(1R,2S,3R,6S,7S)-2,3,7-trimethyl-2-(3-oxobutyl)-11-oxatricyclo[5.3.2.01,6]dodecan-12-one

C18H28O3 — CID 11254839

IUPAC(1R,2S,3R,6S,7S)-2,3,7-trimethyl-2-(3-oxobutyl)-11-oxatricyclo[5.3.2.01,6]dodecan-12-one
SMILESCC(=O)CC[C@@]1(C)[C@H](C)CC[C@H]2[C@]3(C)CCC[C@@]21OC3=O
InChIInChI=1S/C18H28O3/c1-12-6-7-14-16(3)9-5-10-18(14,21-15(16)20)17(12,4)11-8-13(2)19/h12,14H,5-11H2,1-4H3/t12-,14+,16+,17+,18-/m1/s1
InChIKeyGXOUDYPWOGQLSX-SHAWWILOSA-N
MW292.42 g/mol
LogP3.89
Rot. Bonds3

About (1R,2S,3R,6S,7S)-2,3,7-trimethyl-2-(3-oxobutyl)-11-oxatricyclo[5.3.2.01,6]dodecan-12-one

(1R,2S,3R,6S,7S)-2,3,7-trimethyl-2-(3-oxobutyl)-11-oxatricyclo[5.3.2.01,6]dodecan-12-one (PubChem CID 11254839) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is (1R,2S,3R,6S,7S)-2,3,7-trimethyl-2-(3-oxobutyl)-11-oxatricyclo[5.3.2.01,6]dodecan-12-one.

Molecular Properties

Compound Name(1R,2S,3R,6S,7S)-2,3,7-trimethyl-2-(3-oxobutyl)-11-oxatricyclo[5.3.2.01,6]dodecan-12-one
PubChem CID11254839
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name(1R,2S,3R,6S,7S)-2,3,7-trimethyl-2-(3-oxobutyl)-11-oxatricyclo[5.3.2.01,6]dodecan-12-one
SMILESCC(=O)CC[C@@]1(C)[C@H](C)CC[C@H]2[C@]3(C)CCC[C@@]21OC3=O
InChIInChI=1S/C18H28O3/c1-12-6-7-14-16(3)9-5-10-18(14,21-15(16)20)17(12,4)11-8-13(2)19/h12,14H,5-11H2,1-4H3/t12-,14+,16+,17+,18-/m1/s1
InChIKeyGXOUDYPWOGQLSX-SHAWWILOSA-N
XLogP3.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,2S,3R,6S,7S)-2,3,7-trimethyl-2-(3-oxobutyl)-11-oxatricyclo[5.3.2.01,6]dodecan-12-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,6R,6aS)-3,3,6-trimethyl-6a-(3-oxobutyl)-3a,4,5,6-tetrahydrocyclopenta[c]furan-1-one
CID 23253114
3-[(1R,2S,6R,7R,8R)-8-acetyloxy-2,3,7-trimethyl-12-oxo-11-oxatricyclo[5.3.2.01,6]dodecan-2-yl]propyl acetate
CID 135038537
(1S,2R,11R)-2,11-dimethyl-5-propan-2-yl-15-oxatetracyclo[9.3.2.01,10.02,7]hexadecan-16-one
CID 10638244
(1S,2R,5R,7S,10R,11R)-2,11-dimethyl-5-propan-2-yl-15-oxatetracyclo[9.3.2.01,10.02,7]hexadecan-16-one
CID 165367123
(1S,2S,5S,6R,8R,11R,12R)-5-hydroxy-6-(hydroxymethyl)-2,12-dimethyl-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecane-7,17-dione
CID 10405464
2,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one
CID 536789
(1S,2S,8S,11R,12R)-2,12-dimethyl-6-methylidene-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecan-17-one
CID 102117176
(1S,2S,6R,8R,9R,11R,12R)-6,9-dihydroxy-2,6,12-trimethyl-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecan-17-one
CID 5458682
6-hydroxy-5,6,8,12-tetramethyl-14-oxatetracyclo[10.3.3.01,11.02,8]octadecan-13-one
CID 162818711
2-nitro-2-(3-oxobutyl)cycloheptan-1-one
CID 11436099
6-methyl-3-methylidene-6-(4-oxopentyl)-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one
CID 85264591
2-methyl-2-(4-oxopentyl)cyclohexane-1,3-dione
CID 18348313

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,6S,7S)-2,3,7-trimethyl-2-(3-oxobutyl)-11-oxatricyclo[5.3.2.01,6]dodecan-12-one?
The IUPAC name of (1R,2S,3R,6S,7S)-2,3,7-trimethyl-2-(3-oxobutyl)-11-oxatricyclo[5.3.2.01,6]dodecan-12-one (CID 11254839) is (1R,2S,3R,6S,7S)-2,3,7-trimethyl-2-(3-oxobutyl)-11-oxatricyclo[5.3.2.01,6]dodecan-12-one.
What is the SMILES notation for (1R,2S,3R,6S,7S)-2,3,7-trimethyl-2-(3-oxobutyl)-11-oxatricyclo[5.3.2.01,6]dodecan-12-one?
The canonical SMILES for (1R,2S,3R,6S,7S)-2,3,7-trimethyl-2-(3-oxobutyl)-11-oxatricyclo[5.3.2.01,6]dodecan-12-one is CC(=O)CC[C@@]1(C)[C@H](C)CC[C@H]2[C@]3(C)CCC[C@@]21OC3=O.
What is the InChIKey of (1R,2S,3R,6S,7S)-2,3,7-trimethyl-2-(3-oxobutyl)-11-oxatricyclo[5.3.2.01,6]dodecan-12-one?
The InChIKey is GXOUDYPWOGQLSX-SHAWWILOSA-N. The full InChI is InChI=1S/C18H28O3/c1-12-6-7-14-16(3)9-5-10-18(14,21-15(16)20)17(12,4)11-8-13(2)19/h12,14H,5-11H2,1-4H3/t12-,14+,16+,17+,18-/m1/s1.
What are the key properties of (1R,2S,3R,6S,7S)-2,3,7-trimethyl-2-(3-oxobutyl)-11-oxatricyclo[5.3.2.01,6]dodecan-12-one?
(1R,2S,3R,6S,7S)-2,3,7-trimethyl-2-(3-oxobutyl)-11-oxatricyclo[5.3.2.01,6]dodecan-12-one has a molecular weight of 292.42 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,6S,7S)-2,3,7-trimethyl-2-(3-oxobutyl)-11-oxatricyclo[5.3.2.01,6]dodecan-12-one is sourced from PubChem (CID 11254839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).