(1S,8S,10R,12R)-10-[(2S)-2-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-2,3-dihydrofuran-4-yl]-10,12-dimethyl-2,9-dioxatricyclo[6.3.1.04,12]dodec-4-en-3-one

C20H22O7 — CID 162869866

IUPAC(1S,8S,10R,12R)-10-[(2S)-2-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-2,3-dihydrofuran-4-yl]-10,12-dimethyl-2,9-dioxatricyclo[6.3.1.04,12]dodec-4-en-3-one
SMILESC[C@@]12C3=CCC[C@@H]1O[C@@](C)(C1=CO[C@H](C4=C[C@@H](O)OC4=O)C1)C[C@@H]2OC3=O
InChIInChI=1S/C20H22O7/c1-19(10-6-13(24-9-10)11-7-16(21)26-17(11)22)8-15-20(2)12(18(23)25-15)4-3-5-14(20)27-19/h4,7,9,13-16,21H,3,5-6,8H2,1-2H3/t13-,14-,15-,16-,19+,20+/m0/s1
InChIKeyOJKIKHBORZQLIE-PSJNWGMYSA-N
MW374.39 g/mol
LogP1.66
Rot. Bonds2

About (1S,8S,10R,12R)-10-[(2S)-2-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-2,3-dihydrofuran-4-yl]-10,12-dimethyl-2,9-dioxatricyclo[6.3.1.04,12]dodec-4-en-3-one

(1S,8S,10R,12R)-10-[(2S)-2-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-2,3-dihydrofuran-4-yl]-10,12-dimethyl-2,9-dioxatricyclo[6.3.1.04,12]dodec-4-en-3-one (PubChem CID 162869866) has the molecular formula C20H22O7 and a molecular weight of 374.39 g/mol. Its IUPAC name is (1S,8S,10R,12R)-10-[(2S)-2-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-2,3-dihydrofuran-4-yl]-10,12-dimethyl-2,9-dioxatricyclo[6.3.1.04,12]dodec-4-en-3-one.

Molecular Properties

Compound Name(1S,8S,10R,12R)-10-[(2S)-2-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-2,3-dihydrofuran-4-yl]-10,12-dimethyl-2,9-dioxatricyclo[6.3.1.04,12]dodec-4-en-3-one
PubChem CID162869866
Molecular FormulaC20H22O7
Molecular Weight374.39 g/mol
Exact Mass374.14
IUPAC Name(1S,8S,10R,12R)-10-[(2S)-2-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-2,3-dihydrofuran-4-yl]-10,12-dimethyl-2,9-dioxatricyclo[6.3.1.04,12]dodec-4-en-3-one
SMILESC[C@@]12C3=CCC[C@@H]1O[C@@](C)(C1=CO[C@H](C4=C[C@@H](O)OC4=O)C1)C[C@@H]2OC3=O
InChIInChI=1S/C20H22O7/c1-19(10-6-13(24-9-10)11-7-16(21)26-17(11)22)8-15-20(2)12(18(23)25-15)4-3-5-14(20)27-19/h4,7,9,13-16,21H,3,5-6,8H2,1-2H3/t13-,14-,15-,16-,19+,20+/m0/s1
InChIKeyOJKIKHBORZQLIE-PSJNWGMYSA-N
XLogP1.66
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,8S,10R,12R)-10-[(2S)-2-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-2,3-dihydrofuran-4-yl]-10,12-dimethyl-2,9-dioxatricyclo[6.3.1.04,12]dodec-4-en-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,8S,10R,12R)-10-[(2S)-2-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-2,3-dihydrofuran-4-yl]-10,12-dimethyl-2,9-dioxatricyclo[6.3.1.04,12]dodec-4-en-3-one?
The IUPAC name of (1S,8S,10R,12R)-10-[(2S)-2-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-2,3-dihydrofuran-4-yl]-10,12-dimethyl-2,9-dioxatricyclo[6.3.1.04,12]dodec-4-en-3-one (CID 162869866) is (1S,8S,10R,12R)-10-[(2S)-2-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-2,3-dihydrofuran-4-yl]-10,12-dimethyl-2,9-dioxatricyclo[6.3.1.04,12]dodec-4-en-3-one.
What is the SMILES notation for (1S,8S,10R,12R)-10-[(2S)-2-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-2,3-dihydrofuran-4-yl]-10,12-dimethyl-2,9-dioxatricyclo[6.3.1.04,12]dodec-4-en-3-one?
The canonical SMILES for (1S,8S,10R,12R)-10-[(2S)-2-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-2,3-dihydrofuran-4-yl]-10,12-dimethyl-2,9-dioxatricyclo[6.3.1.04,12]dodec-4-en-3-one is C[C@@]12C3=CCC[C@@H]1O[C@@](C)(C1=CO[C@H](C4=C[C@@H](O)OC4=O)C1)C[C@@H]2OC3=O.
What is the InChIKey of (1S,8S,10R,12R)-10-[(2S)-2-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-2,3-dihydrofuran-4-yl]-10,12-dimethyl-2,9-dioxatricyclo[6.3.1.04,12]dodec-4-en-3-one?
The InChIKey is OJKIKHBORZQLIE-PSJNWGMYSA-N. The full InChI is InChI=1S/C20H22O7/c1-19(10-6-13(24-9-10)11-7-16(21)26-17(11)22)8-15-20(2)12(18(23)25-15)4-3-5-14(20)27-19/h4,7,9,13-16,21H,3,5-6,8H2,1-2H3/t13-,14-,15-,16-,19+,20+/m0/s1.
What are the key properties of (1S,8S,10R,12R)-10-[(2S)-2-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-2,3-dihydrofuran-4-yl]-10,12-dimethyl-2,9-dioxatricyclo[6.3.1.04,12]dodec-4-en-3-one?
(1S,8S,10R,12R)-10-[(2S)-2-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-2,3-dihydrofuran-4-yl]-10,12-dimethyl-2,9-dioxatricyclo[6.3.1.04,12]dodec-4-en-3-one has a molecular weight of 374.39 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S,10R,12R)-10-[(2S)-2-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-2,3-dihydrofuran-4-yl]-10,12-dimethyl-2,9-dioxatricyclo[6.3.1.04,12]dodec-4-en-3-one is sourced from PubChem (CID 162869866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).