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

C22H32O8 — CID 11048142

IUPAC[(1S,2S,3R,7R,9E,11E,14R,16R)-18-hydroxy-2-methoxy-7,14-dimethyl-5,13-dioxo-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(=O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O
InChIInChI=1S/C22H32O8/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/h5-7,9,13-14,16,18-19,21-22,25H,8,10-12H2,1-4H3/b6-5+,9-7+/t13-,14-,16-,18-,19?,21+,22+/m1/s1
InChIKeyJBTRLTRQFJMQGT-ONRKLMDLSA-N
MW424.49 g/mol
LogP2.09
Rot. Bonds2

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

[(1S,2S,3R,7R,9E,11E,14R,16R)-18-hydroxy-2-methoxy-7,14-dimethyl-5,13-dioxo-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-dien-3-yl] acetate (PubChem CID 11048142) has the molecular formula C22H32O8 and a molecular weight of 424.49 g/mol. Its IUPAC name is [(1S,2S,3R,7R,9E,11E,14R,16R)-18-hydroxy-2-methoxy-7,14-dimethyl-5,13-dioxo-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-dien-3-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,3R,7R,9E,11E,14R,16R)-18-hydroxy-2-methoxy-7,14-dimethyl-5,13-dioxo-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-dien-3-yl] acetate
PubChem CID11048142
Molecular FormulaC22H32O8
Molecular Weight424.49 g/mol
Exact Mass424.21
IUPAC Name[(1S,2S,3R,7R,9E,11E,14R,16R)-18-hydroxy-2-methoxy-7,14-dimethyl-5,13-dioxo-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(=O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O
InChIInChI=1S/C22H32O8/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/h5-7,9,13-14,16,18-19,21-22,25H,8,10-12H2,1-4H3/b6-5+,9-7+/t13-,14-,16-,18-,19?,21+,22+/m1/s1
InChIKeyJBTRLTRQFJMQGT-ONRKLMDLSA-N
XLogP2.09
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-(3,5-dihydroxy-6-methyl-4-oxooxan-2-yl)oxy-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,7R,9E,11E,14R,16R)-18-hydroxy-2-methoxy-7,14-dimethyl-5,13-dioxo-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-dien-3-yl] acetate?
The IUPAC name of [(1S,2S,3R,7R,9E,11E,14R,16R)-18-hydroxy-2-methoxy-7,14-dimethyl-5,13-dioxo-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-dien-3-yl] acetate (CID 11048142) is [(1S,2S,3R,7R,9E,11E,14R,16R)-18-hydroxy-2-methoxy-7,14-dimethyl-5,13-dioxo-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,14R,16R)-18-hydroxy-2-methoxy-7,14-dimethyl-5,13-dioxo-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-dien-3-yl] acetate?
The canonical SMILES for [(1S,2S,3R,7R,9E,11E,14R,16R)-18-hydroxy-2-methoxy-7,14-dimethyl-5,13-dioxo-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(=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,14R,16R)-18-hydroxy-2-methoxy-7,14-dimethyl-5,13-dioxo-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-dien-3-yl] acetate?
The InChIKey is JBTRLTRQFJMQGT-ONRKLMDLSA-N. The full InChI is InChI=1S/C22H32O8/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/h5-7,9,13-14,16,18-19,21-22,25H,8,10-12H2,1-4H3/b6-5+,9-7+/t13-,14-,16-,18-,19?,21+,22+/m1/s1.
What are the key properties of [(1S,2S,3R,7R,9E,11E,14R,16R)-18-hydroxy-2-methoxy-7,14-dimethyl-5,13-dioxo-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-dien-3-yl] acetate?
[(1S,2S,3R,7R,9E,11E,14R,16R)-18-hydroxy-2-methoxy-7,14-dimethyl-5,13-dioxo-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-dien-3-yl] acetate has a molecular weight of 424.49 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,7R,9E,11E,14R,16R)-18-hydroxy-2-methoxy-7,14-dimethyl-5,13-dioxo-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-dien-3-yl] acetate is sourced from PubChem (CID 11048142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).