1-[(1S,6S,8R,9R,10R)-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]propan-2-one

C15H24O3 — CID 122434780

IUPAC1-[(1S,6S,8R,9R,10R)-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]propan-2-one
SMILESCC(=O)CC1CC[C@@H]2O[C@@H]3C[C@]2(C[C@@H](C)[C@H]3C)O1
InChIInChI=1S/C15H24O3/c1-9-7-15-8-13(11(9)3)17-14(15)5-4-12(18-15)6-10(2)16/h9,11-14H,4-8H2,1-3H3/t9-,11-,12?,13-,14+,15+/m1/s1
InChIKeyHYODWPNGXURAEH-FPCZVQLFSA-N
MW252.35 g/mol
LogP2.72
Rot. Bonds2

About 1-[(1S,6S,8R,9R,10R)-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]propan-2-one

1-[(1S,6S,8R,9R,10R)-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]propan-2-one (PubChem CID 122434780) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 1-[(1S,6S,8R,9R,10R)-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[(1S,6S,8R,9R,10R)-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]propan-2-one
PubChem CID122434780
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name1-[(1S,6S,8R,9R,10R)-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]propan-2-one
SMILESCC(=O)CC1CC[C@@H]2O[C@@H]3C[C@]2(C[C@@H](C)[C@H]3C)O1
InChIInChI=1S/C15H24O3/c1-9-7-15-8-13(11(9)3)17-14(15)5-4-12(18-15)6-10(2)16/h9,11-14H,4-8H2,1-3H3/t9-,11-,12?,13-,14+,15+/m1/s1
InChIKeyHYODWPNGXURAEH-FPCZVQLFSA-N
XLogP2.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(1S,6S,8R,9R,10R)-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]propan-2-one with MolForge

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Related Compounds

1-[(1S,3R,6S,8R,10R)-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]propan-2-one
CID 134238063
(1S,3S,6S,8S,10R)-9,10-dimethyl-3-propyl-2,7-dioxatricyclo[6.3.1.01,6]dodecane
CID 58077834
(1S,5S,7R,9R)-8,9-dimethyl-2,6-dioxatricyclo[5.3.1.01,5]undecan-3-ol
CID 134238067
methyl 2-[(1S,3R,6S,8R,9R,11R)-2,7-dioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]acetate
CID 135242532
methyl 2-[(1R,3R,6S,8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]acetate;2-[(1R,3R,6S,8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]ethanol
CID 157377235
methyl 2-[(3R,7S,8R,10S,13R)-spiro[4,6,9,14-tetraoxatetracyclo[6.6.1.01,10.03,7]pentadecane-5,1'-cyclohexane]-13-yl]acetate
CID 135242645
2-[(8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]ethanol
CID 88566895
1-[(2S,5R)-5-methyloxolan-2-yl]propan-2-one
CID 45085675
(1R,3R)-3-(2-methylbuta-2,3-dienyl)-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-9-ol
CID 145435269
[(8R,9S)-10-bromo-3-(2-cyanoethyl)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-9-yl] acetate
CID 89180523
[(1R,3S,8R,9S,10S)-10-bromo-3-(2-cyanoethyl)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-9-yl] acetate
CID 139377396
[(3R,6S,8R,9S,10S)-10-bromo-3-(2-isocyanoethyl)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-9-yl] acetate
CID 140685395

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,6S,8R,9R,10R)-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]propan-2-one?
The IUPAC name of 1-[(1S,6S,8R,9R,10R)-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]propan-2-one (CID 122434780) is 1-[(1S,6S,8R,9R,10R)-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]propan-2-one.
What is the SMILES notation for 1-[(1S,6S,8R,9R,10R)-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]propan-2-one?
The canonical SMILES for 1-[(1S,6S,8R,9R,10R)-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]propan-2-one is CC(=O)CC1CC[C@@H]2O[C@@H]3C[C@]2(C[C@@H](C)[C@H]3C)O1.
What is the InChIKey of 1-[(1S,6S,8R,9R,10R)-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]propan-2-one?
The InChIKey is HYODWPNGXURAEH-FPCZVQLFSA-N. The full InChI is InChI=1S/C15H24O3/c1-9-7-15-8-13(11(9)3)17-14(15)5-4-12(18-15)6-10(2)16/h9,11-14H,4-8H2,1-3H3/t9-,11-,12?,13-,14+,15+/m1/s1.
What are the key properties of 1-[(1S,6S,8R,9R,10R)-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]propan-2-one?
1-[(1S,6S,8R,9R,10R)-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]propan-2-one has a molecular weight of 252.35 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,6S,8R,9R,10R)-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]propan-2-one is sourced from PubChem (CID 122434780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).