(6Z,12E)-9,10,18-trihydroxy-15,16-dimethoxy-4,13-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione

C21H26O8 — CID 10223009

IUPAC(6Z,12E)-9,10,18-trihydroxy-15,16-dimethoxy-4,13-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
SMILESCOc1cc(O)c2c(c1OC)/C(C)=C/CC(O)C(O)C(=O)/C=C\CC(C)OC2=O
InChIInChI=1S/C21H26O8/c1-11-8-9-14(23)19(25)13(22)7-5-6-12(2)29-21(26)18-15(24)10-16(27-3)20(28-4)17(11)18/h5,7-8,10,12,14,19,23-25H,6,9H2,1-4H3/b7-5-,11-8+
InChIKeyZPQLJBANNABHLF-UKJSTWFMSA-N
MW406.43 g/mol
LogP2.00
Rot. Bonds2

About (6Z,12E)-9,10,18-trihydroxy-15,16-dimethoxy-4,13-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione

(6Z,12E)-9,10,18-trihydroxy-15,16-dimethoxy-4,13-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione (PubChem CID 10223009) has the molecular formula C21H26O8 and a molecular weight of 406.43 g/mol. Its IUPAC name is (6Z,12E)-9,10,18-trihydroxy-15,16-dimethoxy-4,13-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione.

Molecular Properties

Compound Name(6Z,12E)-9,10,18-trihydroxy-15,16-dimethoxy-4,13-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
PubChem CID10223009
Molecular FormulaC21H26O8
Molecular Weight406.43 g/mol
Exact Mass406.16
IUPAC Name(6Z,12E)-9,10,18-trihydroxy-15,16-dimethoxy-4,13-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
SMILESCOc1cc(O)c2c(c1OC)/C(C)=C/CC(O)C(O)C(=O)/C=C\CC(C)OC2=O
InChIInChI=1S/C21H26O8/c1-11-8-9-14(23)19(25)13(22)7-5-6-12(2)29-21(26)18-15(24)10-16(27-3)20(28-4)17(11)18/h5,7-8,10,12,14,19,23-25H,6,9H2,1-4H3/b7-5-,11-8+
InChIKeyZPQLJBANNABHLF-UKJSTWFMSA-N
XLogP2.00
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (6Z,12E)-9,10,18-trihydroxy-15,16-dimethoxy-4,13-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione with MolForge

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Related Compounds

(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
(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-15,16-dimethoxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 59466782
(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
(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
8-hydroxy-5,6-dimethoxy-3-methyl-3,4-dihydroisochromen-1-one
CID 15677559
(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
(4S,6Z,9S,10R,12E)-9,10,18-trihydroxy-16-(methoxymethoxy)-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 59467208
(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,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

Frequently Asked Questions

What is the IUPAC name of (6Z,12E)-9,10,18-trihydroxy-15,16-dimethoxy-4,13-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
The IUPAC name of (6Z,12E)-9,10,18-trihydroxy-15,16-dimethoxy-4,13-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione (CID 10223009) is (6Z,12E)-9,10,18-trihydroxy-15,16-dimethoxy-4,13-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione.
What is the SMILES notation for (6Z,12E)-9,10,18-trihydroxy-15,16-dimethoxy-4,13-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
The canonical SMILES for (6Z,12E)-9,10,18-trihydroxy-15,16-dimethoxy-4,13-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione is COc1cc(O)c2c(c1OC)/C(C)=C/CC(O)C(O)C(=O)/C=C\CC(C)OC2=O.
What is the InChIKey of (6Z,12E)-9,10,18-trihydroxy-15,16-dimethoxy-4,13-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
The InChIKey is ZPQLJBANNABHLF-UKJSTWFMSA-N. The full InChI is InChI=1S/C21H26O8/c1-11-8-9-14(23)19(25)13(22)7-5-6-12(2)29-21(26)18-15(24)10-16(27-3)20(28-4)17(11)18/h5,7-8,10,12,14,19,23-25H,6,9H2,1-4H3/b7-5-,11-8+.
What are the key properties of (6Z,12E)-9,10,18-trihydroxy-15,16-dimethoxy-4,13-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
(6Z,12E)-9,10,18-trihydroxy-15,16-dimethoxy-4,13-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione has a molecular weight of 406.43 g/mol, XLogP of 2.00, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,12E)-9,10,18-trihydroxy-15,16-dimethoxy-4,13-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione is sourced from PubChem (CID 10223009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).