(1S,8R,9R,10S,12S)-9-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-4-en-3-one

C21H28O5 — CID 162912659

IUPAC(1S,8R,9R,10S,12S)-9-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-4-en-3-one
SMILESCO[C@@H]1C=C(CC[C@@]2(C)[C@H]3CCC=C4C(=O)O[C@@H](C[C@@H]2C)[C@]43C)C(=O)O1
InChIInChI=1S/C21H28O5/c1-12-10-16-21(3)14(19(23)25-16)6-5-7-15(21)20(12,2)9-8-13-11-17(24-4)26-18(13)22/h6,11-12,15-17H,5,7-10H2,1-4H3/t12-,15+,16-,17-,20+,21+/m0/s1
InChIKeyCLPKJMFRRPJXHG-ODIGRXASSA-N
MW360.45 g/mol
LogP3.54
Rot. Bonds4

About (1S,8R,9R,10S,12S)-9-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-4-en-3-one

(1S,8R,9R,10S,12S)-9-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-4-en-3-one (PubChem CID 162912659) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is (1S,8R,9R,10S,12S)-9-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-4-en-3-one.

Molecular Properties

Compound Name(1S,8R,9R,10S,12S)-9-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-4-en-3-one
PubChem CID162912659
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Name(1S,8R,9R,10S,12S)-9-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-4-en-3-one
SMILESCO[C@@H]1C=C(CC[C@@]2(C)[C@H]3CCC=C4C(=O)O[C@@H](C[C@@H]2C)[C@]43C)C(=O)O1
InChIInChI=1S/C21H28O5/c1-12-10-16-21(3)14(19(23)25-16)6-5-7-15(21)20(12,2)9-8-13-11-17(24-4)26-18(13)22/h6,11-12,15-17H,5,7-10H2,1-4H3/t12-,15+,16-,17-,20+,21+/m0/s1
InChIKeyCLPKJMFRRPJXHG-ODIGRXASSA-N
XLogP3.54
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,8R,9R,10S,12S)-9-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-4-en-3-one with MolForge

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Related Compounds

methyl (4aR,5S,6R,8S,8aR)-8-hydroxy-5-[2-[(2R)-2-hydroxy-5-oxo-2H-furan-4-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
CID 162973818
(2R)-4-[2-[(1S,2S,4aS,5S,6R,7R,8aR)-6,7-dihydroxy-1,2,4a-trimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]ethyl]-2-methoxy-2H-furan-5-one
CID 38352067
1-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylic acid
CID 163072681
methyl (4aR,5S,6R,8S,8aR)-8-hydroxy-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
CID 71731348
8-hydroxy-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 72776746
5-[2-(2-hydroxy-5-oxo-2H-furan-4-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 23757213
(2S)-4-[2-[(1S,2R,4aS,5S,6R,7R,8aS)-6,7-dihydroxy-1,2,4a-trimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]ethyl]-2-hydroxy-2H-furan-5-one
CID 38352032
4-[2-[(1S,2R,4aR,8aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one
CID 171117854
[(1R,3R,4R,4aR,8aR)-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] acetate
CID 162922357
2-hydroxy-3-[2-[4-hydroxy-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one
CID 74317539
(4aS,7R,8R,8aS)-8-[2-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]ethyl]-7,8-dimethyl-4-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-1,2,5,6,7,8a-hexahydronaphthalene-4a-carboxylic acid
CID 163190030
(4aR,5S,6S,8S,8aR)-8-hydroxy-5-[2-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 51694037

Frequently Asked Questions

What is the IUPAC name of (1S,8R,9R,10S,12S)-9-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-4-en-3-one?
The IUPAC name of (1S,8R,9R,10S,12S)-9-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-4-en-3-one (CID 162912659) is (1S,8R,9R,10S,12S)-9-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-4-en-3-one.
What is the SMILES notation for (1S,8R,9R,10S,12S)-9-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-4-en-3-one?
The canonical SMILES for (1S,8R,9R,10S,12S)-9-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-4-en-3-one is CO[C@@H]1C=C(CC[C@@]2(C)[C@H]3CCC=C4C(=O)O[C@@H](C[C@@H]2C)[C@]43C)C(=O)O1.
What is the InChIKey of (1S,8R,9R,10S,12S)-9-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-4-en-3-one?
The InChIKey is CLPKJMFRRPJXHG-ODIGRXASSA-N. The full InChI is InChI=1S/C21H28O5/c1-12-10-16-21(3)14(19(23)25-16)6-5-7-15(21)20(12,2)9-8-13-11-17(24-4)26-18(13)22/h6,11-12,15-17H,5,7-10H2,1-4H3/t12-,15+,16-,17-,20+,21+/m0/s1.
What are the key properties of (1S,8R,9R,10S,12S)-9-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-4-en-3-one?
(1S,8R,9R,10S,12S)-9-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-4-en-3-one has a molecular weight of 360.45 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,9R,10S,12S)-9-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-4-en-3-one is sourced from PubChem (CID 162912659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).