(1S,2R,5S,8S,10S,11S,13S,16S)-8-(furan-3-yl)-1,5,16-trihydroxy-2,10-dimethyl-7,14-dioxatetracyclo[11.2.1.02,11.05,10]hexadecane-6,15-dione

C20H24O8 — CID 163188236

IUPAC(1S,2R,5S,8S,10S,11S,13S,16S)-8-(furan-3-yl)-1,5,16-trihydroxy-2,10-dimethyl-7,14-dioxatetracyclo[11.2.1.02,11.05,10]hexadecane-6,15-dione
SMILESC[C@@]12C[C@@H](c3ccoc3)OC(=O)[C@]1(O)CC[C@]1(C)[C@H]2C[C@@H]2OC(=O)[C@@]1(O)[C@H]2O
InChIInChI=1S/C20H24O8/c1-17-4-5-19(24)15(22)28-12(10-3-6-26-9-10)8-18(19,2)13(17)7-11-14(21)20(17,25)16(23)27-11/h3,6,9,11-14,21,24-25H,4-5,7-8H2,1-2H3/t11-,12-,13+,14-,17+,18-,19+,20-/m0/s1
InChIKeyQWQDORALTITXKO-AMHCDYHDSA-N
MW392.40 g/mol
LogP0.84
Rot. Bonds1

About (1S,2R,5S,8S,10S,11S,13S,16S)-8-(furan-3-yl)-1,5,16-trihydroxy-2,10-dimethyl-7,14-dioxatetracyclo[11.2.1.02,11.05,10]hexadecane-6,15-dione

(1S,2R,5S,8S,10S,11S,13S,16S)-8-(furan-3-yl)-1,5,16-trihydroxy-2,10-dimethyl-7,14-dioxatetracyclo[11.2.1.02,11.05,10]hexadecane-6,15-dione (PubChem CID 163188236) has the molecular formula C20H24O8 and a molecular weight of 392.40 g/mol. Its IUPAC name is (1S,2R,5S,8S,10S,11S,13S,16S)-8-(furan-3-yl)-1,5,16-trihydroxy-2,10-dimethyl-7,14-dioxatetracyclo[11.2.1.02,11.05,10]hexadecane-6,15-dione.

Molecular Properties

Compound Name(1S,2R,5S,8S,10S,11S,13S,16S)-8-(furan-3-yl)-1,5,16-trihydroxy-2,10-dimethyl-7,14-dioxatetracyclo[11.2.1.02,11.05,10]hexadecane-6,15-dione
PubChem CID163188236
Molecular FormulaC20H24O8
Molecular Weight392.40 g/mol
Exact Mass392.15
IUPAC Name(1S,2R,5S,8S,10S,11S,13S,16S)-8-(furan-3-yl)-1,5,16-trihydroxy-2,10-dimethyl-7,14-dioxatetracyclo[11.2.1.02,11.05,10]hexadecane-6,15-dione
SMILESC[C@@]12C[C@@H](c3ccoc3)OC(=O)[C@]1(O)CC[C@]1(C)[C@H]2C[C@@H]2OC(=O)[C@@]1(O)[C@H]2O
InChIInChI=1S/C20H24O8/c1-17-4-5-19(24)15(22)28-12(10-3-6-26-9-10)8-18(19,2)13(17)7-11-14(21)20(17,25)16(23)27-11/h3,6,9,11-14,21,24-25H,4-5,7-8H2,1-2H3/t11-,12-,13+,14-,17+,18-,19+,20-/m0/s1
InChIKeyQWQDORALTITXKO-AMHCDYHDSA-N
XLogP0.84
TPSA126.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1S,2R,5S,8S,10S,11S,13S,16S)-8-(furan-3-yl)-1,5,16-trihydroxy-2,10-dimethyl-7,14-dioxatetracyclo[11.2.1.02,11.05,10]hexadecane-6,15-dione with MolForge

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Related Compounds

methyl (1S,2S,4S,7R,10R,11S,12S,14S)-4-(furan-3-yl)-7-hydroxy-2,10-dimethyl-6-oxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,13-dioxatetracyclo[8.5.0.02,7.012,14]pentadecane-11-carboxylate
CID 71473354
(3R,4R,4aS,5'R,7S,8R,8aR)-5'-(furan-3-yl)-3,4,7,8a-tetrahydroxy-4,4a,7-trimethylspiro[2,3,5,6-tetrahydro-1H-naphthalene-8,3'-oxolane]-2'-one
CID 163034015
(1S,2S,4S,7R,9R,12S,16S)-4-(furan-3-yl)-7-hydroxy-2,16-dimethyl-12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadec-13-ene-6,11-dione
CID 24762503
(1S,2R,3S,5'R,6R,7R)-5'-(furan-3-yl)-3-hydroxy-3,6,7-trimethylspiro[9-oxatricyclo[5.2.2.01,6]undecane-2,3'-oxolane]-2',8-dione
CID 14707184
(2S,4aS,6aS,7R,8S,10aR,10bR)-2-(furan-3-yl)-7,8-dihydroxy-6a,7,10b-trimethyl-2,4a,5,6,8,9,10,10a-octahydro-1H-benzo[f]isochromen-4-one
CID 163036741
(3R,4R,4aS,5'R,7R,8R,8aR)-5'-(furan-3-yl)-3,4,8a-trihydroxy-4,4a,7-trimethylspiro[1,2,3,5,6,7-hexahydronaphthalene-8,3'-oxolane]-2'-one
CID 162852044
5'-(furan-3-yl)-8-hydroxy-8-methylspiro[3a,4,5,6,6a,9-hexahydro-1H-benzo[d][2]benzofuran-7,3'-oxolane]-2',3,10-trione
CID 14829114
methyl (2S,4aR,8R,10aR,10bS)-2-(furan-3-yl)-4a-hydroxy-10b-methyl-4-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,8,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate
CID 10392456
methyl 7-(furan-3-yl)-9-methyl-4,16-dioxo-3,6,14,17-tetraoxahexacyclo[10.3.2.12,5.01,10.05,9.013,15]octadecane-15-carboxylate
CID 162969812
(1S,4R,7S,9R,10R,12S)-7-(furan-3-yl)-12-hydroxy-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadec-13-ene-5,15-dione
CID 162965640
(5'S,6aS,7S,8S,10R,10aR)-5'-(furan-3-yl)-8,10-dihydroxy-8-methylspiro[1,5,6,6a,9,10-hexahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2',3-dione
CID 12011159
methyl (4aR,9S,10R,10aR,10bR)-2-(furan-3-yl)-4a,9,10,10a-tetrahydroxy-6,10b-dimethyl-4-oxo-2,5,6,6a,9,10-hexahydro-1H-benzo[f]isochromene-7-carboxylate
CID 163673951

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,8S,10S,11S,13S,16S)-8-(furan-3-yl)-1,5,16-trihydroxy-2,10-dimethyl-7,14-dioxatetracyclo[11.2.1.02,11.05,10]hexadecane-6,15-dione?
The IUPAC name of (1S,2R,5S,8S,10S,11S,13S,16S)-8-(furan-3-yl)-1,5,16-trihydroxy-2,10-dimethyl-7,14-dioxatetracyclo[11.2.1.02,11.05,10]hexadecane-6,15-dione (CID 163188236) is (1S,2R,5S,8S,10S,11S,13S,16S)-8-(furan-3-yl)-1,5,16-trihydroxy-2,10-dimethyl-7,14-dioxatetracyclo[11.2.1.02,11.05,10]hexadecane-6,15-dione.
What is the SMILES notation for (1S,2R,5S,8S,10S,11S,13S,16S)-8-(furan-3-yl)-1,5,16-trihydroxy-2,10-dimethyl-7,14-dioxatetracyclo[11.2.1.02,11.05,10]hexadecane-6,15-dione?
The canonical SMILES for (1S,2R,5S,8S,10S,11S,13S,16S)-8-(furan-3-yl)-1,5,16-trihydroxy-2,10-dimethyl-7,14-dioxatetracyclo[11.2.1.02,11.05,10]hexadecane-6,15-dione is C[C@@]12C[C@@H](c3ccoc3)OC(=O)[C@]1(O)CC[C@]1(C)[C@H]2C[C@@H]2OC(=O)[C@@]1(O)[C@H]2O.
What is the InChIKey of (1S,2R,5S,8S,10S,11S,13S,16S)-8-(furan-3-yl)-1,5,16-trihydroxy-2,10-dimethyl-7,14-dioxatetracyclo[11.2.1.02,11.05,10]hexadecane-6,15-dione?
The InChIKey is QWQDORALTITXKO-AMHCDYHDSA-N. The full InChI is InChI=1S/C20H24O8/c1-17-4-5-19(24)15(22)28-12(10-3-6-26-9-10)8-18(19,2)13(17)7-11-14(21)20(17,25)16(23)27-11/h3,6,9,11-14,21,24-25H,4-5,7-8H2,1-2H3/t11-,12-,13+,14-,17+,18-,19+,20-/m0/s1.
What are the key properties of (1S,2R,5S,8S,10S,11S,13S,16S)-8-(furan-3-yl)-1,5,16-trihydroxy-2,10-dimethyl-7,14-dioxatetracyclo[11.2.1.02,11.05,10]hexadecane-6,15-dione?
(1S,2R,5S,8S,10S,11S,13S,16S)-8-(furan-3-yl)-1,5,16-trihydroxy-2,10-dimethyl-7,14-dioxatetracyclo[11.2.1.02,11.05,10]hexadecane-6,15-dione has a molecular weight of 392.40 g/mol, XLogP of 0.84, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,8S,10S,11S,13S,16S)-8-(furan-3-yl)-1,5,16-trihydroxy-2,10-dimethyl-7,14-dioxatetracyclo[11.2.1.02,11.05,10]hexadecane-6,15-dione is sourced from PubChem (CID 163188236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).