(6Z,10S,12E)-10,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;hydrate

C17H20O6 — CID 162175228

IUPAC(6Z,10S,12E)-10,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;hydrate
SMILESO.O=C1/C=C\CCOC(=O)c2c(O)cccc2/C=C/C[C@H](O)C1
InChIInChI=1S/C17H18O5.H2O/c18-13-7-1-2-10-22-17(21)16-12(6-4-9-15(16)20)5-3-8-14(19)11-13;/h1,3-7,9,14,19-20H,2,8,10-11H2;1H2/b5-3+,7-1-;/t14-;/m0./s1
InChIKeyPMKDDFONRVJMBJ-CFIWLRRWSA-N
MW320.34 g/mol
LogP1.41
Rot. Bonds

About (6Z,10S,12E)-10,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;hydrate

(6Z,10S,12E)-10,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;hydrate (PubChem CID 162175228) has the molecular formula C17H20O6 and a molecular weight of 320.34 g/mol. Its IUPAC name is (6Z,10S,12E)-10,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;hydrate.

Molecular Properties

Compound Name(6Z,10S,12E)-10,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;hydrate
PubChem CID162175228
Molecular FormulaC17H20O6
Molecular Weight320.34 g/mol
Exact Mass320.13
IUPAC Name(6Z,10S,12E)-10,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;hydrate
SMILESO.O=C1/C=C\CCOC(=O)c2c(O)cccc2/C=C/C[C@H](O)C1
InChIInChI=1S/C17H18O5.H2O/c18-13-7-1-2-10-22-17(21)16-12(6-4-9-15(16)20)5-3-8-14(19)11-13;/h1,3-7,9,14,19-20H,2,8,10-11H2;1H2/b5-3+,7-1-;/t14-;/m0./s1
InChIKeyPMKDDFONRVJMBJ-CFIWLRRWSA-N
XLogP1.41
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (6Z,10S,12E)-10,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6Z,10S,12E)-10,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;hydrate?
The IUPAC name of (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) is (6Z,10S,12E)-10,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;hydrate.
What is the SMILES notation for (6Z,10S,12E)-10,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;hydrate?
The canonical SMILES for (6Z,10S,12E)-10,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;hydrate is O.O=C1/C=C\CCOC(=O)c2c(O)cccc2/C=C/C[C@H](O)C1.
What is the InChIKey of (6Z,10S,12E)-10,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;hydrate?
The InChIKey is PMKDDFONRVJMBJ-CFIWLRRWSA-N. The full InChI is InChI=1S/C17H18O5.H2O/c18-13-7-1-2-10-22-17(21)16-12(6-4-9-15(16)20)5-3-8-14(19)11-13;/h1,3-7,9,14,19-20H,2,8,10-11H2;1H2/b5-3+,7-1-;/t14-;/m0./s1.
What are the key properties of (6Z,10S,12E)-10,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;hydrate?
(6Z,10S,12E)-10,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;hydrate has a molecular weight of 320.34 g/mol, XLogP of 1.41, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,10S,12E)-10,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;hydrate is sourced from PubChem (CID 162175228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).