(1R,2R,6S,7S)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one

C10H14O5 — CID 13182307

IUPAC(1R,2R,6S,7S)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H]1CC(=O)OC[C@@H]2O1
InChIInChI=1S/C10H14O5/c1-10(2)14-8-5-3-7(11)12-4-6(13-5)9(8)15-10/h5-6,8-9H,3-4H2,1-2H3/t5-,6+,8-,9+/m1/s1
InChIKeyRJZHVVYARZSMAV-BUVSBJAHSA-N
MW214.22 g/mol
LogP0.22
Rot. Bonds

About (1R,2R,6S,7S)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one

(1R,2R,6S,7S)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one (PubChem CID 13182307) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is (1R,2R,6S,7S)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one.

Molecular Properties

Compound Name(1R,2R,6S,7S)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one
PubChem CID13182307
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name(1R,2R,6S,7S)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H]1CC(=O)OC[C@@H]2O1
InChIInChI=1S/C10H14O5/c1-10(2)14-8-5-3-7(11)12-4-6(13-5)9(8)15-10/h5-6,8-9H,3-4H2,1-2H3/t5-,6+,8-,9+/m1/s1
InChIKeyRJZHVVYARZSMAV-BUVSBJAHSA-N
XLogP0.22
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,2R,6S,7S)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one with MolForge

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Related Compounds

5-Deoxy-1,2-O-isopropylidene-alpha-D-xylo-hexofuranuronic acid gamma lactone
CID 10375517
(1R,2S,6S,9R,10R)-4,4,9,12,12-pentamethyl-3,5,8,11,13-pentaoxatricyclo[8.3.0.02,6]tridecan-7-one
CID 11161599
Methyl [(3as,4s,6r,6ar)-6-(hydroxymethyl)-2,2,-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl]acetate
CID 11075732
ethyl 2-[(3aR,4R,6S,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate
CID 11172996
2-[(3aR,4R,6S,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetic acid
CID 68236452
(1R,2S,6S,9S,10R)-4,4,9,12,12-pentamethyl-3,5,8,11,13-pentaoxatricyclo[8.3.0.02,6]tridecan-7-one
CID 11208013
(1S,2S,6R,7R)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one
CID 11769838
(1R,2R,6R,7R)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecane-10,11-dione
CID 11790956
[(2R)-2-[(2S,3S,3aR,6aR)-3-acetyloxy-6a-ethoxy-5-oxo-2,3,3a,6-tetrahydrofuro[3,2-b]furan-2-yl]-2-acetyloxyethyl] acetate
CID 100973043
methyl 2-[(3aS,4S,6S,6aS)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate
CID 134860868
(1S,2S,6R,7R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[5.3.1.02,6]undecane-8,10-dione
CID 134883037
(1S,2S,6S,7S)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecane-10,11-dione
CID 134883038

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7S)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one?
The IUPAC name of (1R,2R,6S,7S)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one (CID 13182307) is (1R,2R,6S,7S)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one.
What is the SMILES notation for (1R,2R,6S,7S)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one?
The canonical SMILES for (1R,2R,6S,7S)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one is CC1(C)O[C@@H]2[C@H](O1)[C@H]1CC(=O)OC[C@@H]2O1.
What is the InChIKey of (1R,2R,6S,7S)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one?
The InChIKey is RJZHVVYARZSMAV-BUVSBJAHSA-N. The full InChI is InChI=1S/C10H14O5/c1-10(2)14-8-5-3-7(11)12-4-6(13-5)9(8)15-10/h5-6,8-9H,3-4H2,1-2H3/t5-,6+,8-,9+/m1/s1.
What are the key properties of (1R,2R,6S,7S)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one?
(1R,2R,6S,7S)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one has a molecular weight of 214.22 g/mol, XLogP of 0.22, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one is sourced from PubChem (CID 13182307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).