[1-(furan-3-yl)-2-(3,8,14-trioxo-2,7,13-trioxapentacyclo[7.5.2.16,10.01,11.04,9]heptadecan-11-yl)ethyl] acetate

C22H22O9 — CID 163144832

IUPAC[1-(furan-3-yl)-2-(3,8,14-trioxo-2,7,13-trioxapentacyclo[7.5.2.16,10.01,11.04,9]heptadecan-11-yl)ethyl] acetate
SMILESCC(=O)OC(CC12COC(=O)C13CCC14C(=O)OC(CC1C(=O)O3)CC42)c1ccoc1
InChIInChI=1S/C22H22O9/c1-11(23)29-15(12-2-5-27-9-12)8-20-10-28-19(26)22(20)4-3-21-14(17(24)31-22)6-13(7-16(20)21)30-18(21)25/h2,5,9,13-16H,3-4,6-8,10H2,1H3
InChIKeyLDSXIHSMMJSYPX-UHFFFAOYSA-N
MW430.41 g/mol
LogP1.84
Rot. Bonds4

About [1-(furan-3-yl)-2-(3,8,14-trioxo-2,7,13-trioxapentacyclo[7.5.2.16,10.01,11.04,9]heptadecan-11-yl)ethyl] acetate

[1-(furan-3-yl)-2-(3,8,14-trioxo-2,7,13-trioxapentacyclo[7.5.2.16,10.01,11.04,9]heptadecan-11-yl)ethyl] acetate (PubChem CID 163144832) has the molecular formula C22H22O9 and a molecular weight of 430.41 g/mol. Its IUPAC name is [1-(furan-3-yl)-2-(3,8,14-trioxo-2,7,13-trioxapentacyclo[7.5.2.16,10.01,11.04,9]heptadecan-11-yl)ethyl] acetate.

Molecular Properties

Compound Name[1-(furan-3-yl)-2-(3,8,14-trioxo-2,7,13-trioxapentacyclo[7.5.2.16,10.01,11.04,9]heptadecan-11-yl)ethyl] acetate
PubChem CID163144832
Molecular FormulaC22H22O9
Molecular Weight430.41 g/mol
Exact Mass430.13
IUPAC Name[1-(furan-3-yl)-2-(3,8,14-trioxo-2,7,13-trioxapentacyclo[7.5.2.16,10.01,11.04,9]heptadecan-11-yl)ethyl] acetate
SMILESCC(=O)OC(CC12COC(=O)C13CCC14C(=O)OC(CC1C(=O)O3)CC42)c1ccoc1
InChIInChI=1S/C22H22O9/c1-11(23)29-15(12-2-5-27-9-12)8-20-10-28-19(26)22(20)4-3-21-14(17(24)31-22)6-13(7-16(20)21)30-18(21)25/h2,5,9,13-16H,3-4,6-8,10H2,1H3
InChIKeyLDSXIHSMMJSYPX-UHFFFAOYSA-N
XLogP1.84
TPSA118.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(1S)-2-[(1R,2R,6S,7S,8R,11R,13S)-8,11-dihydroxy-13-methyl-12-oxospiro[9-oxatricyclo[5.3.3.01,6]tridecane-2,2'-oxirane]-7-yl]-1-(furan-3-yl)ethyl] acetate
CID 162915275
[(1S)-2-[(6aS,7S,8R,10aS)-7,8-dimethyl-3-oxo-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-7-yl]-1-(furan-3-yl)ethyl] acetate
CID 162998456
[(3S,4R,4aR,5S,7R,8S,8aR)-8-[2-acetyloxy-2-(furan-3-yl)ethyl]-3,5-dihydroxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
CID 15109174
[(6aR,7R,8S,9R,10aS)-7-[2-acetyloxy-2-(furan-3-yl)ethyl]-7,8-dimethyl-3-oxo-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-9-yl] acetate
CID 23786274
[(1S)-2-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-1-(furan-3-yl)ethyl] acetate
CID 10947933
[8-acetyloxy-5-[2-acetyloxy-2-(furan-3-yl)ethyl]-5,8a-bis(acetyloxymethyl)-6-methyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl acetate
CID 23265183
[(1S)-2-[(2S,3S,3aR,5aS,9aS,9bR)-2-formyl-2,3a,6,6,9a-pentamethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-1-(furan-3-yl)ethyl] acetate
CID 15119527
7-[2-(furan-3-yl)-2-hydroxyethyl]-3,11-dihydroxy-13-methylspiro[9-oxatricyclo[5.3.3.01,6]tridecane-2,2'-oxirane]-8-one
CID 75216004
(1S,3S,5S,5'S,6R,7R,9R,10R)-5'-(furan-3-yl)-3-hydroxy-7-methylspiro[12,14-dioxatetracyclo[7.4.1.01,10.05,10]tetradecane-6,3'-oxolane]-2',13-dione
CID 636452
5'-(furan-3-yl)-3-hydroxy-7-methylspiro[12,14-dioxatetracyclo[7.4.1.01,10.05,10]tetradecane-6,3'-oxolane]-2',13-dione
CID 5259856
CID 162960872
CID 162960872
(3S)-3-acetyloxy-3-[(1R,2R,5R,6R,7R,10S,11S,14S)-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoic acid
CID 124708033

Frequently Asked Questions

What is the IUPAC name of [1-(furan-3-yl)-2-(3,8,14-trioxo-2,7,13-trioxapentacyclo[7.5.2.16,10.01,11.04,9]heptadecan-11-yl)ethyl] acetate?
The IUPAC name of [1-(furan-3-yl)-2-(3,8,14-trioxo-2,7,13-trioxapentacyclo[7.5.2.16,10.01,11.04,9]heptadecan-11-yl)ethyl] acetate (CID 163144832) is [1-(furan-3-yl)-2-(3,8,14-trioxo-2,7,13-trioxapentacyclo[7.5.2.16,10.01,11.04,9]heptadecan-11-yl)ethyl] acetate.
What is the SMILES notation for [1-(furan-3-yl)-2-(3,8,14-trioxo-2,7,13-trioxapentacyclo[7.5.2.16,10.01,11.04,9]heptadecan-11-yl)ethyl] acetate?
The canonical SMILES for [1-(furan-3-yl)-2-(3,8,14-trioxo-2,7,13-trioxapentacyclo[7.5.2.16,10.01,11.04,9]heptadecan-11-yl)ethyl] acetate is CC(=O)OC(CC12COC(=O)C13CCC14C(=O)OC(CC1C(=O)O3)CC42)c1ccoc1.
What is the InChIKey of [1-(furan-3-yl)-2-(3,8,14-trioxo-2,7,13-trioxapentacyclo[7.5.2.16,10.01,11.04,9]heptadecan-11-yl)ethyl] acetate?
The InChIKey is LDSXIHSMMJSYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O9/c1-11(23)29-15(12-2-5-27-9-12)8-20-10-28-19(26)22(20)4-3-21-14(17(24)31-22)6-13(7-16(20)21)30-18(21)25/h2,5,9,13-16H,3-4,6-8,10H2,1H3.
What are the key properties of [1-(furan-3-yl)-2-(3,8,14-trioxo-2,7,13-trioxapentacyclo[7.5.2.16,10.01,11.04,9]heptadecan-11-yl)ethyl] acetate?
[1-(furan-3-yl)-2-(3,8,14-trioxo-2,7,13-trioxapentacyclo[7.5.2.16,10.01,11.04,9]heptadecan-11-yl)ethyl] acetate has a molecular weight of 430.41 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(furan-3-yl)-2-(3,8,14-trioxo-2,7,13-trioxapentacyclo[7.5.2.16,10.01,11.04,9]heptadecan-11-yl)ethyl] acetate is sourced from PubChem (CID 163144832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).