[(1S,2S,3R,7R,9E,11E,13S,14R,16R)-13,18-dihydroxy-2-methoxy-7,14-dimethyl-5-oxo-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-dien-3-yl] acetate

C22H34O8 — CID 123131964

IUPAC[(1S,2S,3R,7R,9E,11E,13S,14R,16R)-13,18-dihydroxy-2-methoxy-7,14-dimethyl-5-oxo-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-dien-3-yl] acetate
SMILESCO[C@@H]1[C@H]2OC(O)C[C@H]2C[C@@H](C)[C@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O
InChIInChI=1S/C22H34O8/c1-13-10-16-11-19(25)30-21(16)22(27-4)18(29-15(3)23)12-20(26)28-14(2)8-6-5-7-9-17(13)24/h5-7,9,13-14,16-19,21-22,24-25H,8,10-12H2,1-4H3/b6-5+,9-7+/t13-,14-,16-,17-,18-,19?,21+,22+/m1/s1
InChIKeyYBJQWZAYLQQAPP-GKCQUIOOSA-N
MW426.51 g/mol
LogP1.88
Rot. Bonds2

About [(1S,2S,3R,7R,9E,11E,13S,14R,16R)-13,18-dihydroxy-2-methoxy-7,14-dimethyl-5-oxo-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-dien-3-yl] acetate

[(1S,2S,3R,7R,9E,11E,13S,14R,16R)-13,18-dihydroxy-2-methoxy-7,14-dimethyl-5-oxo-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-dien-3-yl] acetate (PubChem CID 123131964) has the molecular formula C22H34O8 and a molecular weight of 426.51 g/mol. Its IUPAC name is [(1S,2S,3R,7R,9E,11E,13S,14R,16R)-13,18-dihydroxy-2-methoxy-7,14-dimethyl-5-oxo-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-dien-3-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,3R,7R,9E,11E,13S,14R,16R)-13,18-dihydroxy-2-methoxy-7,14-dimethyl-5-oxo-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-dien-3-yl] acetate
PubChem CID123131964
Molecular FormulaC22H34O8
Molecular Weight426.51 g/mol
Exact Mass426.23
IUPAC Name[(1S,2S,3R,7R,9E,11E,13S,14R,16R)-13,18-dihydroxy-2-methoxy-7,14-dimethyl-5-oxo-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-dien-3-yl] acetate
SMILESCO[C@@H]1[C@H]2OC(O)C[C@H]2C[C@@H](C)[C@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O
InChIInChI=1S/C22H34O8/c1-13-10-16-11-19(25)30-21(16)22(27-4)18(29-15(3)23)12-20(26)28-14(2)8-6-5-7-9-17(13)24/h5-7,9,13-14,16-19,21-22,24-25H,8,10-12H2,1-4H3/b6-5+,9-7+/t13-,14-,16-,17-,18-,19?,21+,22+/m1/s1
InChIKeyYBJQWZAYLQQAPP-GKCQUIOOSA-N
XLogP1.88
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(1S,2S,3R,7R,9E,11E,13S,14R,16R)-13,18-dihydroxy-2-methoxy-7,14-dimethyl-5-oxo-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-dien-3-yl] acetate 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 [(1S,2S,3R,7R,9E,11E,13S,14R,16R)-13,18-dihydroxy-2-methoxy-7,14-dimethyl-5-oxo-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-dien-3-yl] acetate?
The IUPAC name of [(1S,2S,3R,7R,9E,11E,13S,14R,16R)-13,18-dihydroxy-2-methoxy-7,14-dimethyl-5-oxo-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-dien-3-yl] acetate (CID 123131964) is [(1S,2S,3R,7R,9E,11E,13S,14R,16R)-13,18-dihydroxy-2-methoxy-7,14-dimethyl-5-oxo-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-dien-3-yl] acetate.
What is the SMILES notation for [(1S,2S,3R,7R,9E,11E,13S,14R,16R)-13,18-dihydroxy-2-methoxy-7,14-dimethyl-5-oxo-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-dien-3-yl] acetate?
The canonical SMILES for [(1S,2S,3R,7R,9E,11E,13S,14R,16R)-13,18-dihydroxy-2-methoxy-7,14-dimethyl-5-oxo-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-dien-3-yl] acetate is CO[C@@H]1[C@H]2OC(O)C[C@H]2C[C@@H](C)[C@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O.
What is the InChIKey of [(1S,2S,3R,7R,9E,11E,13S,14R,16R)-13,18-dihydroxy-2-methoxy-7,14-dimethyl-5-oxo-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-dien-3-yl] acetate?
The InChIKey is YBJQWZAYLQQAPP-GKCQUIOOSA-N. The full InChI is InChI=1S/C22H34O8/c1-13-10-16-11-19(25)30-21(16)22(27-4)18(29-15(3)23)12-20(26)28-14(2)8-6-5-7-9-17(13)24/h5-7,9,13-14,16-19,21-22,24-25H,8,10-12H2,1-4H3/b6-5+,9-7+/t13-,14-,16-,17-,18-,19?,21+,22+/m1/s1.
What are the key properties of [(1S,2S,3R,7R,9E,11E,13S,14R,16R)-13,18-dihydroxy-2-methoxy-7,14-dimethyl-5-oxo-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-dien-3-yl] acetate?
[(1S,2S,3R,7R,9E,11E,13S,14R,16R)-13,18-dihydroxy-2-methoxy-7,14-dimethyl-5-oxo-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-dien-3-yl] acetate has a molecular weight of 426.51 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,7R,9E,11E,13S,14R,16R)-13,18-dihydroxy-2-methoxy-7,14-dimethyl-5-oxo-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-dien-3-yl] acetate is sourced from PubChem (CID 123131964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).