(4R,5S,6S,8Z,11R)-4,5,6,15,17-pentahydroxy-11-methyl-2,12-dioxabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraene-7,13-dione

C17H20O9 — CID 44597574

IUPAC(4R,5S,6S,8Z,11R)-4,5,6,15,17-pentahydroxy-11-methyl-2,12-dioxabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraene-7,13-dione
SMILESC[C@@H]1C/C=C\C(=O)[C@@H](O)[C@@H](O)[C@H](O)COc2cc(O)cc(O)c2C(=O)O1
InChIInChI=1S/C17H20O9/c1-8-3-2-4-10(19)15(22)16(23)12(21)7-25-13-6-9(18)5-11(20)14(13)17(24)26-8/h2,4-6,8,12,15-16,18,20-23H,3,7H2,1H3/b4-2-/t8-,12-,15-,16+/m1/s1
InChIKeyJKCBHYZOQNPCLU-HPOJCQKCSA-N
MW368.34 g/mol
LogP-0.37
Rot. Bonds

About (4R,5S,6S,8Z,11R)-4,5,6,15,17-pentahydroxy-11-methyl-2,12-dioxabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraene-7,13-dione

(4R,5S,6S,8Z,11R)-4,5,6,15,17-pentahydroxy-11-methyl-2,12-dioxabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraene-7,13-dione (PubChem CID 44597574) has the molecular formula C17H20O9 and a molecular weight of 368.34 g/mol. Its IUPAC name is (4R,5S,6S,8Z,11R)-4,5,6,15,17-pentahydroxy-11-methyl-2,12-dioxabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraene-7,13-dione.

Molecular Properties

Compound Name(4R,5S,6S,8Z,11R)-4,5,6,15,17-pentahydroxy-11-methyl-2,12-dioxabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraene-7,13-dione
PubChem CID44597574
Molecular FormulaC17H20O9
Molecular Weight368.34 g/mol
Exact Mass368.11
IUPAC Name(4R,5S,6S,8Z,11R)-4,5,6,15,17-pentahydroxy-11-methyl-2,12-dioxabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraene-7,13-dione
SMILESC[C@@H]1C/C=C\C(=O)[C@@H](O)[C@@H](O)[C@H](O)COc2cc(O)cc(O)c2C(=O)O1
InChIInChI=1S/C17H20O9/c1-8-3-2-4-10(19)15(22)16(23)12(21)7-25-13-6-9(18)5-11(20)14(13)17(24)26-8/h2,4-6,8,12,15-16,18,20-23H,3,7H2,1H3/b4-2-/t8-,12-,15-,16+/m1/s1
InChIKeyJKCBHYZOQNPCLU-HPOJCQKCSA-N
XLogP-0.37
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 5-0.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (4R,5S,6S,8Z,11R)-4,5,6,15,17-pentahydroxy-11-methyl-2,12-dioxabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraene-7,13-dione with MolForge

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Related Compounds

(6S,7S,9Z,12S)-6,7,16,18-tetrahydroxy-12-methyl-2,13-dioxabicyclo[13.4.0]nonadeca-1(19),9,15,17-tetraene-8,14-dione
CID 71273329
6,7,16,18-tetrahydroxy-12-methyl-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione
CID 73228823
(4S,6S,7S,9Z,12S)-6,7,16-trihydroxy-18-methoxy-12-methyl-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione
CID 168972845
(2S,4S,6S,7S,9Z,12S)-6,7,16-trihydroxy-18-methoxy-12-methyl-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione
CID 154584061
(2R,4R,6S,7S,9E,12S)-6,7,16-trihydroxy-18-methoxy-12-methyl-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione
CID 11728572
(4S,9S,10S,12Z)-9,10,18-trihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 163036879
(4S,6E,9R,10R)-9,10,18-trihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 156580487
sulfane;(6Z,9S,10S,12E)-9,10,18-trihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 134694197
(6S,7S,9Z,12S)-6,7,16-trihydroxy-18-methoxy-12-methyl-13-oxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione
CID 59466773
(4S,6Z,9S,10S)-9,10,18-trihydroxy-4,16-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,8-dione
CID 58373428
(4S,6Z,9S,10R)-9,10,18-trihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,8-dione
CID 6918504
(2R,4R,6S,7S,9Z,12S)-6,16-dihydroxy-7,18-dimethoxy-12-methyl-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione
CID 102087754

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,8Z,11R)-4,5,6,15,17-pentahydroxy-11-methyl-2,12-dioxabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraene-7,13-dione?
The IUPAC name of (4R,5S,6S,8Z,11R)-4,5,6,15,17-pentahydroxy-11-methyl-2,12-dioxabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraene-7,13-dione (CID 44597574) is (4R,5S,6S,8Z,11R)-4,5,6,15,17-pentahydroxy-11-methyl-2,12-dioxabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraene-7,13-dione.
What is the SMILES notation for (4R,5S,6S,8Z,11R)-4,5,6,15,17-pentahydroxy-11-methyl-2,12-dioxabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraene-7,13-dione?
The canonical SMILES for (4R,5S,6S,8Z,11R)-4,5,6,15,17-pentahydroxy-11-methyl-2,12-dioxabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraene-7,13-dione is C[C@@H]1C/C=C\C(=O)[C@@H](O)[C@@H](O)[C@H](O)COc2cc(O)cc(O)c2C(=O)O1.
What is the InChIKey of (4R,5S,6S,8Z,11R)-4,5,6,15,17-pentahydroxy-11-methyl-2,12-dioxabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraene-7,13-dione?
The InChIKey is JKCBHYZOQNPCLU-HPOJCQKCSA-N. The full InChI is InChI=1S/C17H20O9/c1-8-3-2-4-10(19)15(22)16(23)12(21)7-25-13-6-9(18)5-11(20)14(13)17(24)26-8/h2,4-6,8,12,15-16,18,20-23H,3,7H2,1H3/b4-2-/t8-,12-,15-,16+/m1/s1.
What are the key properties of (4R,5S,6S,8Z,11R)-4,5,6,15,17-pentahydroxy-11-methyl-2,12-dioxabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraene-7,13-dione?
(4R,5S,6S,8Z,11R)-4,5,6,15,17-pentahydroxy-11-methyl-2,12-dioxabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraene-7,13-dione has a molecular weight of 368.34 g/mol, XLogP of -0.37, 0 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S,8Z,11R)-4,5,6,15,17-pentahydroxy-11-methyl-2,12-dioxabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraene-7,13-dione is sourced from PubChem (CID 44597574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).