(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

C26H30O8 — CID 163191019

IUPAC(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
SMILESCC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2CC[C@@]4(C)[C@H](c5ccco5)OC(=O)[C@H]5O[C@]54[C@]2(C)C(=O)C[C@@H]13
InChIInChI=1S/C26H30O8/c1-22(2)15-10-16(27)24(4)14(25(15)12-31-18(28)11-17(25)33-22)7-8-23(3)19(13-6-5-9-30-13)32-21(29)20-26(23,24)34-20/h5-6,9,14-15,17,19-20H,7-8,10-12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1
InChIKeyKXGIFPWCBBIRIU-MSGMIQHVSA-N
MW470.52 g/mol
LogP3.14
Rot. Bonds1

About (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

(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 (PubChem CID 163191019) has the molecular formula C26H30O8 and a molecular weight of 470.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163191019
Molecular FormulaC26H30O8
Molecular Weight470.52 g/mol
Exact Mass470.19
IUPAC Name(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
SMILESCC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2CC[C@@]4(C)[C@H](c5ccco5)OC(=O)[C@H]5O[C@]54[C@]2(C)C(=O)C[C@@H]13
InChIInChI=1S/C26H30O8/c1-22(2)15-10-16(27)24(4)14(25(15)12-31-18(28)11-17(25)33-22)7-8-23(3)19(13-6-5-9-30-13)32-21(29)20-26(23,24)34-20/h5-6,9,14-15,17,19-20H,7-8,10-12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1
InChIKeyKXGIFPWCBBIRIU-MSGMIQHVSA-N
XLogP3.14
TPSA104.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 53.14
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,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 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
(1R,2R,7S,10R,13R,14S,16S,19R,20S)-19-[(2S)-2-hydroxy-5-oxo-2H-furan-4-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 163084926
(1R,2R,4S,7R,8S,12R,18R)-7-(furan-2-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione
CID 162953763
[(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
(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
(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,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
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2CC[C@@]4(C)[C@H](c5ccco5)OC(=O)[C@H]5O[C@]54[C@]2(C)C(=O)C[C@@H]13.
What is the InChIKey of (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?
The InChIKey is KXGIFPWCBBIRIU-MSGMIQHVSA-N. The full InChI is InChI=1S/C26H30O8/c1-22(2)15-10-16(27)24(4)14(25(15)12-31-18(28)11-17(25)33-22)7-8-23(3)19(13-6-5-9-30-13)32-21(29)20-26(23,24)34-20/h5-6,9,14-15,17,19-20H,7-8,10-12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 470.52 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163191019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).