(1S,4R,8S)-4,8-dimethyl-2-oxatricyclo[6.3.1.04,12]dodecane-3,9-dione

C13H18O3 — CID 177420299

IUPAC(1S,4R,8S)-4,8-dimethyl-2-oxatricyclo[6.3.1.04,12]dodecane-3,9-dione
SMILESC[C@]12CCC[C@]3(C)C(=O)CCC(OC1=O)C23
InChIInChI=1S/C13H18O3/c1-12-6-3-7-13(2)10(12)8(16-11(13)15)4-5-9(12)14/h8,10H,3-7H2,1-2H3/t8?,10?,12-,13-/m1/s1
InChIKeyXTJJTLANSBISTB-QQMVOMFOSA-N
MW222.28 g/mol
LogP2.09
Rot. Bonds

About (1S,4R,8S)-4,8-dimethyl-2-oxatricyclo[6.3.1.04,12]dodecane-3,9-dione

(1S,4R,8S)-4,8-dimethyl-2-oxatricyclo[6.3.1.04,12]dodecane-3,9-dione (PubChem CID 177420299) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (1S,4R,8S)-4,8-dimethyl-2-oxatricyclo[6.3.1.04,12]dodecane-3,9-dione.

Molecular Properties

Compound Name(1S,4R,8S)-4,8-dimethyl-2-oxatricyclo[6.3.1.04,12]dodecane-3,9-dione
PubChem CID177420299
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(1S,4R,8S)-4,8-dimethyl-2-oxatricyclo[6.3.1.04,12]dodecane-3,9-dione
SMILESC[C@]12CCC[C@]3(C)C(=O)CCC(OC1=O)C23
InChIInChI=1S/C13H18O3/c1-12-6-3-7-13(2)10(12)8(16-11(13)15)4-5-9(12)14/h8,10H,3-7H2,1-2H3/t8?,10?,12-,13-/m1/s1
InChIKeyXTJJTLANSBISTB-QQMVOMFOSA-N
XLogP2.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,4R,8S)-4,8-dimethyl-2-oxatricyclo[6.3.1.04,12]dodecane-3,9-dione with MolForge

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Related Compounds

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CID 13215924
(6aS,9aS,9bS)-6a-methyl-2,4a,5,6,8,9,9a,9b-octahydro-1H-cyclopenta[f]chromene-3,7-dione
CID 129079988
(4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
CID 11041651
3a-methyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one
CID 557031
(8R,9S,10R,13S,14S)-4,4,10,13-tetramethyl-2,3,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 141235300
(1aR,4aS,7S,7aS,7bS)-7-hydroxy-1,1,4a,7-tetramethyl-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-4-one
CID 7099861
(1S,2S,5S,8S,9S,10R,13R,17S)-9-hydroxy-1,5,13-trimethyl-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecane-6,12-dione
CID 23252142
(2R,4aS)-2,4a-dimethyl-2,3,4,6,7,7a-hexahydrocyclopenta[b]pyran-5-one
CID 143295231
(4aR,6aS,9aS,9bS)-3-hydroxy-6a-methyl-1,2,3,4a,5,6,8,9,9a,9b-decahydrocyclopenta[f]chromen-7-one
CID 10998665
5,5,9-trimethyl-17-methylidene-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecane-10,16-dione
CID 163052777
(1R,2R,5R,9S,12R,15S,19R)-1,5,15-trimethyl-8,13-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-10-en-14-one
CID 132604961
CID 46883183
CID 46883183

Frequently Asked Questions

What is the IUPAC name of (1S,4R,8S)-4,8-dimethyl-2-oxatricyclo[6.3.1.04,12]dodecane-3,9-dione?
The IUPAC name of (1S,4R,8S)-4,8-dimethyl-2-oxatricyclo[6.3.1.04,12]dodecane-3,9-dione (CID 177420299) is (1S,4R,8S)-4,8-dimethyl-2-oxatricyclo[6.3.1.04,12]dodecane-3,9-dione.
What is the SMILES notation for (1S,4R,8S)-4,8-dimethyl-2-oxatricyclo[6.3.1.04,12]dodecane-3,9-dione?
The canonical SMILES for (1S,4R,8S)-4,8-dimethyl-2-oxatricyclo[6.3.1.04,12]dodecane-3,9-dione is C[C@]12CCC[C@]3(C)C(=O)CCC(OC1=O)C23.
What is the InChIKey of (1S,4R,8S)-4,8-dimethyl-2-oxatricyclo[6.3.1.04,12]dodecane-3,9-dione?
The InChIKey is XTJJTLANSBISTB-QQMVOMFOSA-N. The full InChI is InChI=1S/C13H18O3/c1-12-6-3-7-13(2)10(12)8(16-11(13)15)4-5-9(12)14/h8,10H,3-7H2,1-2H3/t8?,10?,12-,13-/m1/s1.
What are the key properties of (1S,4R,8S)-4,8-dimethyl-2-oxatricyclo[6.3.1.04,12]dodecane-3,9-dione?
(1S,4R,8S)-4,8-dimethyl-2-oxatricyclo[6.3.1.04,12]dodecane-3,9-dione has a molecular weight of 222.28 g/mol, XLogP of 2.09, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,8S)-4,8-dimethyl-2-oxatricyclo[6.3.1.04,12]dodecane-3,9-dione is sourced from PubChem (CID 177420299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).