(4S,11S,12E)-11,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione

C18H22O6 — CID 162623626

IUPAC(4S,11S,12E)-11,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
SMILESC[C@H]1CCCC(=O)CC[C@H](O)/C=C/c2cc(O)cc(O)c2C(=O)O1
InChIInChI=1S/C18H22O6/c1-11-3-2-4-13(19)7-8-14(20)6-5-12-9-15(21)10-16(22)17(12)18(23)24-11/h5-6,9-11,14,20-22H,2-4,7-8H2,1H3/b6-5+/t11-,14+/m0/s1
InChIKeyJHBGKFJOJVLUMC-YNVXZPTESA-N
MW334.37 g/mol
LogP2.55
Rot. Bonds

About (4S,11S,12E)-11,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione

(4S,11S,12E)-11,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione (PubChem CID 162623626) has the molecular formula C18H22O6 and a molecular weight of 334.37 g/mol. Its IUPAC name is (4S,11S,12E)-11,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione.

Molecular Properties

Compound Name(4S,11S,12E)-11,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
PubChem CID162623626
Molecular FormulaC18H22O6
Molecular Weight334.37 g/mol
Exact Mass334.14
IUPAC Name(4S,11S,12E)-11,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
SMILESC[C@H]1CCCC(=O)CC[C@H](O)/C=C/c2cc(O)cc(O)c2C(=O)O1
InChIInChI=1S/C18H22O6/c1-11-3-2-4-13(19)7-8-14(20)6-5-12-9-15(21)10-16(22)17(12)18(23)24-11/h5-6,9-11,14,20-22H,2-4,7-8H2,1H3/b6-5+/t11-,14+/m0/s1
InChIKeyJHBGKFJOJVLUMC-YNVXZPTESA-N
XLogP2.55
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S,11S,12E)-11,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione?
The IUPAC name of (4S,11S,12E)-11,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione (CID 162623626) is (4S,11S,12E)-11,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione.
What is the SMILES notation for (4S,11S,12E)-11,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione?
The canonical SMILES for (4S,11S,12E)-11,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione is C[C@H]1CCCC(=O)CC[C@H](O)/C=C/c2cc(O)cc(O)c2C(=O)O1.
What is the InChIKey of (4S,11S,12E)-11,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione?
The InChIKey is JHBGKFJOJVLUMC-YNVXZPTESA-N. The full InChI is InChI=1S/C18H22O6/c1-11-3-2-4-13(19)7-8-14(20)6-5-12-9-15(21)10-16(22)17(12)18(23)24-11/h5-6,9-11,14,20-22H,2-4,7-8H2,1H3/b6-5+/t11-,14+/m0/s1.
What are the key properties of (4S,11S,12E)-11,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione?
(4S,11S,12E)-11,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione has a molecular weight of 334.37 g/mol, XLogP of 2.55, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,11S,12E)-11,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione is sourced from PubChem (CID 162623626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).