1-[(1S,2R,6S,7R,9R)-4,4-dimethyl-3,5,8-trioxatricyclo[5.2.1.02,6]decan-9-yl]-3-methylbutan-1-one

C14H22O4 — CID 10634701

IUPAC1-[(1S,2R,6S,7R,9R)-4,4-dimethyl-3,5,8-trioxatricyclo[5.2.1.02,6]decan-9-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)[C@@H]1O[C@@H]2C[C@H]1[C@H]1OC(C)(C)O[C@H]12
InChIInChI=1S/C14H22O4/c1-7(2)5-9(15)11-8-6-10(16-11)13-12(8)17-14(3,4)18-13/h7-8,10-13H,5-6H2,1-4H3/t8-,10-,11-,12-,13+/m1/s1
InChIKeyIPMJCAOWXUSIMS-WECGXBHGSA-N
MW254.33 g/mol
LogP1.91
Rot. Bonds3

About 1-[(1S,2R,6S,7R,9R)-4,4-dimethyl-3,5,8-trioxatricyclo[5.2.1.02,6]decan-9-yl]-3-methylbutan-1-one

1-[(1S,2R,6S,7R,9R)-4,4-dimethyl-3,5,8-trioxatricyclo[5.2.1.02,6]decan-9-yl]-3-methylbutan-1-one (PubChem CID 10634701) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-[(1S,2R,6S,7R,9R)-4,4-dimethyl-3,5,8-trioxatricyclo[5.2.1.02,6]decan-9-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[(1S,2R,6S,7R,9R)-4,4-dimethyl-3,5,8-trioxatricyclo[5.2.1.02,6]decan-9-yl]-3-methylbutan-1-one
PubChem CID10634701
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name1-[(1S,2R,6S,7R,9R)-4,4-dimethyl-3,5,8-trioxatricyclo[5.2.1.02,6]decan-9-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)[C@@H]1O[C@@H]2C[C@H]1[C@H]1OC(C)(C)O[C@H]12
InChIInChI=1S/C14H22O4/c1-7(2)5-9(15)11-8-6-10(16-11)13-12(8)17-14(3,4)18-13/h7-8,10-13H,5-6H2,1-4H3/t8-,10-,11-,12-,13+/m1/s1
InChIKeyIPMJCAOWXUSIMS-WECGXBHGSA-N
XLogP1.91
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(1S,2R,6S,7R,9R)-4,4-dimethyl-3,5,8-trioxatricyclo[5.2.1.02,6]decan-9-yl]-3-methylbutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,6S,7R,9R)-4,4-dimethyl-3,5,8-trioxatricyclo[5.2.1.02,6]decan-9-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[(1S,2R,6S,7R,9R)-4,4-dimethyl-3,5,8-trioxatricyclo[5.2.1.02,6]decan-9-yl]-3-methylbutan-1-one (CID 10634701) is 1-[(1S,2R,6S,7R,9R)-4,4-dimethyl-3,5,8-trioxatricyclo[5.2.1.02,6]decan-9-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[(1S,2R,6S,7R,9R)-4,4-dimethyl-3,5,8-trioxatricyclo[5.2.1.02,6]decan-9-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[(1S,2R,6S,7R,9R)-4,4-dimethyl-3,5,8-trioxatricyclo[5.2.1.02,6]decan-9-yl]-3-methylbutan-1-one is CC(C)CC(=O)[C@@H]1O[C@@H]2C[C@H]1[C@H]1OC(C)(C)O[C@H]12.
What is the InChIKey of 1-[(1S,2R,6S,7R,9R)-4,4-dimethyl-3,5,8-trioxatricyclo[5.2.1.02,6]decan-9-yl]-3-methylbutan-1-one?
The InChIKey is IPMJCAOWXUSIMS-WECGXBHGSA-N. The full InChI is InChI=1S/C14H22O4/c1-7(2)5-9(15)11-8-6-10(16-11)13-12(8)17-14(3,4)18-13/h7-8,10-13H,5-6H2,1-4H3/t8-,10-,11-,12-,13+/m1/s1.
What are the key properties of 1-[(1S,2R,6S,7R,9R)-4,4-dimethyl-3,5,8-trioxatricyclo[5.2.1.02,6]decan-9-yl]-3-methylbutan-1-one?
1-[(1S,2R,6S,7R,9R)-4,4-dimethyl-3,5,8-trioxatricyclo[5.2.1.02,6]decan-9-yl]-3-methylbutan-1-one has a molecular weight of 254.33 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,6S,7R,9R)-4,4-dimethyl-3,5,8-trioxatricyclo[5.2.1.02,6]decan-9-yl]-3-methylbutan-1-one is sourced from PubChem (CID 10634701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).