[(1R,2S,3R,5S,6S,7S,10S,11S,14S)-11-(furan-3-yl)-6-hydroxy-2,2',2',6,10-pentamethyl-6',13-dioxospiro[12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecane-5,3'-pyran]-3-yl] acetate

C28H34O9 — CID 162950923

IUPAC[(1R,2S,3R,5S,6S,7S,10S,11S,14S)-11-(furan-3-yl)-6-hydroxy-2,2',2',6,10-pentamethyl-6',13-dioxospiro[12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecane-5,3'-pyran]-3-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@]2(C=CC(=O)OC2(C)C)[C@@](C)(O)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]12C
InChIInChI=1S/C28H34O9/c1-15(29)34-18-13-27(11-8-19(30)36-23(27,2)3)26(6,32)17-7-10-24(4)20(16-9-12-33-14-16)35-22(31)21-28(24,37-21)25(17,18)5/h8-9,11-12,14,17-18,20-21,32H,7,10,13H2,1-6H3/t17-,18+,20-,21+,24-,25-,26-,27-,28+/m0/s1
InChIKeyZJPVHSPWWZRNAK-HPBNFHFLSA-N
MW514.57 g/mol
LogP3.40
Rot. Bonds2

About [(1R,2S,3R,5S,6S,7S,10S,11S,14S)-11-(furan-3-yl)-6-hydroxy-2,2',2',6,10-pentamethyl-6',13-dioxospiro[12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecane-5,3'-pyran]-3-yl] acetate

[(1R,2S,3R,5S,6S,7S,10S,11S,14S)-11-(furan-3-yl)-6-hydroxy-2,2',2',6,10-pentamethyl-6',13-dioxospiro[12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecane-5,3'-pyran]-3-yl] acetate (PubChem CID 162950923) has the molecular formula C28H34O9 and a molecular weight of 514.57 g/mol. Its IUPAC name is [(1R,2S,3R,5S,6S,7S,10S,11S,14S)-11-(furan-3-yl)-6-hydroxy-2,2',2',6,10-pentamethyl-6',13-dioxospiro[12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecane-5,3'-pyran]-3-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,3R,5S,6S,7S,10S,11S,14S)-11-(furan-3-yl)-6-hydroxy-2,2',2',6,10-pentamethyl-6',13-dioxospiro[12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecane-5,3'-pyran]-3-yl] acetate
PubChem CID162950923
Molecular FormulaC28H34O9
Molecular Weight514.57 g/mol
Exact Mass514.22
IUPAC Name[(1R,2S,3R,5S,6S,7S,10S,11S,14S)-11-(furan-3-yl)-6-hydroxy-2,2',2',6,10-pentamethyl-6',13-dioxospiro[12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecane-5,3'-pyran]-3-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@]2(C=CC(=O)OC2(C)C)[C@@](C)(O)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]12C
InChIInChI=1S/C28H34O9/c1-15(29)34-18-13-27(11-8-19(30)36-23(27,2)3)26(6,32)17-7-10-24(4)20(16-9-12-33-14-16)35-22(31)21-28(24,37-21)25(17,18)5/h8-9,11-12,14,17-18,20-21,32H,7,10,13H2,1-6H3/t17-,18+,20-,21+,24-,25-,26-,27-,28+/m0/s1
InChIKeyZJPVHSPWWZRNAK-HPBNFHFLSA-N
XLogP3.40
TPSA124.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.57
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R,2S,3R,5S,6S,7S,10S,11S,14S)-11-(furan-3-yl)-6-hydroxy-2,2',2',6,10-pentamethyl-6',13-dioxospiro[12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecane-5,3'-pyran]-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,5S,6S,7S,10S,11S,14S)-11-(furan-3-yl)-6-hydroxy-2,2',2',6,10-pentamethyl-6',13-dioxospiro[12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecane-5,3'-pyran]-3-yl] acetate?
The IUPAC name of [(1R,2S,3R,5S,6S,7S,10S,11S,14S)-11-(furan-3-yl)-6-hydroxy-2,2',2',6,10-pentamethyl-6',13-dioxospiro[12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecane-5,3'-pyran]-3-yl] acetate (CID 162950923) is [(1R,2S,3R,5S,6S,7S,10S,11S,14S)-11-(furan-3-yl)-6-hydroxy-2,2',2',6,10-pentamethyl-6',13-dioxospiro[12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecane-5,3'-pyran]-3-yl] acetate.
What is the SMILES notation for [(1R,2S,3R,5S,6S,7S,10S,11S,14S)-11-(furan-3-yl)-6-hydroxy-2,2',2',6,10-pentamethyl-6',13-dioxospiro[12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecane-5,3'-pyran]-3-yl] acetate?
The canonical SMILES for [(1R,2S,3R,5S,6S,7S,10S,11S,14S)-11-(furan-3-yl)-6-hydroxy-2,2',2',6,10-pentamethyl-6',13-dioxospiro[12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecane-5,3'-pyran]-3-yl] acetate is CC(=O)O[C@@H]1C[C@]2(C=CC(=O)OC2(C)C)[C@@](C)(O)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]12C.
What is the InChIKey of [(1R,2S,3R,5S,6S,7S,10S,11S,14S)-11-(furan-3-yl)-6-hydroxy-2,2',2',6,10-pentamethyl-6',13-dioxospiro[12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecane-5,3'-pyran]-3-yl] acetate?
The InChIKey is ZJPVHSPWWZRNAK-HPBNFHFLSA-N. The full InChI is InChI=1S/C28H34O9/c1-15(29)34-18-13-27(11-8-19(30)36-23(27,2)3)26(6,32)17-7-10-24(4)20(16-9-12-33-14-16)35-22(31)21-28(24,37-21)25(17,18)5/h8-9,11-12,14,17-18,20-21,32H,7,10,13H2,1-6H3/t17-,18+,20-,21+,24-,25-,26-,27-,28+/m0/s1.
What are the key properties of [(1R,2S,3R,5S,6S,7S,10S,11S,14S)-11-(furan-3-yl)-6-hydroxy-2,2',2',6,10-pentamethyl-6',13-dioxospiro[12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecane-5,3'-pyran]-3-yl] acetate?
[(1R,2S,3R,5S,6S,7S,10S,11S,14S)-11-(furan-3-yl)-6-hydroxy-2,2',2',6,10-pentamethyl-6',13-dioxospiro[12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecane-5,3'-pyran]-3-yl] acetate has a molecular weight of 514.57 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,5S,6S,7S,10S,11S,14S)-11-(furan-3-yl)-6-hydroxy-2,2',2',6,10-pentamethyl-6',13-dioxospiro[12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecane-5,3'-pyran]-3-yl] acetate is sourced from PubChem (CID 162950923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).