[(1R,2E,4S,8R,9R,11R,12S)-1,12-dihydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (2S)-2-methylbutanoate

C20H28O8 — CID 162952848

IUPAC[(1R,2E,4S,8R,9R,11R,12S)-1,12-dihydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (2S)-2-methylbutanoate
SMILESC=C1C(=O)O[C@H]2/C=C(\CO)[C@@]3(O)C[C@H](O)[C@@](C)(C[C@@H](OC(=O)[C@@H](C)CC)[C@@H]12)O3
InChIInChI=1S/C20H28O8/c1-5-10(2)17(23)27-14-7-19(4)15(22)8-20(25,28-19)12(9-21)6-13-16(14)11(3)18(24)26-13/h6,10,13-16,21-22,25H,3,5,7-9H2,1-2,4H3/b12-6+/t10-,13-,14+,15-,16-,19+,20+/m0/s1
InChIKeyPBHKMDBIOFKKFO-GVNZZBAOSA-N
MW396.44 g/mol
LogP0.59
Rot. Bonds4

About [(1R,2E,4S,8R,9R,11R,12S)-1,12-dihydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (2S)-2-methylbutanoate

[(1R,2E,4S,8R,9R,11R,12S)-1,12-dihydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (2S)-2-methylbutanoate (PubChem CID 162952848) has the molecular formula C20H28O8 and a molecular weight of 396.44 g/mol. Its IUPAC name is [(1R,2E,4S,8R,9R,11R,12S)-1,12-dihydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (2S)-2-methylbutanoate.

Molecular Properties

Compound Name[(1R,2E,4S,8R,9R,11R,12S)-1,12-dihydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (2S)-2-methylbutanoate
PubChem CID162952848
Molecular FormulaC20H28O8
Molecular Weight396.44 g/mol
Exact Mass396.18
IUPAC Name[(1R,2E,4S,8R,9R,11R,12S)-1,12-dihydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (2S)-2-methylbutanoate
SMILESC=C1C(=O)O[C@H]2/C=C(\CO)[C@@]3(O)C[C@H](O)[C@@](C)(C[C@@H](OC(=O)[C@@H](C)CC)[C@@H]12)O3
InChIInChI=1S/C20H28O8/c1-5-10(2)17(23)27-14-7-19(4)15(22)8-20(25,28-19)12(9-21)6-13-16(14)11(3)18(24)26-13/h6,10,13-16,21-22,25H,3,5,7-9H2,1-2,4H3/b12-6+/t10-,13-,14+,15-,16-,19+,20+/m0/s1
InChIKeyPBHKMDBIOFKKFO-GVNZZBAOSA-N
XLogP0.59
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,2E,4S,8R,9R,11R,12S)-1,12-dihydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (2S)-2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2E,4S,8R,9R,11R,12S)-1,12-dihydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (2S)-2-methylbutanoate?
The IUPAC name of [(1R,2E,4S,8R,9R,11R,12S)-1,12-dihydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (2S)-2-methylbutanoate (CID 162952848) is [(1R,2E,4S,8R,9R,11R,12S)-1,12-dihydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (2S)-2-methylbutanoate.
What is the SMILES notation for [(1R,2E,4S,8R,9R,11R,12S)-1,12-dihydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (2S)-2-methylbutanoate?
The canonical SMILES for [(1R,2E,4S,8R,9R,11R,12S)-1,12-dihydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (2S)-2-methylbutanoate is C=C1C(=O)O[C@H]2/C=C(\CO)[C@@]3(O)C[C@H](O)[C@@](C)(C[C@@H](OC(=O)[C@@H](C)CC)[C@@H]12)O3.
What is the InChIKey of [(1R,2E,4S,8R,9R,11R,12S)-1,12-dihydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (2S)-2-methylbutanoate?
The InChIKey is PBHKMDBIOFKKFO-GVNZZBAOSA-N. The full InChI is InChI=1S/C20H28O8/c1-5-10(2)17(23)27-14-7-19(4)15(22)8-20(25,28-19)12(9-21)6-13-16(14)11(3)18(24)26-13/h6,10,13-16,21-22,25H,3,5,7-9H2,1-2,4H3/b12-6+/t10-,13-,14+,15-,16-,19+,20+/m0/s1.
What are the key properties of [(1R,2E,4S,8R,9R,11R,12S)-1,12-dihydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (2S)-2-methylbutanoate?
[(1R,2E,4S,8R,9R,11R,12S)-1,12-dihydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (2S)-2-methylbutanoate has a molecular weight of 396.44 g/mol, XLogP of 0.59, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2E,4S,8R,9R,11R,12S)-1,12-dihydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (2S)-2-methylbutanoate is sourced from PubChem (CID 162952848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).