[(1R,2R,7S,10R,12R,13S,14R,16S,18S,19S)-18-(furan-3-yl)-9,9,13,19-tetramethyl-5,17-dioxo-4,8,15-trioxahexacyclo[11.8.0.02,7.02,10.014,16.014,19]henicosan-12-yl] acetate

C28H34O8 — CID 71501590

IUPAC[(1R,2R,7S,10R,12R,13S,14R,16S,18S,19S)-18-(furan-3-yl)-9,9,13,19-tetramethyl-5,17-dioxo-4,8,15-trioxahexacyclo[11.8.0.02,7.02,10.014,16.014,19]henicosan-12-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2C(C)(C)O[C@H]3CC(=O)OC[C@]32[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)C(=O)[C@H]4O[C@]43[C@@]21C
InChIInChI=1S/C28H34O8/c1-14(29)34-18-10-17-24(2,3)35-19-11-20(30)33-13-27(17,19)16-6-8-25(4)21(15-7-9-32-12-15)22(31)23-28(25,36-23)26(16,18)5/h7,9,12,16-19,21,23H,6,8,10-11,13H2,1-5H3/t16-,17-,18+,19-,21+,23+,25-,26-,27+,28+/m0/s1
InChIKeyCITSACKBUNOFCC-SIVRJKEBSA-N
MW498.57 g/mol
LogP3.57
Rot. Bonds2

About [(1R,2R,7S,10R,12R,13S,14R,16S,18S,19S)-18-(furan-3-yl)-9,9,13,19-tetramethyl-5,17-dioxo-4,8,15-trioxahexacyclo[11.8.0.02,7.02,10.014,16.014,19]henicosan-12-yl] acetate

[(1R,2R,7S,10R,12R,13S,14R,16S,18S,19S)-18-(furan-3-yl)-9,9,13,19-tetramethyl-5,17-dioxo-4,8,15-trioxahexacyclo[11.8.0.02,7.02,10.014,16.014,19]henicosan-12-yl] acetate (PubChem CID 71501590) has the molecular formula C28H34O8 and a molecular weight of 498.57 g/mol. Its IUPAC name is [(1R,2R,7S,10R,12R,13S,14R,16S,18S,19S)-18-(furan-3-yl)-9,9,13,19-tetramethyl-5,17-dioxo-4,8,15-trioxahexacyclo[11.8.0.02,7.02,10.014,16.014,19]henicosan-12-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,7S,10R,12R,13S,14R,16S,18S,19S)-18-(furan-3-yl)-9,9,13,19-tetramethyl-5,17-dioxo-4,8,15-trioxahexacyclo[11.8.0.02,7.02,10.014,16.014,19]henicosan-12-yl] acetate
PubChem CID71501590
Molecular FormulaC28H34O8
Molecular Weight498.57 g/mol
Exact Mass498.23
IUPAC Name[(1R,2R,7S,10R,12R,13S,14R,16S,18S,19S)-18-(furan-3-yl)-9,9,13,19-tetramethyl-5,17-dioxo-4,8,15-trioxahexacyclo[11.8.0.02,7.02,10.014,16.014,19]henicosan-12-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2C(C)(C)O[C@H]3CC(=O)OC[C@]32[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)C(=O)[C@H]4O[C@]43[C@@]21C
InChIInChI=1S/C28H34O8/c1-14(29)34-18-10-17-24(2,3)35-19-11-20(30)33-13-27(17,19)16-6-8-25(4)21(15-7-9-32-12-15)22(31)23-28(25,36-23)26(16,18)5/h7,9,12,16-19,21,23H,6,8,10-11,13H2,1-5H3/t16-,17-,18+,19-,21+,23+,25-,26-,27+,28+/m0/s1
InChIKeyCITSACKBUNOFCC-SIVRJKEBSA-N
XLogP3.57
TPSA104.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R,2R,7S,10R,12R,13S,14R,16S,18S,19S)-18-(furan-3-yl)-9,9,13,19-tetramethyl-5,17-dioxo-4,8,15-trioxahexacyclo[11.8.0.02,7.02,10.014,16.014,19]henicosan-12-yl] acetate with MolForge

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Related Compounds

[(1R,2R,7S,10R,12S,13R,14R,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,17-dioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosan-12-yl] acetate
CID 101211609
[(1S,2S,4R,6R,7S,10S,11S,12S,14R,16R,18S)-12-acetyloxy-6-(furan-3-yl)-14-hydroxy-1,7,11,15,15-pentamethyl-5-oxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-18-yl] acetate
CID 163060117
[(1S,4S,11R,18R)-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-5,14-dioxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-18-yl] acetate
CID 137323257
[(1R,2R,7R,10R,12R,13S,14S,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,11,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosan-12-yl] acetate
CID 162905459
[(1S,2R,4S,6S,7S,10R,11S,12S,14R,16S,18R)-12-acetyloxy-6-(furan-3-yl)-14-hydroxy-1,7,11,15,15-pentamethyl-5-oxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-18-yl] 2-hydroxy-3-methylbutanoate
CID 101425866
[(E)-[(1R,2R,7S,10R,13R,14R,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,17-dioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosan-12-ylidene]amino] acetate
CID 177418052
[(1S,2R,4S,7S,8S,11R,12R,13S,18R,20R)-13-acetyloxy-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-20-yl] acetate
CID 101362570
(2S,7R,12R,13S,14R,16S,19S,20S)-19-(furan-3-yl)-12-hydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
CID 162926277
[(2R,7S,10R,11R,13R,14R,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,12,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosan-11-yl] acetate
CID 162968319
[(1S,2R,7S,10R,11R,13R,14R,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,12,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosan-11-yl] acetate
CID 95223057
[18-acetyloxy-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-5,14-dioxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-12-en-17-yl] acetate
CID 14485930
[(1S,2R,4S,12S,15R,19R)-7-(furan-3-yl)-1,8,12,13,15,16,16-heptamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecan-19-yl] acetate
CID 58100828

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,7S,10R,12R,13S,14R,16S,18S,19S)-18-(furan-3-yl)-9,9,13,19-tetramethyl-5,17-dioxo-4,8,15-trioxahexacyclo[11.8.0.02,7.02,10.014,16.014,19]henicosan-12-yl] acetate?
The IUPAC name of [(1R,2R,7S,10R,12R,13S,14R,16S,18S,19S)-18-(furan-3-yl)-9,9,13,19-tetramethyl-5,17-dioxo-4,8,15-trioxahexacyclo[11.8.0.02,7.02,10.014,16.014,19]henicosan-12-yl] acetate (CID 71501590) is [(1R,2R,7S,10R,12R,13S,14R,16S,18S,19S)-18-(furan-3-yl)-9,9,13,19-tetramethyl-5,17-dioxo-4,8,15-trioxahexacyclo[11.8.0.02,7.02,10.014,16.014,19]henicosan-12-yl] acetate.
What is the SMILES notation for [(1R,2R,7S,10R,12R,13S,14R,16S,18S,19S)-18-(furan-3-yl)-9,9,13,19-tetramethyl-5,17-dioxo-4,8,15-trioxahexacyclo[11.8.0.02,7.02,10.014,16.014,19]henicosan-12-yl] acetate?
The canonical SMILES for [(1R,2R,7S,10R,12R,13S,14R,16S,18S,19S)-18-(furan-3-yl)-9,9,13,19-tetramethyl-5,17-dioxo-4,8,15-trioxahexacyclo[11.8.0.02,7.02,10.014,16.014,19]henicosan-12-yl] acetate is CC(=O)O[C@@H]1C[C@H]2C(C)(C)O[C@H]3CC(=O)OC[C@]32[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)C(=O)[C@H]4O[C@]43[C@@]21C.
What is the InChIKey of [(1R,2R,7S,10R,12R,13S,14R,16S,18S,19S)-18-(furan-3-yl)-9,9,13,19-tetramethyl-5,17-dioxo-4,8,15-trioxahexacyclo[11.8.0.02,7.02,10.014,16.014,19]henicosan-12-yl] acetate?
The InChIKey is CITSACKBUNOFCC-SIVRJKEBSA-N. The full InChI is InChI=1S/C28H34O8/c1-14(29)34-18-10-17-24(2,3)35-19-11-20(30)33-13-27(17,19)16-6-8-25(4)21(15-7-9-32-12-15)22(31)23-28(25,36-23)26(16,18)5/h7,9,12,16-19,21,23H,6,8,10-11,13H2,1-5H3/t16-,17-,18+,19-,21+,23+,25-,26-,27+,28+/m0/s1.
What are the key properties of [(1R,2R,7S,10R,12R,13S,14R,16S,18S,19S)-18-(furan-3-yl)-9,9,13,19-tetramethyl-5,17-dioxo-4,8,15-trioxahexacyclo[11.8.0.02,7.02,10.014,16.014,19]henicosan-12-yl] acetate?
[(1R,2R,7S,10R,12R,13S,14R,16S,18S,19S)-18-(furan-3-yl)-9,9,13,19-tetramethyl-5,17-dioxo-4,8,15-trioxahexacyclo[11.8.0.02,7.02,10.014,16.014,19]henicosan-12-yl] acetate has a molecular weight of 498.57 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,7S,10R,12R,13S,14R,16S,18S,19S)-18-(furan-3-yl)-9,9,13,19-tetramethyl-5,17-dioxo-4,8,15-trioxahexacyclo[11.8.0.02,7.02,10.014,16.014,19]henicosan-12-yl] acetate is sourced from PubChem (CID 71501590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).