(4S,6Z,10S,12E)-10,21-dihydroxy-4-methyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione

C20H20O6 — CID 58750363

IUPAC(4S,6Z,10S,12E)-10,21-dihydroxy-4-methyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione
SMILESC[C@H]1C/C=C\C(=O)C[C@@H](O)C/C=C/c2c(c(O)cc3occc23)C(=O)O1
InChIInChI=1S/C20H20O6/c1-12-4-2-5-13(21)10-14(22)6-3-7-16-15-8-9-25-18(15)11-17(23)19(16)20(24)26-12/h2-3,5,7-9,11-12,14,22-23H,4,6,10H2,1H3/b5-2-,7-3+/t12-,14-/m0/s1
InChIKeyPFEGEKMBLUOXOE-DSEIBJCBSA-N
MW356.37 g/mol
LogP3.37
Rot. Bonds

About (4S,6Z,10S,12E)-10,21-dihydroxy-4-methyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione

(4S,6Z,10S,12E)-10,21-dihydroxy-4-methyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione (PubChem CID 58750363) has the molecular formula C20H20O6 and a molecular weight of 356.37 g/mol. Its IUPAC name is (4S,6Z,10S,12E)-10,21-dihydroxy-4-methyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione.

Molecular Properties

Compound Name(4S,6Z,10S,12E)-10,21-dihydroxy-4-methyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione
PubChem CID58750363
Molecular FormulaC20H20O6
Molecular Weight356.37 g/mol
Exact Mass356.13
IUPAC Name(4S,6Z,10S,12E)-10,21-dihydroxy-4-methyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione
SMILESC[C@H]1C/C=C\C(=O)C[C@@H](O)C/C=C/c2c(c(O)cc3occc23)C(=O)O1
InChIInChI=1S/C20H20O6/c1-12-4-2-5-13(21)10-14(22)6-3-7-16-15-8-9-25-18(15)11-17(23)19(16)20(24)26-12/h2-3,5,7-9,11-12,14,22-23H,4,6,10H2,1H3/b5-2-,7-3+/t12-,14-/m0/s1
InChIKeyPFEGEKMBLUOXOE-DSEIBJCBSA-N
XLogP3.37
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4S,6Z,10S,12E)-10,21-dihydroxy-4-methyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione with MolForge

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Related Compounds

(4S,5S,6Z,9S,10S,12E)-9,10,21-trihydroxy-4,5-dimethyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione
CID 58304979
(4S,6Z,10S,12E)-10,18-dihydroxy-15-(4-hydroxybutyl)-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaene-2,8-dione;hydrate
CID 162238657
(4S,6Z,10S,12E)-10,18-dihydroxy-15-(3-hydroxyprop-1-ynyl)-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaene-2,8-dione;hydrate
CID 162030077
N-[[(6Z,10S,12E)-10,21-dihydroxy-2,8-dioxo-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaen-17-yl]methyl]methanesulfonamide;hydrate
CID 162042813
(6Z,10S,12E)-16-chloro-10,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 58750053
(4S)-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione
CID 91567393
(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
(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
(6Z,10S,12E)-10,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;hydrate
CID 162175228
(4R,6E,10E)-16,18-dihydroxy-4-methyl-15-(oxan-2-yl)-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaene-2,12-dione
CID 24824503
9,18-dihydroxy-4,16-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 76753985
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

Frequently Asked Questions

What is the IUPAC name of (4S,6Z,10S,12E)-10,21-dihydroxy-4-methyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione?
The IUPAC name of (4S,6Z,10S,12E)-10,21-dihydroxy-4-methyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione (CID 58750363) is (4S,6Z,10S,12E)-10,21-dihydroxy-4-methyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione.
What is the SMILES notation for (4S,6Z,10S,12E)-10,21-dihydroxy-4-methyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione?
The canonical SMILES for (4S,6Z,10S,12E)-10,21-dihydroxy-4-methyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione is C[C@H]1C/C=C\C(=O)C[C@@H](O)C/C=C/c2c(c(O)cc3occc23)C(=O)O1.
What is the InChIKey of (4S,6Z,10S,12E)-10,21-dihydroxy-4-methyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione?
The InChIKey is PFEGEKMBLUOXOE-DSEIBJCBSA-N. The full InChI is InChI=1S/C20H20O6/c1-12-4-2-5-13(21)10-14(22)6-3-7-16-15-8-9-25-18(15)11-17(23)19(16)20(24)26-12/h2-3,5,7-9,11-12,14,22-23H,4,6,10H2,1H3/b5-2-,7-3+/t12-,14-/m0/s1.
What are the key properties of (4S,6Z,10S,12E)-10,21-dihydroxy-4-methyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione?
(4S,6Z,10S,12E)-10,21-dihydroxy-4-methyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione has a molecular weight of 356.37 g/mol, XLogP of 3.37, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6Z,10S,12E)-10,21-dihydroxy-4-methyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione is sourced from PubChem (CID 58750363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).