(1R,5S)-4,4-diethyl-5,7,7-trimethyl-3,6-dioxabicyclo[3.2.2]nonan-2-one

C14H24O3 — CID 98102820

IUPAC(1R,5S)-4,4-diethyl-5,7,7-trimethyl-3,6-dioxabicyclo[3.2.2]nonan-2-one
SMILESCCC1(CC)OC(=O)[C@@H]2CC[C@]1(C)OC2(C)C
InChIInChI=1S/C14H24O3/c1-6-14(7-2)13(5)9-8-10(11(15)16-14)12(3,4)17-13/h10H,6-9H2,1-5H3/t10-,13-/m0/s1
InChIKeyKUKLXHIEEMLYOX-GWCFXTLKSA-N
MW240.34 g/mol
LogP3.07
Rot. Bonds2

About (1R,5S)-4,4-diethyl-5,7,7-trimethyl-3,6-dioxabicyclo[3.2.2]nonan-2-one

(1R,5S)-4,4-diethyl-5,7,7-trimethyl-3,6-dioxabicyclo[3.2.2]nonan-2-one (PubChem CID 98102820) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is (1R,5S)-4,4-diethyl-5,7,7-trimethyl-3,6-dioxabicyclo[3.2.2]nonan-2-one.

Molecular Properties

Compound Name(1R,5S)-4,4-diethyl-5,7,7-trimethyl-3,6-dioxabicyclo[3.2.2]nonan-2-one
PubChem CID98102820
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name(1R,5S)-4,4-diethyl-5,7,7-trimethyl-3,6-dioxabicyclo[3.2.2]nonan-2-one
SMILESCCC1(CC)OC(=O)[C@@H]2CC[C@]1(C)OC2(C)C
InChIInChI=1S/C14H24O3/c1-6-14(7-2)13(5)9-8-10(11(15)16-14)12(3,4)17-13/h10H,6-9H2,1-5H3/t10-,13-/m0/s1
InChIKeyKUKLXHIEEMLYOX-GWCFXTLKSA-N
XLogP3.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,5S)-4,4-diethyl-5,7,7-trimethyl-3,6-dioxabicyclo[3.2.2]nonan-2-one with MolForge

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Related Compounds

5,7,7-trimethyl-4,4-diphenyl-3,6-dioxabicyclo[3.2.2]nonan-2-one
CID 2750548
(1R,4S,7R)-1-methylspiro[2-oxabicyclo[2.2.1]heptane-7,2'-cycloheptane]-1',3-dione
CID 102473471
3-acetyl-5,5-diethyl-4,4-dimethyloxolan-2-one
CID 10560499
(3R,4R)-3-chloro-4-ethyl-4-methyloxetan-2-one
CID 130935409
(1R,4E,5S)-4-(hydroxymethylidene)-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one
CID 45098826
(1R,3S,6R,10R)-6,10-dimethyl-5,11-dioxatricyclo[4.3.2.03,10]undecan-4-one
CID 177482890
2-[(3aR,4R,6aR)-3a,6a-dimethyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-4-yl]acetic acid
CID 99985601
1,4-dimethyl-5,10-dioxatricyclo[5.3.0.04,8]decane-6,9-dione
CID 3076047
(4R,7S,12R)-4,8,8,12-tetramethyl-3,9-dioxa-1-azatricyclo[5.4.1.04,12]dodecan-2-one
CID 7106886
3,6-dimethyl-6-propan-2-yloxan-2-one
CID 140976692
(3aS,4R,7S,7aR)-2-[3-[(3aS,4R,7S,7aR)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]propyl]-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 102145861
4,4-diethyl-3-methyloxetan-2-one
CID 10997137

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-4,4-diethyl-5,7,7-trimethyl-3,6-dioxabicyclo[3.2.2]nonan-2-one?
The IUPAC name of (1R,5S)-4,4-diethyl-5,7,7-trimethyl-3,6-dioxabicyclo[3.2.2]nonan-2-one (CID 98102820) is (1R,5S)-4,4-diethyl-5,7,7-trimethyl-3,6-dioxabicyclo[3.2.2]nonan-2-one.
What is the SMILES notation for (1R,5S)-4,4-diethyl-5,7,7-trimethyl-3,6-dioxabicyclo[3.2.2]nonan-2-one?
The canonical SMILES for (1R,5S)-4,4-diethyl-5,7,7-trimethyl-3,6-dioxabicyclo[3.2.2]nonan-2-one is CCC1(CC)OC(=O)[C@@H]2CC[C@]1(C)OC2(C)C.
What is the InChIKey of (1R,5S)-4,4-diethyl-5,7,7-trimethyl-3,6-dioxabicyclo[3.2.2]nonan-2-one?
The InChIKey is KUKLXHIEEMLYOX-GWCFXTLKSA-N. The full InChI is InChI=1S/C14H24O3/c1-6-14(7-2)13(5)9-8-10(11(15)16-14)12(3,4)17-13/h10H,6-9H2,1-5H3/t10-,13-/m0/s1.
What are the key properties of (1R,5S)-4,4-diethyl-5,7,7-trimethyl-3,6-dioxabicyclo[3.2.2]nonan-2-one?
(1R,5S)-4,4-diethyl-5,7,7-trimethyl-3,6-dioxabicyclo[3.2.2]nonan-2-one has a molecular weight of 240.34 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-4,4-diethyl-5,7,7-trimethyl-3,6-dioxabicyclo[3.2.2]nonan-2-one is sourced from PubChem (CID 98102820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).