8,10-dione is CC1(C)O[C@@H]2[C@H](O1)[C@@H]1O[C@H]2C(=O)OC1=O.
What is the InChIKey of (1S,2S,6R,7R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[5.3.1.02,6]undecane-8,10-dione?
The InChIKey is LEGNAVGDLVSAJJ-FBXFSONDSA-N. The full InChI is InChI=1S/C9H10O6/c1-9(2)14-3-4(15-9)6-8(11)13-7(10)5(3)12-6/h3-6H,1-2H3/t3-,4+,5-,6+.
What are the key properties of (1S,2S,6R,7R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[5.3.1.02,6]undecane-8,10-dione?
(1S,2S,6R,7R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[5.3.1.02,6]undecane-8,10-dione has a molecular weight of 214.17 g/mol, XLogP of -0.64, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[5.3.1.02,6]undecane-8,10-dione is sourced from PubChem (CID 134883037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).