(10E,13S,14S,16Z)-5,13,14-trihydroxy-7-methoxy-2-oxatricyclo[16.4.0.04,9]docosa-4(9),5,7,10,16-pentaene-3,15-dione

C22H26O7 — CID 59466633

IUPAC(10E,13S,14S,16Z)-5,13,14-trihydroxy-7-methoxy-2-oxatricyclo[16.4.0.04,9]docosa-4(9),5,7,10,16-pentaene-3,15-dione
SMILESCOc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\C1CCCCC1OC2=O
InChIInChI=1S/C22H26O7/c1-28-15-11-14-6-4-7-16(23)21(26)17(24)10-9-13-5-2-3-8-19(13)29-22(27)20(14)18(25)12-15/h4,6,9-13,16,19,21,23,25-26H,2-3,5,7-8H2,1H3/b6-4+,10-9-/t13?,16-,19?,21-/m0/s1
InChIKeyKLTBHHQINKJVMC-QHKXXVGUSA-N
MW402.44 g/mol
LogP2.38
Rot. Bonds1

About (10E,13S,14S,16Z)-5,13,14-trihydroxy-7-methoxy-2-oxatricyclo[16.4.0.04,9]docosa-4(9),5,7,10,16-pentaene-3,15-dione

(10E,13S,14S,16Z)-5,13,14-trihydroxy-7-methoxy-2-oxatricyclo[16.4.0.04,9]docosa-4(9),5,7,10,16-pentaene-3,15-dione (PubChem CID 59466633) has the molecular formula C22H26O7 and a molecular weight of 402.44 g/mol. Its IUPAC name is (10E,13S,14S,16Z)-5,13,14-trihydroxy-7-methoxy-2-oxatricyclo[16.4.0.04,9]docosa-4(9),5,7,10,16-pentaene-3,15-dione.

Molecular Properties

Compound Name(10E,13S,14S,16Z)-5,13,14-trihydroxy-7-methoxy-2-oxatricyclo[16.4.0.04,9]docosa-4(9),5,7,10,16-pentaene-3,15-dione
PubChem CID59466633
Molecular FormulaC22H26O7
Molecular Weight402.44 g/mol
Exact Mass402.17
IUPAC Name(10E,13S,14S,16Z)-5,13,14-trihydroxy-7-methoxy-2-oxatricyclo[16.4.0.04,9]docosa-4(9),5,7,10,16-pentaene-3,15-dione
SMILESCOc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\C1CCCCC1OC2=O
InChIInChI=1S/C22H26O7/c1-28-15-11-14-6-4-7-16(23)21(26)17(24)10-9-13-5-2-3-8-19(13)29-22(27)20(14)18(25)12-15/h4,6,9-13,16,19,21,23,25-26H,2-3,5,7-8H2,1H3/b6-4+,10-9-/t13?,16-,19?,21-/m0/s1
InChIKeyKLTBHHQINKJVMC-QHKXXVGUSA-N
XLogP2.38
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (10E,13S,14S,16Z)-5,13,14-trihydroxy-7-methoxy-2-oxatricyclo[16.4.0.04,9]docosa-4(9),5,7,10,16-pentaene-3,15-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (10E,13S,14S,16Z)-5,13,14-trihydroxy-7-methoxy-2-oxatricyclo[16.4.0.04,9]docosa-4(9),5,7,10,16-pentaene-3,15-dione?
The IUPAC name of (10E,13S,14S,16Z)-5,13,14-trihydroxy-7-methoxy-2-oxatricyclo[16.4.0.04,9]docosa-4(9),5,7,10,16-pentaene-3,15-dione (CID 59466633) is (10E,13S,14S,16Z)-5,13,14-trihydroxy-7-methoxy-2-oxatricyclo[16.4.0.04,9]docosa-4(9),5,7,10,16-pentaene-3,15-dione.
What is the SMILES notation for (10E,13S,14S,16Z)-5,13,14-trihydroxy-7-methoxy-2-oxatricyclo[16.4.0.04,9]docosa-4(9),5,7,10,16-pentaene-3,15-dione?
The canonical SMILES for (10E,13S,14S,16Z)-5,13,14-trihydroxy-7-methoxy-2-oxatricyclo[16.4.0.04,9]docosa-4(9),5,7,10,16-pentaene-3,15-dione is COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\C1CCCCC1OC2=O.
What is the InChIKey of (10E,13S,14S,16Z)-5,13,14-trihydroxy-7-methoxy-2-oxatricyclo[16.4.0.04,9]docosa-4(9),5,7,10,16-pentaene-3,15-dione?
The InChIKey is KLTBHHQINKJVMC-QHKXXVGUSA-N. The full InChI is InChI=1S/C22H26O7/c1-28-15-11-14-6-4-7-16(23)21(26)17(24)10-9-13-5-2-3-8-19(13)29-22(27)20(14)18(25)12-15/h4,6,9-13,16,19,21,23,25-26H,2-3,5,7-8H2,1H3/b6-4+,10-9-/t13?,16-,19?,21-/m0/s1.
What are the key properties of (10E,13S,14S,16Z)-5,13,14-trihydroxy-7-methoxy-2-oxatricyclo[16.4.0.04,9]docosa-4(9),5,7,10,16-pentaene-3,15-dione?
(10E,13S,14S,16Z)-5,13,14-trihydroxy-7-methoxy-2-oxatricyclo[16.4.0.04,9]docosa-4(9),5,7,10,16-pentaene-3,15-dione has a molecular weight of 402.44 g/mol, XLogP of 2.38, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10E,13S,14S,16Z)-5,13,14-trihydroxy-7-methoxy-2-oxatricyclo[16.4.0.04,9]docosa-4(9),5,7,10,16-pentaene-3,15-dione is sourced from PubChem (CID 59466633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).