(1R,3R,5S,8S,9R,12R,13R,14R)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione

C15H16O6 — CID 7098683

IUPAC(1R,3R,5S,8S,9R,12R,13R,14R)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
SMILESC=C(C)[C@@H]1[C@H]2OC(=O)[C@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@]14C
InChIInChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6-,7+,8+,9-,10-,13-,14-,15+/m1/s1
InChIKeyPIMZUZSSNYHVCU-KBLUICEQSA-N
MW292.29 g/mol
LogP-0.06
Rot. Bonds1

About (1R,3R,5S,8S,9R,12R,13R,14R)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione

(1R,3R,5S,8S,9R,12R,13R,14R)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione (PubChem CID 7098683) has the molecular formula C15H16O6 and a molecular weight of 292.29 g/mol. Its IUPAC name is (1R,3R,5S,8S,9R,12R,13R,14R)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione.

Molecular Properties

Compound Name(1R,3R,5S,8S,9R,12R,13R,14R)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
PubChem CID7098683
Molecular FormulaC15H16O6
Molecular Weight292.29 g/mol
Exact Mass292.09
IUPAC Name(1R,3R,5S,8S,9R,12R,13R,14R)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
SMILESC=C(C)[C@@H]1[C@H]2OC(=O)[C@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@]14C
InChIInChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6-,7+,8+,9-,10-,13-,14-,15+/m1/s1
InChIKeyPIMZUZSSNYHVCU-KBLUICEQSA-N
XLogP-0.06
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,3R,5S,8S,9R,12R,13R,14R)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione with MolForge

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

Launch Full Analysis

Related Compounds

Picrotoxin
CID 31304
Picrotoxinin
CID 442292
Tutin
CID 75729
Picrotin
CID 442291
Austrobuxusin F
CID 154585420
Austrobuxusin E
CID 154585429
Picrotin, analytical standard
CID 4815
Picrotin-Picrotoxinin
CID 6473767
Pretoxin
CID 154585521
Austrobuxusin I
CID 154585418
epi-Austrobuxusin G
CID 154585427
Austrobuxusin G
CID 154585428

Frequently Asked Questions

What is the IUPAC name of (1R,3R,5S,8S,9R,12R,13R,14R)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione?
The IUPAC name of (1R,3R,5S,8S,9R,12R,13R,14R)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione (CID 7098683) is (1R,3R,5S,8S,9R,12R,13R,14R)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione.
What is the SMILES notation for (1R,3R,5S,8S,9R,12R,13R,14R)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione?
The canonical SMILES for (1R,3R,5S,8S,9R,12R,13R,14R)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione is C=C(C)[C@@H]1[C@H]2OC(=O)[C@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@]14C.
What is the InChIKey of (1R,3R,5S,8S,9R,12R,13R,14R)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione?
The InChIKey is PIMZUZSSNYHVCU-KBLUICEQSA-N. The full InChI is InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6-,7+,8+,9-,10-,13-,14-,15+/m1/s1.
What are the key properties of (1R,3R,5S,8S,9R,12R,13R,14R)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione?
(1R,3R,5S,8S,9R,12R,13R,14R)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione has a molecular weight of 292.29 g/mol, XLogP of -0.06, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5S,8S,9R,12R,13R,14R)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione is sourced from PubChem (CID 7098683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).