[(1S,7R,8S,9R,11S)-9-tert-butyl-9-hydroxy-2,6,13-trioxo-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] acetate

C17H20O9 — CID 134980079

IUPAC[(1S,7R,8S,9R,11S)-9-tert-butyl-9-hydroxy-2,6,13-trioxo-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)OC2OC(=O)[C@]34CC(=O)O[C@H]3C[C@@](O)(C(C)(C)C)[C@@]214
InChIInChI=1S/C17H20O9/c1-7(18)23-10-11(20)25-13-17(10)15(12(21)26-13)6-9(19)24-8(15)5-16(17,22)14(2,3)4/h8,10,13,22H,5-6H2,1-4H3/t8-,10-,13?,15-,16+,17+/m0/s1
InChIKeyPMMDWUMUOHPJBV-PNKLKBQESA-N
MW368.34 g/mol
LogP-0.17
Rot. Bonds1

About [(1S,7R,8S,9R,11S)-9-tert-butyl-9-hydroxy-2,6,13-trioxo-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] acetate

[(1S,7R,8S,9R,11S)-9-tert-butyl-9-hydroxy-2,6,13-trioxo-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] acetate (PubChem CID 134980079) has the molecular formula C17H20O9 and a molecular weight of 368.34 g/mol. Its IUPAC name is [(1S,7R,8S,9R,11S)-9-tert-butyl-9-hydroxy-2,6,13-trioxo-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] acetate.

Molecular Properties

Compound Name[(1S,7R,8S,9R,11S)-9-tert-butyl-9-hydroxy-2,6,13-trioxo-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] acetate
PubChem CID134980079
Molecular FormulaC17H20O9
Molecular Weight368.34 g/mol
Exact Mass368.11
IUPAC Name[(1S,7R,8S,9R,11S)-9-tert-butyl-9-hydroxy-2,6,13-trioxo-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)OC2OC(=O)[C@]34CC(=O)O[C@H]3C[C@@](O)(C(C)(C)C)[C@@]214
InChIInChI=1S/C17H20O9/c1-7(18)23-10-11(20)25-13-17(10)15(12(21)26-13)6-9(19)24-8(15)5-16(17,22)14(2,3)4/h8,10,13,22H,5-6H2,1-4H3/t8-,10-,13?,15-,16+,17+/m0/s1
InChIKeyPMMDWUMUOHPJBV-PNKLKBQESA-N
XLogP-0.17
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(1S,7R,8S,9R,11S)-9-tert-butyl-9-hydroxy-2,6,13-trioxo-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] acetate 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

Bilobalide
CID 73581
Ginkgolide A
CID 9909368
Npc169089
CID 65243
Ginkgolide C
CID 9867869
(-)-Bilobalide
CID 11875005
Ginkgolide B
CID 11973122
ginkgolide-B
CID 6324617
Ginkgolide J
CID 11154476
Npc177518
CID 115221
Ginkgolide M
CID 71450923
Npc328180
CID 12308750
Ginkgolid A
CID 21725806

Frequently Asked Questions

What is the IUPAC name of [(1S,7R,8S,9R,11S)-9-tert-butyl-9-hydroxy-2,6,13-trioxo-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] acetate?
The IUPAC name of [(1S,7R,8S,9R,11S)-9-tert-butyl-9-hydroxy-2,6,13-trioxo-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] acetate (CID 134980079) is [(1S,7R,8S,9R,11S)-9-tert-butyl-9-hydroxy-2,6,13-trioxo-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] acetate.
What is the SMILES notation for [(1S,7R,8S,9R,11S)-9-tert-butyl-9-hydroxy-2,6,13-trioxo-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] acetate?
The canonical SMILES for [(1S,7R,8S,9R,11S)-9-tert-butyl-9-hydroxy-2,6,13-trioxo-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] acetate is CC(=O)O[C@H]1C(=O)OC2OC(=O)[C@]34CC(=O)O[C@H]3C[C@@](O)(C(C)(C)C)[C@@]214.
What is the InChIKey of [(1S,7R,8S,9R,11S)-9-tert-butyl-9-hydroxy-2,6,13-trioxo-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] acetate?
The InChIKey is PMMDWUMUOHPJBV-PNKLKBQESA-N. The full InChI is InChI=1S/C17H20O9/c1-7(18)23-10-11(20)25-13-17(10)15(12(21)26-13)6-9(19)24-8(15)5-16(17,22)14(2,3)4/h8,10,13,22H,5-6H2,1-4H3/t8-,10-,13?,15-,16+,17+/m0/s1.
What are the key properties of [(1S,7R,8S,9R,11S)-9-tert-butyl-9-hydroxy-2,6,13-trioxo-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] acetate?
[(1S,7R,8S,9R,11S)-9-tert-butyl-9-hydroxy-2,6,13-trioxo-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] acetate has a molecular weight of 368.34 g/mol, XLogP of -0.17, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,7R,8S,9R,11S)-9-tert-butyl-9-hydroxy-2,6,13-trioxo-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] acetate is sourced from PubChem (CID 134980079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).