3-(2-hydroxy-5-oxo-2H-furan-3-yl)-3-methoxy-5,6,15-trimethyl-2,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadec-11-en-10-one

C21H26O7 — CID 162913094

IUPAC3-(2-hydroxy-5-oxo-2H-furan-3-yl)-3-methoxy-5,6,15-trimethyl-2,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadec-11-en-10-one
SMILESCOC1(C2=CC(=O)OC2O)CC2(C)C(C)CC3OC(=O)C4=CCCC2(O1)C43C
InChIInChI=1S/C21H26O7/c1-11-8-14-19(3)12(16(23)26-14)6-5-7-21(19)18(11,2)10-20(25-4,28-21)13-9-15(22)27-17(13)24/h6,9,11,14,17,24H,5,7-8,10H2,1-4H3
InChIKeyBRICYYVBYCCOCH-UHFFFAOYSA-N
MW390.43 g/mol
LogP1.99
Rot. Bonds2

About 3-(2-hydroxy-5-oxo-2H-furan-3-yl)-3-methoxy-5,6,15-trimethyl-2,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadec-11-en-10-one

3-(2-hydroxy-5-oxo-2H-furan-3-yl)-3-methoxy-5,6,15-trimethyl-2,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadec-11-en-10-one (PubChem CID 162913094) has the molecular formula C21H26O7 and a molecular weight of 390.43 g/mol. Its IUPAC name is 3-(2-hydroxy-5-oxo-2H-furan-3-yl)-3-methoxy-5,6,15-trimethyl-2,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadec-11-en-10-one.

Molecular Properties

Compound Name3-(2-hydroxy-5-oxo-2H-furan-3-yl)-3-methoxy-5,6,15-trimethyl-2,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadec-11-en-10-one
PubChem CID162913094
Molecular FormulaC21H26O7
Molecular Weight390.43 g/mol
Exact Mass390.17
IUPAC Name3-(2-hydroxy-5-oxo-2H-furan-3-yl)-3-methoxy-5,6,15-trimethyl-2,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadec-11-en-10-one
SMILESCOC1(C2=CC(=O)OC2O)CC2(C)C(C)CC3OC(=O)C4=CCCC2(O1)C43C
InChIInChI=1S/C21H26O7/c1-11-8-14-19(3)12(16(23)26-14)6-5-7-21(19)18(11,2)10-20(25-4,28-21)13-9-15(22)27-17(13)24/h6,9,11,14,17,24H,5,7-8,10H2,1-4H3
InChIKeyBRICYYVBYCCOCH-UHFFFAOYSA-N
XLogP1.99
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(2-hydroxy-5-oxo-2H-furan-3-yl)-3-methoxy-5,6,15-trimethyl-2,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadec-11-en-10-one with MolForge

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Related Compounds

(1R,3S,5R,6S,8R,15R)-3-ethoxy-3-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]-5,6,15-trimethyl-2,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadec-11-en-10-one
CID 162996910
(1R,5R,6S,8R,15R)-5,6,15-trimethyl-2,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadec-11-ene-3,10-dione
CID 162891457
(1S,2S,7R,9R,17R)-14-(hydroxymethyl)-4,15-dimethoxy-2,17-dimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,12,14-triene-3,11,16-trione
CID 127042443
3-[2-[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one
CID 11723434
3-[2-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)ethyl]-2-hydroxy-2H-furan-5-one
CID 14487070
(5S,8aR)-1-hydroxy-5,8a-dimethyl-5,6,7,8-tetrahydro-1H-isochromen-3-one
CID 14021015
(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
(5R,6aR,7S,8S,10aR)-5-hydroxy-7-[2-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]ethyl]-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one
CID 95790231
[4-hydroxy-4-[2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 162868301
(1S,2S,4R,10R,11S,15S)-11-hydroxy-4-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]-2,10-dimethyl-5,13-dioxatetracyclo[8.6.0.02,7.011,15]hexadec-7-ene-6,12-dione
CID 155512126
[(1S,3S,4S,4aR,8aR)-4-hydroxy-4-[2-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]ethyl]-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 162868303
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

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-5-oxo-2H-furan-3-yl)-3-methoxy-5,6,15-trimethyl-2,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadec-11-en-10-one?
The IUPAC name of 3-(2-hydroxy-5-oxo-2H-furan-3-yl)-3-methoxy-5,6,15-trimethyl-2,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadec-11-en-10-one (CID 162913094) is 3-(2-hydroxy-5-oxo-2H-furan-3-yl)-3-methoxy-5,6,15-trimethyl-2,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadec-11-en-10-one.
What is the SMILES notation for 3-(2-hydroxy-5-oxo-2H-furan-3-yl)-3-methoxy-5,6,15-trimethyl-2,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadec-11-en-10-one?
The canonical SMILES for 3-(2-hydroxy-5-oxo-2H-furan-3-yl)-3-methoxy-5,6,15-trimethyl-2,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadec-11-en-10-one is COC1(C2=CC(=O)OC2O)CC2(C)C(C)CC3OC(=O)C4=CCCC2(O1)C43C.
What is the InChIKey of 3-(2-hydroxy-5-oxo-2H-furan-3-yl)-3-methoxy-5,6,15-trimethyl-2,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadec-11-en-10-one?
The InChIKey is BRICYYVBYCCOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O7/c1-11-8-14-19(3)12(16(23)26-14)6-5-7-21(19)18(11,2)10-20(25-4,28-21)13-9-15(22)27-17(13)24/h6,9,11,14,17,24H,5,7-8,10H2,1-4H3.
What are the key properties of 3-(2-hydroxy-5-oxo-2H-furan-3-yl)-3-methoxy-5,6,15-trimethyl-2,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadec-11-en-10-one?
3-(2-hydroxy-5-oxo-2H-furan-3-yl)-3-methoxy-5,6,15-trimethyl-2,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadec-11-en-10-one has a molecular weight of 390.43 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-5-oxo-2H-furan-3-yl)-3-methoxy-5,6,15-trimethyl-2,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadec-11-en-10-one is sourced from PubChem (CID 162913094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).