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

C11H16O4 — CID 71603025

IUPAC(1R,2R,6S,7S)-4,4-dimethyl-3,5,9-trioxatricyclo[5.4.1.02,6]dodecan-10-one
SMILESCC1(C)O[C@@H]2[C@H]3CC(=O)OC[C@H](C3)[C@@H]2O1
InChIInChI=1S/C11H16O4/c1-11(2)14-9-6-3-7(10(9)15-11)5-13-8(12)4-6/h6-7,9-10H,3-5H2,1-2H3/t6-,7+,9-,10+/m1/s1
InChIKeyDMVFWGCPGZSQNL-KDDQHCCQSA-N
MW212.24 g/mol
LogP1.09
Rot. Bonds

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

(1R,2R,6S,7S)-4,4-dimethyl-3,5,9-trioxatricyclo[5.4.1.02,6]dodecan-10-one (PubChem CID 71603025) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (1R,2R,6S,7S)-4,4-dimethyl-3,5,9-trioxatricyclo[5.4.1.02,6]dodecan-10-one.

Molecular Properties

Compound Name(1R,2R,6S,7S)-4,4-dimethyl-3,5,9-trioxatricyclo[5.4.1.02,6]dodecan-10-one
PubChem CID71603025
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(1R,2R,6S,7S)-4,4-dimethyl-3,5,9-trioxatricyclo[5.4.1.02,6]dodecan-10-one
SMILESCC1(C)O[C@@H]2[C@H]3CC(=O)OC[C@H](C3)[C@@H]2O1
InChIInChI=1S/C11H16O4/c1-11(2)14-9-6-3-7(10(9)15-11)5-13-8(12)4-6/h6-7,9-10H,3-5H2,1-2H3/t6-,7+,9-,10+/m1/s1
InChIKeyDMVFWGCPGZSQNL-KDDQHCCQSA-N
XLogP1.09
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

(1R,7R)-4,4-dimethyl-3,5,9-trioxatricyclo[5.3.1.02,6]undecan-8-one
CID 134856055
Cyclopentylacetate, 2,3-O-isopropylidene-5-[(2-methoxycarbonyl)propyl]-
CID 539825
(1S,2S,6R,7S)-4,4-dimethyl-3,5,9-trioxatricyclo[5.3.1.02,6]undecan-8-one
CID 638737
ethyl 2-[(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]acetate
CID 11042480
ethyl 2-[(3aR,4R,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]acetate
CID 11107108
(1R,2R,6S,7R)-4,4-dimethyl-3,5,9-trioxatricyclo[5.3.1.02,6]undecan-8-one
CID 11138066
(3aR,4R,5R,6aR)-4,5-bis(methoxymethoxy)-5-methyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 11391305
4,4-Dimethyl-3,5,9-trioxatricyclo[5.3.1.02,6]undecan-8-one
CID 15585938
4,4-Dimethyl-3,5,8-trioxatricyclo[5.3.1.02,6]undecan-9-one
CID 23563741
(1S,6S)-4,4-dimethyl-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-10-one
CID 58077677
(1S,6S,8R)-4,4-dimethyl-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-10-one
CID 58077788
(1S,8R)-4,4-dimethyl-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-10-one
CID 68035049

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7S)-4,4-dimethyl-3,5,9-trioxatricyclo[5.4.1.02,6]dodecan-10-one?
The IUPAC name of (1R,2R,6S,7S)-4,4-dimethyl-3,5,9-trioxatricyclo[5.4.1.02,6]dodecan-10-one (CID 71603025) is (1R,2R,6S,7S)-4,4-dimethyl-3,5,9-trioxatricyclo[5.4.1.02,6]dodecan-10-one.
What is the SMILES notation for (1R,2R,6S,7S)-4,4-dimethyl-3,5,9-trioxatricyclo[5.4.1.02,6]dodecan-10-one?
The canonical SMILES for (1R,2R,6S,7S)-4,4-dimethyl-3,5,9-trioxatricyclo[5.4.1.02,6]dodecan-10-one is CC1(C)O[C@@H]2[C@H]3CC(=O)OC[C@H](C3)[C@@H]2O1.
What is the InChIKey of (1R,2R,6S,7S)-4,4-dimethyl-3,5,9-trioxatricyclo[5.4.1.02,6]dodecan-10-one?
The InChIKey is DMVFWGCPGZSQNL-KDDQHCCQSA-N. The full InChI is InChI=1S/C11H16O4/c1-11(2)14-9-6-3-7(10(9)15-11)5-13-8(12)4-6/h6-7,9-10H,3-5H2,1-2H3/t6-,7+,9-,10+/m1/s1.
What are the key properties of (1R,2R,6S,7S)-4,4-dimethyl-3,5,9-trioxatricyclo[5.4.1.02,6]dodecan-10-one?
(1R,2R,6S,7S)-4,4-dimethyl-3,5,9-trioxatricyclo[5.4.1.02,6]dodecan-10-one has a molecular weight of 212.24 g/mol, XLogP of 1.09, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S)-4,4-dimethyl-3,5,9-trioxatricyclo[5.4.1.02,6]dodecan-10-one is sourced from PubChem (CID 71603025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).