(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

C22H28O7 — CID 162996910

IUPAC(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
SMILESCCO[C@@]1(C2=CC(=O)O[C@H]2O)C[C@]2(C)[C@@H](C)C[C@H]3OC(=O)C4=CCC[C@]2(O1)[C@]43C
InChIInChI=1S/C22H28O7/c1-5-26-21(14-10-16(23)28-18(14)25)11-19(3)12(2)9-15-20(4)13(17(24)27-15)7-6-8-22(19,20)29-21/h7,10,12,15,18,25H,5-6,8-9,11H2,1-4H3/t12-,15+,18+,19+,20+,21-,22+/m0/s1
InChIKeyTXZDIEFWSLOYAP-ZJQYTSROSA-N
MW404.46 g/mol
LogP2.38
Rot. Bonds3

About (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

(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 (PubChem CID 162996910) has the molecular formula C22H28O7 and a molecular weight of 404.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162996910
Molecular FormulaC22H28O7
Molecular Weight404.46 g/mol
Exact Mass404.18
IUPAC Name(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
SMILESCCO[C@@]1(C2=CC(=O)O[C@H]2O)C[C@]2(C)[C@@H](C)C[C@H]3OC(=O)C4=CCC[C@]2(O1)[C@]43C
InChIInChI=1S/C22H28O7/c1-5-26-21(14-10-16(23)28-18(14)25)11-19(3)12(2)9-15-20(4)13(17(24)27-15)7-6-8-22(19,20)29-21/h7,10,12,15,18,25H,5-6,8-9,11H2,1-4H3/t12-,15+,18+,19+,20+,21-,22+/m0/s1
InChIKeyTXZDIEFWSLOYAP-ZJQYTSROSA-N
XLogP2.38
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

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
(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
[(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
[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
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
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
(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
(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
3-ethoxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-5-one
CID 162860169
(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
ethyl (1R,6S,7R,9R,10S)-7-hydroxy-10-(hydroxymethyl)-6,10-dimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-2-carboxylate
CID 101166491

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCO[C@@]1(C2=CC(=O)O[C@H]2O)C[C@]2(C)[C@@H](C)C[C@H]3OC(=O)C4=CCC[C@]2(O1)[C@]43C.
What is the InChIKey of (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?
The InChIKey is TXZDIEFWSLOYAP-ZJQYTSROSA-N. The full InChI is InChI=1S/C22H28O7/c1-5-26-21(14-10-16(23)28-18(14)25)11-19(3)12(2)9-15-20(4)13(17(24)27-15)7-6-8-22(19,20)29-21/h7,10,12,15,18,25H,5-6,8-9,11H2,1-4H3/t12-,15+,18+,19+,20+,21-,22+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 404.46 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162996910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).