(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

C20H24O8 — CID 46882829

IUPAC(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
SMILESCOc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H](OC)[C@H](C)OC2=O
InChIInChI=1S/C20H24O8/c1-11-17(27-3)8-7-15(22)19(24)14(21)6-4-5-12-9-13(26-2)10-16(23)18(12)20(25)28-11/h4-5,7-11,14,17,19,21,23-24H,6H2,1-3H3/b5-4+,8-7-/t11-,14-,17-,19-/m0/s1
InChIKeyGLVAAPBINPHUEY-KABNTNSLSA-N
MW392.40 g/mol
LogP1.23
Rot. Bonds2

About (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

(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 (PubChem CID 46882829) has the molecular formula C20H24O8 and a molecular weight of 392.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID46882829
Molecular FormulaC20H24O8
Molecular Weight392.40 g/mol
Exact Mass392.15
IUPAC Name(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
SMILESCOc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H](OC)[C@H](C)OC2=O
InChIInChI=1S/C20H24O8/c1-11-17(27-3)8-7-15(22)19(24)14(21)6-4-5-12-9-13(26-2)10-16(23)18(12)20(25)28-11/h4-5,7-11,14,17,19,21,23-24H,6H2,1-3H3/b5-4+,8-7-/t11-,14-,17-,19-/m0/s1
InChIKeyGLVAAPBINPHUEY-KABNTNSLSA-N
XLogP1.23
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H](OC)[C@H](C)OC2=O.
What is the InChIKey of (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?
The InChIKey is GLVAAPBINPHUEY-KABNTNSLSA-N. The full InChI is InChI=1S/C20H24O8/c1-11-17(27-3)8-7-15(22)19(24)14(21)6-4-5-12-9-13(26-2)10-16(23)18(12)20(25)28-11/h4-5,7-11,14,17,19,21,23-24H,6H2,1-3H3/b5-4+,8-7-/t11-,14-,17-,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 392.40 g/mol, XLogP of 1.23, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 46882829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).