(1R,2R,7S,10R,13R,14R,15S,18S,19S)-18-(furan-3-yl)-14-hydroxy-9,9,13,15,19-pentamethyl-4,8,17-trioxapentacyclo[11.8.0.02,7.02,10.014,19]henicosane-5,12,16-trione

C27H34O8 — CID 153496777

IUPAC(1R,2R,7S,10R,13R,14R,15S,18S,19S)-18-(furan-3-yl)-14-hydroxy-9,9,13,15,19-pentamethyl-4,8,17-trioxapentacyclo[11.8.0.02,7.02,10.014,19]henicosane-5,12,16-trione
SMILESC[C@@H]1C(=O)O[C@@H](c2ccoc2)[C@]2(C)CC[C@@H]3[C@@]45COC(=O)C[C@@H]4OC(C)(C)[C@@H]5CC(=O)[C@@]3(C)[C@@]12O
InChIInChI=1S/C27H34O8/c1-14-22(30)34-21(15-7-9-32-12-15)24(4)8-6-16-25(5,27(14,24)31)18(28)10-17-23(2,3)35-19-11-20(29)33-13-26(16,17)19/h7,9,12,14,16-17,19,21,31H,6,8,10-11,13H2,1-5H3/t14-,16+,17+,19+,21+,24+,25+,26-,27-/m1/s1
InChIKeyAOKFPTMKZUXXQJ-KLOFYHGTSA-N
MW486.56 g/mol
LogP3.37
Rot. Bonds1

About (1R,2R,7S,10R,13R,14R,15S,18S,19S)-18-(furan-3-yl)-14-hydroxy-9,9,13,15,19-pentamethyl-4,8,17-trioxapentacyclo[11.8.0.02,7.02,10.014,19]henicosane-5,12,16-trione

(1R,2R,7S,10R,13R,14R,15S,18S,19S)-18-(furan-3-yl)-14-hydroxy-9,9,13,15,19-pentamethyl-4,8,17-trioxapentacyclo[11.8.0.02,7.02,10.014,19]henicosane-5,12,16-trione (PubChem CID 153496777) has the molecular formula C27H34O8 and a molecular weight of 486.56 g/mol. Its IUPAC name is (1R,2R,7S,10R,13R,14R,15S,18S,19S)-18-(furan-3-yl)-14-hydroxy-9,9,13,15,19-pentamethyl-4,8,17-trioxapentacyclo[11.8.0.02,7.02,10.014,19]henicosane-5,12,16-trione.

Molecular Properties

Compound Name(1R,2R,7S,10R,13R,14R,15S,18S,19S)-18-(furan-3-yl)-14-hydroxy-9,9,13,15,19-pentamethyl-4,8,17-trioxapentacyclo[11.8.0.02,7.02,10.014,19]henicosane-5,12,16-trione
PubChem CID153496777
Molecular FormulaC27H34O8
Molecular Weight486.56 g/mol
Exact Mass486.23
IUPAC Name(1R,2R,7S,10R,13R,14R,15S,18S,19S)-18-(furan-3-yl)-14-hydroxy-9,9,13,15,19-pentamethyl-4,8,17-trioxapentacyclo[11.8.0.02,7.02,10.014,19]henicosane-5,12,16-trione
SMILESC[C@@H]1C(=O)O[C@@H](c2ccoc2)[C@]2(C)CC[C@@H]3[C@@]45COC(=O)C[C@@H]4OC(C)(C)[C@@H]5CC(=O)[C@@]3(C)[C@@]12O
InChIInChI=1S/C27H34O8/c1-14-22(30)34-21(15-7-9-32-12-15)24(4)8-6-16-25(5,27(14,24)31)18(28)10-17-23(2,3)35-19-11-20(29)33-13-26(16,17)19/h7,9,12,14,16-17,19,21,31H,6,8,10-11,13H2,1-5H3/t14-,16+,17+,19+,21+,24+,25+,26-,27-/m1/s1
InChIKeyAOKFPTMKZUXXQJ-KLOFYHGTSA-N
XLogP3.37
TPSA112.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.56
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1R,2R,7S,10R,13R,14R,15S,18S,19S)-18-(furan-3-yl)-14-hydroxy-9,9,13,15,19-pentamethyl-4,8,17-trioxapentacyclo[11.8.0.02,7.02,10.014,19]henicosane-5,12,16-trione with MolForge

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Related Compounds

(1S,2R,10R,13R,14S,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,12,17-trione
CID 162918700
(1S,2R,10R,13S,14R,16R,19R,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,12,17-trione
CID 162918691
(2R,13R,14R,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,12,17-trione
CID 10096259
[(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,7R,10S,11R,13R,14S,15S,18S,19S)-18-(furan-3-yl)-9,9,13,14,15,19-hexamethyl-5,12,16-trioxo-4,8,17-trioxapentacyclo[11.8.0.02,7.02,10.014,19]henicosan-11-yl] acetate
CID 162947986
[(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
(1R,2R,7S,10R,12Z,13S,14S,16S,19S,20S)-12-[2-(diethylamino)ethoxyimino]-19-(furan-3-yl)-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,17-dione
CID 90670391
(1R,2R,7S,10R,13R,14R,16S,19R,20S)-19-(furan-2-yl)-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,12,17-trione
CID 163191019
(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
(1R,2R,4'S,5R,6S,7R,10R,11S,14S)-11-(furan-3-yl)-4'-hydroxy-5-(2-hydroxypropan-2-yl)-2,10-dimethylspiro[12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecane-6,5'-oxane]-2',3,13-trione
CID 162993379

Frequently Asked Questions

What is the IUPAC name of (1R,2R,7S,10R,13R,14R,15S,18S,19S)-18-(furan-3-yl)-14-hydroxy-9,9,13,15,19-pentamethyl-4,8,17-trioxapentacyclo[11.8.0.02,7.02,10.014,19]henicosane-5,12,16-trione?
The IUPAC name of (1R,2R,7S,10R,13R,14R,15S,18S,19S)-18-(furan-3-yl)-14-hydroxy-9,9,13,15,19-pentamethyl-4,8,17-trioxapentacyclo[11.8.0.02,7.02,10.014,19]henicosane-5,12,16-trione (CID 153496777) is (1R,2R,7S,10R,13R,14R,15S,18S,19S)-18-(furan-3-yl)-14-hydroxy-9,9,13,15,19-pentamethyl-4,8,17-trioxapentacyclo[11.8.0.02,7.02,10.014,19]henicosane-5,12,16-trione.
What is the SMILES notation for (1R,2R,7S,10R,13R,14R,15S,18S,19S)-18-(furan-3-yl)-14-hydroxy-9,9,13,15,19-pentamethyl-4,8,17-trioxapentacyclo[11.8.0.02,7.02,10.014,19]henicosane-5,12,16-trione?
The canonical SMILES for (1R,2R,7S,10R,13R,14R,15S,18S,19S)-18-(furan-3-yl)-14-hydroxy-9,9,13,15,19-pentamethyl-4,8,17-trioxapentacyclo[11.8.0.02,7.02,10.014,19]henicosane-5,12,16-trione is C[C@@H]1C(=O)O[C@@H](c2ccoc2)[C@]2(C)CC[C@@H]3[C@@]45COC(=O)C[C@@H]4OC(C)(C)[C@@H]5CC(=O)[C@@]3(C)[C@@]12O.
What is the InChIKey of (1R,2R,7S,10R,13R,14R,15S,18S,19S)-18-(furan-3-yl)-14-hydroxy-9,9,13,15,19-pentamethyl-4,8,17-trioxapentacyclo[11.8.0.02,7.02,10.014,19]henicosane-5,12,16-trione?
The InChIKey is AOKFPTMKZUXXQJ-KLOFYHGTSA-N. The full InChI is InChI=1S/C27H34O8/c1-14-22(30)34-21(15-7-9-32-12-15)24(4)8-6-16-25(5,27(14,24)31)18(28)10-17-23(2,3)35-19-11-20(29)33-13-26(16,17)19/h7,9,12,14,16-17,19,21,31H,6,8,10-11,13H2,1-5H3/t14-,16+,17+,19+,21+,24+,25+,26-,27-/m1/s1.
What are the key properties of (1R,2R,7S,10R,13R,14R,15S,18S,19S)-18-(furan-3-yl)-14-hydroxy-9,9,13,15,19-pentamethyl-4,8,17-trioxapentacyclo[11.8.0.02,7.02,10.014,19]henicosane-5,12,16-trione?
(1R,2R,7S,10R,13R,14R,15S,18S,19S)-18-(furan-3-yl)-14-hydroxy-9,9,13,15,19-pentamethyl-4,8,17-trioxapentacyclo[11.8.0.02,7.02,10.014,19]henicosane-5,12,16-trione has a molecular weight of 486.56 g/mol, XLogP of 3.37, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,7S,10R,13R,14R,15S,18S,19S)-18-(furan-3-yl)-14-hydroxy-9,9,13,15,19-pentamethyl-4,8,17-trioxapentacyclo[11.8.0.02,7.02,10.014,19]henicosane-5,12,16-trione is sourced from PubChem (CID 153496777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).