(8R,9Z,12R,13R,15E)-12,13,21-trihydroxy-19-methoxy-3-oxatricyclo[15.4.0.04,8]henicosa-1(17),9,15,18,20-pentaene-2,11-dione

C21H24O7 — CID 59467249

IUPAC(8R,9Z,12R,13R,15E)-12,13,21-trihydroxy-19-methoxy-3-oxatricyclo[15.4.0.04,8]henicosa-1(17),9,15,18,20-pentaene-2,11-dione
SMILESCOc1cc(O)c2c(c1)/C=C/C[C@@H](O)[C@@H](O)C(=O)/C=C\[C@H]1CCCC1OC2=O
InChIInChI=1S/C21H24O7/c1-27-14-10-13-5-2-6-15(22)20(25)16(23)9-8-12-4-3-7-18(12)28-21(26)19(13)17(24)11-14/h2,5,8-12,15,18,20,22,24-25H,3-4,6-7H2,1H3/b5-2+,9-8-/t12-,15-,18?,20-/m1/s1
InChIKeyQKIMHGVNYKGHRA-AUMHXMJYSA-N
MW388.42 g/mol
LogP1.99
Rot. Bonds1

About (8R,9Z,12R,13R,15E)-12,13,21-trihydroxy-19-methoxy-3-oxatricyclo[15.4.0.04,8]henicosa-1(17),9,15,18,20-pentaene-2,11-dione

(8R,9Z,12R,13R,15E)-12,13,21-trihydroxy-19-methoxy-3-oxatricyclo[15.4.0.04,8]henicosa-1(17),9,15,18,20-pentaene-2,11-dione (PubChem CID 59467249) has the molecular formula C21H24O7 and a molecular weight of 388.42 g/mol. Its IUPAC name is (8R,9Z,12R,13R,15E)-12,13,21-trihydroxy-19-methoxy-3-oxatricyclo[15.4.0.04,8]henicosa-1(17),9,15,18,20-pentaene-2,11-dione.

Molecular Properties

Compound Name(8R,9Z,12R,13R,15E)-12,13,21-trihydroxy-19-methoxy-3-oxatricyclo[15.4.0.04,8]henicosa-1(17),9,15,18,20-pentaene-2,11-dione
PubChem CID59467249
Molecular FormulaC21H24O7
Molecular Weight388.42 g/mol
Exact Mass388.15
IUPAC Name(8R,9Z,12R,13R,15E)-12,13,21-trihydroxy-19-methoxy-3-oxatricyclo[15.4.0.04,8]henicosa-1(17),9,15,18,20-pentaene-2,11-dione
SMILESCOc1cc(O)c2c(c1)/C=C/C[C@@H](O)[C@@H](O)C(=O)/C=C\[C@H]1CCCC1OC2=O
InChIInChI=1S/C21H24O7/c1-27-14-10-13-5-2-6-15(22)20(25)16(23)9-8-12-4-3-7-18(12)28-21(26)19(13)17(24)11-14/h2,5,8-12,15,18,20,22,24-25H,3-4,6-7H2,1H3/b5-2+,9-8-/t12-,15-,18?,20-/m1/s1
InChIKeyQKIMHGVNYKGHRA-AUMHXMJYSA-N
XLogP1.99
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (8R,9Z,12R,13R,15E)-12,13,21-trihydroxy-19-methoxy-3-oxatricyclo[15.4.0.04,8]henicosa-1(17),9,15,18,20-pentaene-2,11-dione with MolForge

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Related Compounds

(10E,13S,14S,16Z)-5,13,14-trihydroxy-7-methoxy-2-oxatricyclo[16.4.0.04,9]docosa-4(9),5,7,10,16-pentaene-3,15-dione
CID 59466633
(4S,8R,9Z,12S,13S,15E)-12,13,21-trihydroxy-19-methyl-3-oxatricyclo[15.4.0.04,8]henicosa-1(17),9,15,18,20-pentaene-2,11-dione
CID 58304382
(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-5,16-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 46882829
(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
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
(6Z,12E)-9,10,18-trihydroxy-16-methoxy-4-methyl-5-(trifluoromethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 58750184
(4S,8S,9R,10S)-8,9,10,18-tetrahydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-2-one
CID 162902431
(4S,5S,6Z,9S,10S,12E)-5-fluoro-9,10,18-trihydroxy-16-methoxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 59467025
(6E,10S,12E)-7-fluoro-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 58750355
(4Z,7R,8R,10E)-5-fluoro-7,8,16-trihydroxy-14-methoxy-3-oxabicyclo[10.4.0]hexadeca-1(12),4,10,13,15-pentaene-2,6-dione
CID 46882178
(3E,13S)-9-hydroxy-7-methoxy-13-methyl-12,19-dioxatricyclo[13.3.1.05,10]nonadeca-3,5(10),6,8-tetraen-11-one
CID 154584062

Frequently Asked Questions

What is the IUPAC name of (8R,9Z,12R,13R,15E)-12,13,21-trihydroxy-19-methoxy-3-oxatricyclo[15.4.0.04,8]henicosa-1(17),9,15,18,20-pentaene-2,11-dione?
The IUPAC name of (8R,9Z,12R,13R,15E)-12,13,21-trihydroxy-19-methoxy-3-oxatricyclo[15.4.0.04,8]henicosa-1(17),9,15,18,20-pentaene-2,11-dione (CID 59467249) is (8R,9Z,12R,13R,15E)-12,13,21-trihydroxy-19-methoxy-3-oxatricyclo[15.4.0.04,8]henicosa-1(17),9,15,18,20-pentaene-2,11-dione.
What is the SMILES notation for (8R,9Z,12R,13R,15E)-12,13,21-trihydroxy-19-methoxy-3-oxatricyclo[15.4.0.04,8]henicosa-1(17),9,15,18,20-pentaene-2,11-dione?
The canonical SMILES for (8R,9Z,12R,13R,15E)-12,13,21-trihydroxy-19-methoxy-3-oxatricyclo[15.4.0.04,8]henicosa-1(17),9,15,18,20-pentaene-2,11-dione is COc1cc(O)c2c(c1)/C=C/C[C@@H](O)[C@@H](O)C(=O)/C=C\[C@H]1CCCC1OC2=O.
What is the InChIKey of (8R,9Z,12R,13R,15E)-12,13,21-trihydroxy-19-methoxy-3-oxatricyclo[15.4.0.04,8]henicosa-1(17),9,15,18,20-pentaene-2,11-dione?
The InChIKey is QKIMHGVNYKGHRA-AUMHXMJYSA-N. The full InChI is InChI=1S/C21H24O7/c1-27-14-10-13-5-2-6-15(22)20(25)16(23)9-8-12-4-3-7-18(12)28-21(26)19(13)17(24)11-14/h2,5,8-12,15,18,20,22,24-25H,3-4,6-7H2,1H3/b5-2+,9-8-/t12-,15-,18?,20-/m1/s1.
What are the key properties of (8R,9Z,12R,13R,15E)-12,13,21-trihydroxy-19-methoxy-3-oxatricyclo[15.4.0.04,8]henicosa-1(17),9,15,18,20-pentaene-2,11-dione?
(8R,9Z,12R,13R,15E)-12,13,21-trihydroxy-19-methoxy-3-oxatricyclo[15.4.0.04,8]henicosa-1(17),9,15,18,20-pentaene-2,11-dione has a molecular weight of 388.42 g/mol, XLogP of 1.99, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9Z,12R,13R,15E)-12,13,21-trihydroxy-19-methoxy-3-oxatricyclo[15.4.0.04,8]henicosa-1(17),9,15,18,20-pentaene-2,11-dione is sourced from PubChem (CID 59467249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).