(1R,2R,6R,8R)-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one

C10H14O4 — CID 14525423

IUPAC(1R,2R,6R,8R)-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one
SMILESCC1(C)O[C@H]2[C@H]3C[C@@H](C[C@H]2O1)C(=O)O3
InChIInChI=1S/C10H14O4/c1-10(2)13-7-4-5-3-6(8(7)14-10)12-9(5)11/h5-8H,3-4H2,1-2H3/t5-,6+,7+,8-/m0/s1
InChIKeyCOIALVXLBWTKDM-OSMVPFSASA-N
MW198.22 g/mol
LogP0.84
Rot. Bonds

About (1R,2R,6R,8R)-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one

(1R,2R,6R,8R)-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one (PubChem CID 14525423) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (1R,2R,6R,8R)-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one.

Molecular Properties

Compound Name(1R,2R,6R,8R)-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one
PubChem CID14525423
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(1R,2R,6R,8R)-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one
SMILESCC1(C)O[C@H]2[C@H]3C[C@@H](C[C@H]2O1)C(=O)O3
InChIInChI=1S/C10H14O4/c1-10(2)13-7-4-5-3-6(8(7)14-10)12-9(5)11/h5-8H,3-4H2,1-2H3/t5-,6+,7+,8-/m0/s1
InChIKeyCOIALVXLBWTKDM-OSMVPFSASA-N
XLogP0.84
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,2R,6R,8R)-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one with MolForge

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Related Compounds

(3aR,4R,7S,8aR)-Tetrahydro-7-hydroxy-2,2-dimethyl-4,7-methano-1,3-dioxolo[4,5-c]oxepin-6(4H)-one
CID 10176735
Methyl (3aR,5R,7R,7aS)-hexahydro-7-hydroxy-2,2-dimethyl-1,3-benzodioxole-5-carboxylate
CID 165341664
Methyl 4,7-diacetyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate
CID 322791
Hdeszaggyokpfh-kzffxbsxsa-
CID 21726204
[(1R,2R,6R,8S)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-8-yl] 2-bromoacetate
CID 89180518
4,7-Methano-1,3-dioxolo(4,5-c)oxepin-6(4H)-one, tetrahydro-2,2-dimethyl-
CID 287228
2,2-Dimethylhexahydrofuro[3,4-f][1,3]benzodioxol-5(3aH)-one
CID 369600
(1R,2R,6R,8S)-4,4-diethyl-8-hydroxy-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one
CID 10988448
(1R,2R,4R,6R,8S)-8-hydroxy-2',2'-dimethoxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-one
CID 10935923
(3'aS,7'aR)-spiro[1,3-dioxolane-2,7'-3,3a,4,5,6,7a-hexahydro-1-benzofuran]-2'-one
CID 102179769
(3aS,7aR)-7,7-diethoxy-3,3a,4,5,6,7a-hexahydro-1-benzofuran-2-one
CID 102179770
(1R,2R,4R,5S,7R)-9,9-dimethylspiro[3,8,10-trioxatricyclo[5.3.0.02,4]decane-5,5'-oxolane]-2'-one
CID 102404948

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,8R)-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one?
The IUPAC name of (1R,2R,6R,8R)-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one (CID 14525423) is (1R,2R,6R,8R)-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one.
What is the SMILES notation for (1R,2R,6R,8R)-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one?
The canonical SMILES for (1R,2R,6R,8R)-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one is CC1(C)O[C@H]2[C@H]3C[C@@H](C[C@H]2O1)C(=O)O3.
What is the InChIKey of (1R,2R,6R,8R)-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one?
The InChIKey is COIALVXLBWTKDM-OSMVPFSASA-N. The full InChI is InChI=1S/C10H14O4/c1-10(2)13-7-4-5-3-6(8(7)14-10)12-9(5)11/h5-8H,3-4H2,1-2H3/t5-,6+,7+,8-/m0/s1.
What are the key properties of (1R,2R,6R,8R)-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one?
(1R,2R,6R,8R)-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one has a molecular weight of 198.22 g/mol, XLogP of 0.84, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,8R)-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one is sourced from PubChem (CID 14525423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).