(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

C21H26O8 — CID 59466782

IUPAC(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
SMILESCOc1cc(O)c2c(c1OC)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O
InChIInChI=1S/C21H26O8/c1-11-8-9-15(23)19(25)14(22)7-5-6-13-18(21(26)29-12(11)2)16(24)10-17(27-3)20(13)28-4/h5-6,8-12,14,19,22,24-25H,7H2,1-4H3/b6-5+,9-8-/t11-,12+,14+,19+/m1/s1
InChIKeyBYVRWLKOSUCADK-LUFWPGOISA-N
MW406.43 g/mol
LogP1.85
Rot. Bonds2

About (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

(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 (PubChem CID 59466782) has the molecular formula C21H26O8 and a molecular weight of 406.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59466782
Molecular FormulaC21H26O8
Molecular Weight406.43 g/mol
Exact Mass406.16
IUPAC Name(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
SMILESCOc1cc(O)c2c(c1OC)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O
InChIInChI=1S/C21H26O8/c1-11-8-9-15(23)19(25)14(22)7-5-6-13-18(21(26)29-12(11)2)16(24)10-17(27-3)20(13)28-4/h5-6,8-12,14,19,22,24-25H,7H2,1-4H3/b6-5+,9-8-/t11-,12+,14+,19+/m1/s1
InChIKeyBYVRWLKOSUCADK-LUFWPGOISA-N
XLogP1.85
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 ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(O)c2c(c1OC)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O.
What is the InChIKey of (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?
The InChIKey is BYVRWLKOSUCADK-LUFWPGOISA-N. The full InChI is InChI=1S/C21H26O8/c1-11-8-9-15(23)19(25)14(22)7-5-6-13-18(21(26)29-12(11)2)16(24)10-17(27-3)20(13)28-4/h5-6,8-12,14,19,22,24-25H,7H2,1-4H3/b6-5+,9-8-/t11-,12+,14+,19+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 406.43 g/mol, XLogP of 1.85, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59466782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).