(1R,2R,5S,7R,8R,11S,12R,13S)-5-hydroxy-13-methyl-19-methylidene-9,17-dioxahexacyclo[11.3.2.15,8.01,12.02,7.07,11]nonadec-15-ene-10,14,18-trione

C19H18O6 — CID 162664652

IUPAC(1R,2R,5S,7R,8R,11S,12R,13S)-5-hydroxy-13-methyl-19-methylidene-9,17-dioxahexacyclo[11.3.2.15,8.01,12.02,7.07,11]nonadec-15-ene-10,14,18-trione
SMILESC=C1[C@@H]2OC(=O)[C@H]3[C@@H]4[C@@]5(C)C(=O)C=C[C@@]4(OC5=O)[C@@H]4CC[C@]1(O)C[C@]234
InChIInChI=1S/C19H18O6/c1-8-13-18-7-17(8,23)5-3-9(18)19-6-4-10(20)16(2,15(22)25-19)12(19)11(18)14(21)24-13/h4,6,9,11-13,23H,1,3,5,7H2,2H3/t9-,11-,12-,13+,16-,17+,18-,19-/m1/s1
InChIKeyVQCZGDDSUJGRNQ-KBWOSQCISA-N
MW342.35 g/mol
LogP0.69
Rot. Bonds

About (1R,2R,5S,7R,8R,11S,12R,13S)-5-hydroxy-13-methyl-19-methylidene-9,17-dioxahexacyclo[11.3.2.15,8.01,12.02,7.07,11]nonadec-15-ene-10,14,18-trione

(1R,2R,5S,7R,8R,11S,12R,13S)-5-hydroxy-13-methyl-19-methylidene-9,17-dioxahexacyclo[11.3.2.15,8.01,12.02,7.07,11]nonadec-15-ene-10,14,18-trione (PubChem CID 162664652) has the molecular formula C19H18O6 and a molecular weight of 342.35 g/mol. Its IUPAC name is (1R,2R,5S,7R,8R,11S,12R,13S)-5-hydroxy-13-methyl-19-methylidene-9,17-dioxahexacyclo[11.3.2.15,8.01,12.02,7.07,11]nonadec-15-ene-10,14,18-trione.

Molecular Properties

Compound Name(1R,2R,5S,7R,8R,11S,12R,13S)-5-hydroxy-13-methyl-19-methylidene-9,17-dioxahexacyclo[11.3.2.15,8.01,12.02,7.07,11]nonadec-15-ene-10,14,18-trione
PubChem CID162664652
Molecular FormulaC19H18O6
Molecular Weight342.35 g/mol
Exact Mass342.11
IUPAC Name(1R,2R,5S,7R,8R,11S,12R,13S)-5-hydroxy-13-methyl-19-methylidene-9,17-dioxahexacyclo[11.3.2.15,8.01,12.02,7.07,11]nonadec-15-ene-10,14,18-trione
SMILESC=C1[C@@H]2OC(=O)[C@H]3[C@@H]4[C@@]5(C)C(=O)C=C[C@@]4(OC5=O)[C@@H]4CC[C@]1(O)C[C@]234
InChIInChI=1S/C19H18O6/c1-8-13-18-7-17(8,23)5-3-9(18)19-6-4-10(20)16(2,15(22)25-19)12(19)11(18)14(21)24-13/h4,6,9,11-13,23H,1,3,5,7H2,2H3/t9-,11-,12-,13+,16-,17+,18-,19-/m1/s1
InChIKeyVQCZGDDSUJGRNQ-KBWOSQCISA-N
XLogP0.69
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2R,5S,7R,8R,11S,12R,13S)-5-hydroxy-13-methyl-19-methylidene-9,17-dioxahexacyclo[11.3.2.15,8.01,12.02,7.07,11]nonadec-15-ene-10,14,18-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,7R,8R,11S,12R,13S)-5-hydroxy-13-methyl-19-methylidene-9,17-dioxahexacyclo[11.3.2.15,8.01,12.02,7.07,11]nonadec-15-ene-10,14,18-trione?
The IUPAC name of (1R,2R,5S,7R,8R,11S,12R,13S)-5-hydroxy-13-methyl-19-methylidene-9,17-dioxahexacyclo[11.3.2.15,8.01,12.02,7.07,11]nonadec-15-ene-10,14,18-trione (CID 162664652) is (1R,2R,5S,7R,8R,11S,12R,13S)-5-hydroxy-13-methyl-19-methylidene-9,17-dioxahexacyclo[11.3.2.15,8.01,12.02,7.07,11]nonadec-15-ene-10,14,18-trione.
What is the SMILES notation for (1R,2R,5S,7R,8R,11S,12R,13S)-5-hydroxy-13-methyl-19-methylidene-9,17-dioxahexacyclo[11.3.2.15,8.01,12.02,7.07,11]nonadec-15-ene-10,14,18-trione?
The canonical SMILES for (1R,2R,5S,7R,8R,11S,12R,13S)-5-hydroxy-13-methyl-19-methylidene-9,17-dioxahexacyclo[11.3.2.15,8.01,12.02,7.07,11]nonadec-15-ene-10,14,18-trione is C=C1[C@@H]2OC(=O)[C@H]3[C@@H]4[C@@]5(C)C(=O)C=C[C@@]4(OC5=O)[C@@H]4CC[C@]1(O)C[C@]234.
What is the InChIKey of (1R,2R,5S,7R,8R,11S,12R,13S)-5-hydroxy-13-methyl-19-methylidene-9,17-dioxahexacyclo[11.3.2.15,8.01,12.02,7.07,11]nonadec-15-ene-10,14,18-trione?
The InChIKey is VQCZGDDSUJGRNQ-KBWOSQCISA-N. The full InChI is InChI=1S/C19H18O6/c1-8-13-18-7-17(8,23)5-3-9(18)19-6-4-10(20)16(2,15(22)25-19)12(19)11(18)14(21)24-13/h4,6,9,11-13,23H,1,3,5,7H2,2H3/t9-,11-,12-,13+,16-,17+,18-,19-/m1/s1.
What are the key properties of (1R,2R,5S,7R,8R,11S,12R,13S)-5-hydroxy-13-methyl-19-methylidene-9,17-dioxahexacyclo[11.3.2.15,8.01,12.02,7.07,11]nonadec-15-ene-10,14,18-trione?
(1R,2R,5S,7R,8R,11S,12R,13S)-5-hydroxy-13-methyl-19-methylidene-9,17-dioxahexacyclo[11.3.2.15,8.01,12.02,7.07,11]nonadec-15-ene-10,14,18-trione has a molecular weight of 342.35 g/mol, XLogP of 0.69, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,7R,8R,11S,12R,13S)-5-hydroxy-13-methyl-19-methylidene-9,17-dioxahexacyclo[11.3.2.15,8.01,12.02,7.07,11]nonadec-15-ene-10,14,18-trione is sourced from PubChem (CID 162664652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).