(1S,2R,6R,7R,10R,11S,16S,19R,20R)-6-(furan-3-yl)-19,20-dihydroxy-7,17,17-trimethyl-5,13,21-trioxahexacyclo[17.2.1.01,10.02,7.011,16.011,20]docosane-4,14,18-trione

C26H30O9 — CID 163002790

IUPAC(1S,2R,6R,7R,10R,11S,16S,19R,20R)-6-(furan-3-yl)-19,20-dihydroxy-7,17,17-trimethyl-5,13,21-trioxahexacyclo[17.2.1.01,10.02,7.011,16.011,20]docosane-4,14,18-trione
SMILESCC1(C)C(=O)[C@]2(O)C[C@@]34O[C@]2(O)[C@]2(COC(=O)C[C@@H]12)[C@H]3CC[C@]1(C)[C@H]4CC(=O)O[C@H]1c1ccoc1
InChIInChI=1S/C26H30O9/c1-21(2)15-8-17(27)33-12-23(15)14-4-6-22(3)16(9-18(28)34-19(22)13-5-7-32-10-13)24(14)11-25(30,20(21)29)26(23,31)35-24/h5,7,10,14-16,19,30-31H,4,6,8-9,11-12H2,1-3H3/t14-,15+,16-,19+,22-,23-,24-,25-,26-/m1/s1
InChIKeyKZFPZDFHHOUZCZ-WDGQYQOASA-N
MW486.52 g/mol
LogP2.05
Rot. Bonds1

About (1S,2R,6R,7R,10R,11S,16S,19R,20R)-6-(furan-3-yl)-19,20-dihydroxy-7,17,17-trimethyl-5,13,21-trioxahexacyclo[17.2.1.01,10.02,7.011,16.011,20]docosane-4,14,18-trione

(1S,2R,6R,7R,10R,11S,16S,19R,20R)-6-(furan-3-yl)-19,20-dihydroxy-7,17,17-trimethyl-5,13,21-trioxahexacyclo[17.2.1.01,10.02,7.011,16.011,20]docosane-4,14,18-trione (PubChem CID 163002790) has the molecular formula C26H30O9 and a molecular weight of 486.52 g/mol. Its IUPAC name is (1S,2R,6R,7R,10R,11S,16S,19R,20R)-6-(furan-3-yl)-19,20-dihydroxy-7,17,17-trimethyl-5,13,21-trioxahexacyclo[17.2.1.01,10.02,7.011,16.011,20]docosane-4,14,18-trione.

Molecular Properties

Compound Name(1S,2R,6R,7R,10R,11S,16S,19R,20R)-6-(furan-3-yl)-19,20-dihydroxy-7,17,17-trimethyl-5,13,21-trioxahexacyclo[17.2.1.01,10.02,7.011,16.011,20]docosane-4,14,18-trione
PubChem CID163002790
Molecular FormulaC26H30O9
Molecular Weight486.52 g/mol
Exact Mass486.19
IUPAC Name(1S,2R,6R,7R,10R,11S,16S,19R,20R)-6-(furan-3-yl)-19,20-dihydroxy-7,17,17-trimethyl-5,13,21-trioxahexacyclo[17.2.1.01,10.02,7.011,16.011,20]docosane-4,14,18-trione
SMILESCC1(C)C(=O)[C@]2(O)C[C@@]34O[C@]2(O)[C@]2(COC(=O)C[C@@H]12)[C@H]3CC[C@]1(C)[C@H]4CC(=O)O[C@H]1c1ccoc1
InChIInChI=1S/C26H30O9/c1-21(2)15-8-17(27)33-12-23(15)14-4-6-22(3)16(9-18(28)34-19(22)13-5-7-32-10-13)24(14)11-25(30,20(21)29)26(23,31)35-24/h5,7,10,14-16,19,30-31H,4,6,8-9,11-12H2,1-3H3/t14-,15+,16-,19+,22-,23-,24-,25-,26-/m1/s1
InChIKeyKZFPZDFHHOUZCZ-WDGQYQOASA-N
XLogP2.05
TPSA132.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (1S,2R,6R,7R,10R,11S,16S,19R,20R)-6-(furan-3-yl)-19,20-dihydroxy-7,17,17-trimethyl-5,13,21-trioxahexacyclo[17.2.1.01,10.02,7.011,16.011,20]docosane-4,14,18-trione with MolForge

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Related Compounds

6-(furan-3-yl)-20-hydroxy-7,17,17-trimethyl-5,13,21-trioxahexacyclo[17.2.1.01,10.02,7.011,16.011,20]docosane-4,14,18-trione
CID 85235687
methyl 2-[14-acetyloxy-6-(furan-3-yl)-15,16-dihydroxy-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-12-yl]-2-hydroxyacetate
CID 163023532
methyl 2-[6-(furan-3-yl)-12,15-dihydroxy-7,11,14-trimethyl-4,16-dioxo-5,18-dioxapentacyclo[10.5.1.111,14.01,10.02,7]nonadecan-19-yl]acetate
CID 78158068
[(1R,2S,6S,7S,10R,11S,16S,18S,19R)-19-acetylperoxy-6-(furan-3-yl)-2,20-dihydroxy-7,17,17-trimethyl-4,14-dioxo-5,13,21-trioxahexacyclo[17.2.1.01,10.02,7.011,16.011,20]docosan-18-yl] acetate
CID 163042833
[(1S,2R,6S,7S,10R,11R,16S,18S,19R,20S)-19-acetylperoxy-6-(furan-3-yl)-2,20-dihydroxy-7,17,17-trimethyl-4,14-dioxo-5,13,21-trioxahexacyclo[17.2.1.01,10.02,7.011,16.011,20]docosan-18-yl] acetate
CID 163042834
methyl (2S)-2-acetyloxy-2-[(1R,2S,5R,6S,10S,11S,12R,13S,14R,15S,17R,18R)-12,14,17-triacetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate
CID 162989171
methyl 6-(furan-3-yl)-15,16-dihydroxy-7,11,13,13-tetramethyl-14,18-bis(2-methylbutanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecane-12-carboxylate
CID 163107316
[15-(1-acetyloxy-2-methoxy-2-oxoethyl)-9-(furan-3-yl)-1-hydroxy-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] 2-methylbut-2-enoate
CID 72783834
[(1S,2R,4S,5R,9R,10R,13S,14S,15S,17S)-9-(furan-3-yl)-1-hydroxy-15-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] propanoate
CID 95224372
[(1S,2S,6S,7R,10S,11R,12S,14S,15S,16R,18R)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-18-(3-methylbutanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-14-yl] 3-methylbutanoate
CID 162954249
7-(furan-3-yl)-24-hydroxy-8,19,19-trimethyl-3,6,14,18-tetraoxaheptacyclo[18.3.2.01,11.02,4.02,8.012,17.012,20]pentacos-21-ene-5,15,25-trione
CID 162829057
methyl 2-[16,22-diacetyloxy-5-(furan-3-yl)-15-hydroxy-4,12,17,19-tetramethyl-7-oxo-6,11,13,20-tetraoxahexacyclo[10.7.1.110,15.117,19.01,10.04,9]docosan-18-yl]acetate
CID 178037346

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7R,10R,11S,16S,19R,20R)-6-(furan-3-yl)-19,20-dihydroxy-7,17,17-trimethyl-5,13,21-trioxahexacyclo[17.2.1.01,10.02,7.011,16.011,20]docosane-4,14,18-trione?
The IUPAC name of (1S,2R,6R,7R,10R,11S,16S,19R,20R)-6-(furan-3-yl)-19,20-dihydroxy-7,17,17-trimethyl-5,13,21-trioxahexacyclo[17.2.1.01,10.02,7.011,16.011,20]docosane-4,14,18-trione (CID 163002790) is (1S,2R,6R,7R,10R,11S,16S,19R,20R)-6-(furan-3-yl)-19,20-dihydroxy-7,17,17-trimethyl-5,13,21-trioxahexacyclo[17.2.1.01,10.02,7.011,16.011,20]docosane-4,14,18-trione.
What is the SMILES notation for (1S,2R,6R,7R,10R,11S,16S,19R,20R)-6-(furan-3-yl)-19,20-dihydroxy-7,17,17-trimethyl-5,13,21-trioxahexacyclo[17.2.1.01,10.02,7.011,16.011,20]docosane-4,14,18-trione?
The canonical SMILES for (1S,2R,6R,7R,10R,11S,16S,19R,20R)-6-(furan-3-yl)-19,20-dihydroxy-7,17,17-trimethyl-5,13,21-trioxahexacyclo[17.2.1.01,10.02,7.011,16.011,20]docosane-4,14,18-trione is CC1(C)C(=O)[C@]2(O)C[C@@]34O[C@]2(O)[C@]2(COC(=O)C[C@@H]12)[C@H]3CC[C@]1(C)[C@H]4CC(=O)O[C@H]1c1ccoc1.
What is the InChIKey of (1S,2R,6R,7R,10R,11S,16S,19R,20R)-6-(furan-3-yl)-19,20-dihydroxy-7,17,17-trimethyl-5,13,21-trioxahexacyclo[17.2.1.01,10.02,7.011,16.011,20]docosane-4,14,18-trione?
The InChIKey is KZFPZDFHHOUZCZ-WDGQYQOASA-N. The full InChI is InChI=1S/C26H30O9/c1-21(2)15-8-17(27)33-12-23(15)14-4-6-22(3)16(9-18(28)34-19(22)13-5-7-32-10-13)24(14)11-25(30,20(21)29)26(23,31)35-24/h5,7,10,14-16,19,30-31H,4,6,8-9,11-12H2,1-3H3/t14-,15+,16-,19+,22-,23-,24-,25-,26-/m1/s1.
What are the key properties of (1S,2R,6R,7R,10R,11S,16S,19R,20R)-6-(furan-3-yl)-19,20-dihydroxy-7,17,17-trimethyl-5,13,21-trioxahexacyclo[17.2.1.01,10.02,7.011,16.011,20]docosane-4,14,18-trione?
(1S,2R,6R,7R,10R,11S,16S,19R,20R)-6-(furan-3-yl)-19,20-dihydroxy-7,17,17-trimethyl-5,13,21-trioxahexacyclo[17.2.1.01,10.02,7.011,16.011,20]docosane-4,14,18-trione has a molecular weight of 486.52 g/mol, XLogP of 2.05, 1 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7R,10R,11S,16S,19R,20R)-6-(furan-3-yl)-19,20-dihydroxy-7,17,17-trimethyl-5,13,21-trioxahexacyclo[17.2.1.01,10.02,7.011,16.011,20]docosane-4,14,18-trione is sourced from PubChem (CID 163002790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).