(1R,3R,6S,7E,10S,12R)-3,10,12-trimethyl-9,13,15-trioxo-16-oxatricyclo[12.2.1.01,6]heptadeca-4,7,14(17)-trien-17-olate

C19H21O5- — CID 155903261

IUPAC(1R,3R,6S,7E,10S,12R)-3,10,12-trimethyl-9,13,15-trioxo-16-oxatricyclo[12.2.1.01,6]heptadeca-4,7,14(17)-trien-17-olate
SMILESC[C@@H]1C[C@H](C)C(=O)/C=C\[C@@H]2C=C[C@H](C)C[C@@]23OC(=O)C(=C3[O-])C1=O
InChIInChI=1S/C19H22O5/c1-10-4-5-13-6-7-14(20)11(2)8-12(3)16(21)15-17(22)19(13,9-10)24-18(15)23/h4-7,10-13,22H,8-9H2,1-3H3/p-1/b7-6-/t10-,11-,12+,13-,19+/m0/s1
InChIKeyOWDPBNOVKXSRIH-QTMSVPCBSA-M
MW329.37 g/mol
LogP1.48
Rot. Bonds

About (1R,3R,6S,7E,10S,12R)-3,10,12-trimethyl-9,13,15-trioxo-16-oxatricyclo[12.2.1.01,6]heptadeca-4,7,14(17)-trien-17-olate

(1R,3R,6S,7E,10S,12R)-3,10,12-trimethyl-9,13,15-trioxo-16-oxatricyclo[12.2.1.01,6]heptadeca-4,7,14(17)-trien-17-olate (PubChem CID 155903261) has the molecular formula C19H21O5- and a molecular weight of 329.37 g/mol. Its IUPAC name is (1R,3R,6S,7E,10S,12R)-3,10,12-trimethyl-9,13,15-trioxo-16-oxatricyclo[12.2.1.01,6]heptadeca-4,7,14(17)-trien-17-olate.

Molecular Properties

Compound Name(1R,3R,6S,7E,10S,12R)-3,10,12-trimethyl-9,13,15-trioxo-16-oxatricyclo[12.2.1.01,6]heptadeca-4,7,14(17)-trien-17-olate
PubChem CID155903261
Molecular FormulaC19H21O5-
Molecular Weight329.37 g/mol
Exact Mass329.14
IUPAC Name(1R,3R,6S,7E,10S,12R)-3,10,12-trimethyl-9,13,15-trioxo-16-oxatricyclo[12.2.1.01,6]heptadeca-4,7,14(17)-trien-17-olate
SMILESC[C@@H]1C[C@H](C)C(=O)/C=C\[C@@H]2C=C[C@H](C)C[C@@]23OC(=O)C(=C3[O-])C1=O
InChIInChI=1S/C19H22O5/c1-10-4-5-13-6-7-14(20)11(2)8-12(3)16(21)15-17(22)19(13,9-10)24-18(15)23/h4-7,10-13,22H,8-9H2,1-3H3/p-1/b7-6-/t10-,11-,12+,13-,19+/m0/s1
InChIKeyOWDPBNOVKXSRIH-QTMSVPCBSA-M
XLogP1.48
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (1R,3R,6S,7E,10S,12R)-3,10,12-trimethyl-9,13,15-trioxo-16-oxatricyclo[12.2.1.01,6]heptadeca-4,7,14(17)-trien-17-olate 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 (1R,3R,6S,7E,10S,12R)-3,10,12-trimethyl-9,13,15-trioxo-16-oxatricyclo[12.2.1.01,6]heptadeca-4,7,14(17)-trien-17-olate?
The IUPAC name of (1R,3R,6S,7E,10S,12R)-3,10,12-trimethyl-9,13,15-trioxo-16-oxatricyclo[12.2.1.01,6]heptadeca-4,7,14(17)-trien-17-olate (CID 155903261) is (1R,3R,6S,7E,10S,12R)-3,10,12-trimethyl-9,13,15-trioxo-16-oxatricyclo[12.2.1.01,6]heptadeca-4,7,14(17)-trien-17-olate.
What is the SMILES notation for (1R,3R,6S,7E,10S,12R)-3,10,12-trimethyl-9,13,15-trioxo-16-oxatricyclo[12.2.1.01,6]heptadeca-4,7,14(17)-trien-17-olate?
The canonical SMILES for (1R,3R,6S,7E,10S,12R)-3,10,12-trimethyl-9,13,15-trioxo-16-oxatricyclo[12.2.1.01,6]heptadeca-4,7,14(17)-trien-17-olate is C[C@@H]1C[C@H](C)C(=O)/C=C\[C@@H]2C=C[C@H](C)C[C@@]23OC(=O)C(=C3[O-])C1=O.
What is the InChIKey of (1R,3R,6S,7E,10S,12R)-3,10,12-trimethyl-9,13,15-trioxo-16-oxatricyclo[12.2.1.01,6]heptadeca-4,7,14(17)-trien-17-olate?
The InChIKey is OWDPBNOVKXSRIH-QTMSVPCBSA-M. The full InChI is InChI=1S/C19H22O5/c1-10-4-5-13-6-7-14(20)11(2)8-12(3)16(21)15-17(22)19(13,9-10)24-18(15)23/h4-7,10-13,22H,8-9H2,1-3H3/p-1/b7-6-/t10-,11-,12+,13-,19+/m0/s1.
What are the key properties of (1R,3R,6S,7E,10S,12R)-3,10,12-trimethyl-9,13,15-trioxo-16-oxatricyclo[12.2.1.01,6]heptadeca-4,7,14(17)-trien-17-olate?
(1R,3R,6S,7E,10S,12R)-3,10,12-trimethyl-9,13,15-trioxo-16-oxatricyclo[12.2.1.01,6]heptadeca-4,7,14(17)-trien-17-olate has a molecular weight of 329.37 g/mol, XLogP of 1.48, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,6S,7E,10S,12R)-3,10,12-trimethyl-9,13,15-trioxo-16-oxatricyclo[12.2.1.01,6]heptadeca-4,7,14(17)-trien-17-olate is sourced from PubChem (CID 155903261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).