3-[2-[(1S,2R,4R,5S,7R,10S,11R,12S)-2,4-dihydroxy-11,12-dimethyl-3,6-dioxatetracyclo[8.4.0.01,5.05,7]tetradecan-11-yl]ethyl]-2H-furan-5-one

C20H28O6 — CID 163049296

IUPAC3-[2-[(1S,2R,4R,5S,7R,10S,11R,12S)-2,4-dihydroxy-11,12-dimethyl-3,6-dioxatetracyclo[8.4.0.01,5.05,7]tetradecan-11-yl]ethyl]-2H-furan-5-one
SMILESC[C@H]1CC[C@@]23[C@H](O)O[C@@H](O)[C@]24O[C@@H]4CC[C@H]3[C@]1(C)CCC1=CC(=O)OC1
InChIInChI=1S/C20H28O6/c1-11-5-8-19-13(18(11,2)7-6-12-9-15(21)24-10-12)3-4-14-20(19,26-14)17(23)25-16(19)22/h9,11,13-14,16-17,22-23H,3-8,10H2,1-2H3/t11-,13-,14+,16+,17+,18+,19+,20-/m0/s1
InChIKeyCYXRMZAZBZMBSL-SQEZEJOTSA-N
MW364.44 g/mol
LogP1.89
Rot. Bonds3

About 3-[2-[(1S,2R,4R,5S,7R,10S,11R,12S)-2,4-dihydroxy-11,12-dimethyl-3,6-dioxatetracyclo[8.4.0.01,5.05,7]tetradecan-11-yl]ethyl]-2H-furan-5-one

3-[2-[(1S,2R,4R,5S,7R,10S,11R,12S)-2,4-dihydroxy-11,12-dimethyl-3,6-dioxatetracyclo[8.4.0.01,5.05,7]tetradecan-11-yl]ethyl]-2H-furan-5-one (PubChem CID 163049296) has the molecular formula C20H28O6 and a molecular weight of 364.44 g/mol. Its IUPAC name is 3-[2-[(1S,2R,4R,5S,7R,10S,11R,12S)-2,4-dihydroxy-11,12-dimethyl-3,6-dioxatetracyclo[8.4.0.01,5.05,7]tetradecan-11-yl]ethyl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[2-[(1S,2R,4R,5S,7R,10S,11R,12S)-2,4-dihydroxy-11,12-dimethyl-3,6-dioxatetracyclo[8.4.0.01,5.05,7]tetradecan-11-yl]ethyl]-2H-furan-5-one
PubChem CID163049296
Molecular FormulaC20H28O6
Molecular Weight364.44 g/mol
Exact Mass364.19
IUPAC Name3-[2-[(1S,2R,4R,5S,7R,10S,11R,12S)-2,4-dihydroxy-11,12-dimethyl-3,6-dioxatetracyclo[8.4.0.01,5.05,7]tetradecan-11-yl]ethyl]-2H-furan-5-one
SMILESC[C@H]1CC[C@@]23[C@H](O)O[C@@H](O)[C@]24O[C@@H]4CC[C@H]3[C@]1(C)CCC1=CC(=O)OC1
InChIInChI=1S/C20H28O6/c1-11-5-8-19-13(18(11,2)7-6-12-9-15(21)24-10-12)3-4-14-20(19,26-14)17(23)25-16(19)22/h9,11,13-14,16-17,22-23H,3-8,10H2,1-2H3/t11-,13-,14+,16+,17+,18+,19+,20-/m0/s1
InChIKeyCYXRMZAZBZMBSL-SQEZEJOTSA-N
XLogP1.89
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-[2-[(1S,2R,4R,5S,7R,10S,11R,12S)-2,4-dihydroxy-11,12-dimethyl-3,6-dioxatetracyclo[8.4.0.01,5.05,7]tetradecan-11-yl]ethyl]-2H-furan-5-one with MolForge

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Related Compounds

[(1S,5R,7S,10S,11R,12S)-4-ethoxy-11,12-dimethyl-11-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,6-dioxatetracyclo[8.4.0.01,5.05,7]tetradecan-2-yl] acetate
CID 10812738
3-[2-[(1aR,2R,3aR,4S,5R,7aR,7bS)-2-hydroxy-4,5,7a,7b-tetramethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-4-yl]ethyl]-2H-furan-5-one
CID 162916074
(4aS,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 42433548
3-[2-[(1R,2S,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one
CID 122398232
3-[2-[(1R,2S,4R,4aR,8aR)-4-hydroxy-1,2,4a,5-tetramethyl-3-oxo-4,7,8,8a-tetrahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one
CID 14543731
methyl 2-[4,5-dimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-9-oxatricyclo[6.2.2.01,6]dodec-11-en-11-yl]acetate
CID 162986215
methyl 5,6,8a-trimethyl-8-oxo-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-4,4a,6,7-tetrahydro-3H-naphthalene-1-carboxylate
CID 162999029
(4aS,5S,7R,8S,8aR)-5-hydroxy-4,7,8-trimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,5,6,7,8a-hexahydronaphthalene-4a-carboxylic acid
CID 163071117
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (4aR,5S,6R,8aS)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
CID 6324933
[(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
[(1R,3R,4R,4aS,6R,8aR)-6-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] (E)-2-methylbut-2-enoate
CID 162974831
3-[5-[2-[(1aS,5S,6S,8aS)-1a,5,6-trimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[e]naphthalen-5-yl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one
CID 22833146

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S,2R,4R,5S,7R,10S,11R,12S)-2,4-dihydroxy-11,12-dimethyl-3,6-dioxatetracyclo[8.4.0.01,5.05,7]tetradecan-11-yl]ethyl]-2H-furan-5-one?
The IUPAC name of 3-[2-[(1S,2R,4R,5S,7R,10S,11R,12S)-2,4-dihydroxy-11,12-dimethyl-3,6-dioxatetracyclo[8.4.0.01,5.05,7]tetradecan-11-yl]ethyl]-2H-furan-5-one (CID 163049296) is 3-[2-[(1S,2R,4R,5S,7R,10S,11R,12S)-2,4-dihydroxy-11,12-dimethyl-3,6-dioxatetracyclo[8.4.0.01,5.05,7]tetradecan-11-yl]ethyl]-2H-furan-5-one.
What is the SMILES notation for 3-[2-[(1S,2R,4R,5S,7R,10S,11R,12S)-2,4-dihydroxy-11,12-dimethyl-3,6-dioxatetracyclo[8.4.0.01,5.05,7]tetradecan-11-yl]ethyl]-2H-furan-5-one?
The canonical SMILES for 3-[2-[(1S,2R,4R,5S,7R,10S,11R,12S)-2,4-dihydroxy-11,12-dimethyl-3,6-dioxatetracyclo[8.4.0.01,5.05,7]tetradecan-11-yl]ethyl]-2H-furan-5-one is C[C@H]1CC[C@@]23[C@H](O)O[C@@H](O)[C@]24O[C@@H]4CC[C@H]3[C@]1(C)CCC1=CC(=O)OC1.
What is the InChIKey of 3-[2-[(1S,2R,4R,5S,7R,10S,11R,12S)-2,4-dihydroxy-11,12-dimethyl-3,6-dioxatetracyclo[8.4.0.01,5.05,7]tetradecan-11-yl]ethyl]-2H-furan-5-one?
The InChIKey is CYXRMZAZBZMBSL-SQEZEJOTSA-N. The full InChI is InChI=1S/C20H28O6/c1-11-5-8-19-13(18(11,2)7-6-12-9-15(21)24-10-12)3-4-14-20(19,26-14)17(23)25-16(19)22/h9,11,13-14,16-17,22-23H,3-8,10H2,1-2H3/t11-,13-,14+,16+,17+,18+,19+,20-/m0/s1.
What are the key properties of 3-[2-[(1S,2R,4R,5S,7R,10S,11R,12S)-2,4-dihydroxy-11,12-dimethyl-3,6-dioxatetracyclo[8.4.0.01,5.05,7]tetradecan-11-yl]ethyl]-2H-furan-5-one?
3-[2-[(1S,2R,4R,5S,7R,10S,11R,12S)-2,4-dihydroxy-11,12-dimethyl-3,6-dioxatetracyclo[8.4.0.01,5.05,7]tetradecan-11-yl]ethyl]-2H-furan-5-one has a molecular weight of 364.44 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1S,2R,4R,5S,7R,10S,11R,12S)-2,4-dihydroxy-11,12-dimethyl-3,6-dioxatetracyclo[8.4.0.01,5.05,7]tetradecan-11-yl]ethyl]-2H-furan-5-one is sourced from PubChem (CID 163049296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).