[(1S,4S,7R,9R,10R,12S,13R,14S)-13-acetyloxy-7-(furan-3-yl)-9-methyl-5,15-dioxo-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadecan-12-yl] acetate

C24H28O9 — CID 25228769

IUPAC[(1S,4S,7R,9R,10R,12S,13R,14S)-13-acetyloxy-7-(furan-3-yl)-9-methyl-5,15-dioxo-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadecan-12-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](OC(C)=O)C[C@@H]2[C@@]3(C)C[C@H](c4ccoc4)OC(=O)[C@H]3CC[C@]23COC(=O)[C@H]13
InChIInChI=1S/C24H28O9/c1-12(25)31-16-8-18-23(3)9-17(14-5-7-29-10-14)33-21(27)15(23)4-6-24(18)11-30-22(28)19(24)20(16)32-13(2)26/h5,7,10,15-20H,4,6,8-9,11H2,1-3H3/t15-,16+,17-,18-,19+,20+,23+,24+/m1/s1
InChIKeyAHIOJYDKHYCRTB-QARZRZBBSA-N
MW460.48 g/mol
LogP2.73
Rot. Bonds3

About [(1S,4S,7R,9R,10R,12S,13R,14S)-13-acetyloxy-7-(furan-3-yl)-9-methyl-5,15-dioxo-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadecan-12-yl] acetate

[(1S,4S,7R,9R,10R,12S,13R,14S)-13-acetyloxy-7-(furan-3-yl)-9-methyl-5,15-dioxo-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadecan-12-yl] acetate (PubChem CID 25228769) has the molecular formula C24H28O9 and a molecular weight of 460.48 g/mol. Its IUPAC name is [(1S,4S,7R,9R,10R,12S,13R,14S)-13-acetyloxy-7-(furan-3-yl)-9-methyl-5,15-dioxo-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadecan-12-yl] acetate.

Molecular Properties

Compound Name[(1S,4S,7R,9R,10R,12S,13R,14S)-13-acetyloxy-7-(furan-3-yl)-9-methyl-5,15-dioxo-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadecan-12-yl] acetate
PubChem CID25228769
Molecular FormulaC24H28O9
Molecular Weight460.48 g/mol
Exact Mass460.17
IUPAC Name[(1S,4S,7R,9R,10R,12S,13R,14S)-13-acetyloxy-7-(furan-3-yl)-9-methyl-5,15-dioxo-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadecan-12-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](OC(C)=O)C[C@@H]2[C@@]3(C)C[C@H](c4ccoc4)OC(=O)[C@H]3CC[C@]23COC(=O)[C@H]13
InChIInChI=1S/C24H28O9/c1-12(25)31-16-8-18-23(3)9-17(14-5-7-29-10-14)33-21(27)15(23)4-6-24(18)11-30-22(28)19(24)20(16)32-13(2)26/h5,7,10,15-20H,4,6,8-9,11H2,1-3H3/t15-,16+,17-,18-,19+,20+,23+,24+/m1/s1
InChIKeyAHIOJYDKHYCRTB-QARZRZBBSA-N
XLogP2.73
TPSA118.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S,4S,7R,9R,10R,12S,13R,14S)-13-acetyloxy-7-(furan-3-yl)-9-methyl-5,15-dioxo-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadecan-12-yl] acetate with MolForge

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Related Compounds

(1S,4S,7R,9R,10S,14R)-7-(furan-3-yl)-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadec-12-ene-5,15-dione
CID 101030480
(2S,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylic acid
CID 11235445
[(2S,6aS,9S,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-9-yl] acetate
CID 143111691
methyl (2R,4aR,6aR,9R,10aS,10bS)-2-(furan-3-yl)-9-hydroxy-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate
CID 56951687
methyl (2S,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 16759608
[(2S,4aS,6aS,7R,9S,10aS,10bR)-2-(furan-3-yl)-7-(methoxymethyl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-9-yl] acetate
CID 58969082
[(2S,4aR,6aR,7R,9S,10bR)-2-(furan-3-yl)-7-(2-hydroxyethylcarbamoyl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-9-yl] acetate
CID 70827509
(1S,4R,7S,9R,10R,12S)-7-(furan-3-yl)-12-hydroxy-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadec-13-ene-5,15-dione
CID 162965640
(6aR,10S,10bR)-7-acetyl-2-(furan-3-yl)-10-hydroxy-6a,10b-dimethyl-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromen-4-one
CID 143111717
methyl 2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate
CID 14635592
(2S,4aS,6aS,7R,8S,10aR,10bR)-2-(furan-3-yl)-7,8-dihydroxy-6a,7,10b-trimethyl-2,4a,5,6,8,9,10,10a-octahydro-1H-benzo[f]isochromen-4-one
CID 163036741
(1S,4R,7R,9R,10R,11S)-7-(furan-3-yl)-11-hydroxy-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadec-13-ene-5,15-dione
CID 162984806

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,7R,9R,10R,12S,13R,14S)-13-acetyloxy-7-(furan-3-yl)-9-methyl-5,15-dioxo-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadecan-12-yl] acetate?
The IUPAC name of [(1S,4S,7R,9R,10R,12S,13R,14S)-13-acetyloxy-7-(furan-3-yl)-9-methyl-5,15-dioxo-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadecan-12-yl] acetate (CID 25228769) is [(1S,4S,7R,9R,10R,12S,13R,14S)-13-acetyloxy-7-(furan-3-yl)-9-methyl-5,15-dioxo-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadecan-12-yl] acetate.
What is the SMILES notation for [(1S,4S,7R,9R,10R,12S,13R,14S)-13-acetyloxy-7-(furan-3-yl)-9-methyl-5,15-dioxo-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadecan-12-yl] acetate?
The canonical SMILES for [(1S,4S,7R,9R,10R,12S,13R,14S)-13-acetyloxy-7-(furan-3-yl)-9-methyl-5,15-dioxo-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadecan-12-yl] acetate is CC(=O)O[C@H]1[C@@H](OC(C)=O)C[C@@H]2[C@@]3(C)C[C@H](c4ccoc4)OC(=O)[C@H]3CC[C@]23COC(=O)[C@H]13.
What is the InChIKey of [(1S,4S,7R,9R,10R,12S,13R,14S)-13-acetyloxy-7-(furan-3-yl)-9-methyl-5,15-dioxo-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadecan-12-yl] acetate?
The InChIKey is AHIOJYDKHYCRTB-QARZRZBBSA-N. The full InChI is InChI=1S/C24H28O9/c1-12(25)31-16-8-18-23(3)9-17(14-5-7-29-10-14)33-21(27)15(23)4-6-24(18)11-30-22(28)19(24)20(16)32-13(2)26/h5,7,10,15-20H,4,6,8-9,11H2,1-3H3/t15-,16+,17-,18-,19+,20+,23+,24+/m1/s1.
What are the key properties of [(1S,4S,7R,9R,10R,12S,13R,14S)-13-acetyloxy-7-(furan-3-yl)-9-methyl-5,15-dioxo-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadecan-12-yl] acetate?
[(1S,4S,7R,9R,10R,12S,13R,14S)-13-acetyloxy-7-(furan-3-yl)-9-methyl-5,15-dioxo-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadecan-12-yl] acetate has a molecular weight of 460.48 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,7R,9R,10R,12S,13R,14S)-13-acetyloxy-7-(furan-3-yl)-9-methyl-5,15-dioxo-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadecan-12-yl] acetate is sourced from PubChem (CID 25228769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).