[(1S,4S,5S,6R,9S,12S,16S)-5,9-dihydroxy-4,13-dimethyl-3,8-dioxo-2,7,15-trioxatetracyclo[10.2.1.16,9.01,5]hexadec-13-en-16-yl] acetate

C17H20O9 — CID 163036031

IUPAC[(1S,4S,5S,6R,9S,12S,16S)-5,9-dihydroxy-4,13-dimethyl-3,8-dioxo-2,7,15-trioxatetracyclo[10.2.1.16,9.01,5]hexadec-13-en-16-yl] acetate
SMILESCC(=O)O[C@H]1[C@H]2OC(=O)[C@]1(O)CC[C@@H]1O[C@@]3(C=C1C)OC(=O)[C@@H](C)[C@]23O
InChIInChI=1S/C17H20O9/c1-7-6-16-17(22,8(2)13(19)26-16)12-11(23-9(3)18)15(21,14(20)24-12)5-4-10(7)25-16/h6,8,10-12,21-22H,4-5H2,1-3H3/t8-,10+,11+,12-,15+,16+,17+/m1/s1
InChIKeySOZLJWBOQDILOM-HPTBQZKASA-N
MW368.34 g/mol
LogP-0.67
Rot. Bonds1

About [(1S,4S,5S,6R,9S,12S,16S)-5,9-dihydroxy-4,13-dimethyl-3,8-dioxo-2,7,15-trioxatetracyclo[10.2.1.16,9.01,5]hexadec-13-en-16-yl] acetate

[(1S,4S,5S,6R,9S,12S,16S)-5,9-dihydroxy-4,13-dimethyl-3,8-dioxo-2,7,15-trioxatetracyclo[10.2.1.16,9.01,5]hexadec-13-en-16-yl] acetate (PubChem CID 163036031) has the molecular formula C17H20O9 and a molecular weight of 368.34 g/mol. Its IUPAC name is [(1S,4S,5S,6R,9S,12S,16S)-5,9-dihydroxy-4,13-dimethyl-3,8-dioxo-2,7,15-trioxatetracyclo[10.2.1.16,9.01,5]hexadec-13-en-16-yl] acetate.

Molecular Properties

Compound Name[(1S,4S,5S,6R,9S,12S,16S)-5,9-dihydroxy-4,13-dimethyl-3,8-dioxo-2,7,15-trioxatetracyclo[10.2.1.16,9.01,5]hexadec-13-en-16-yl] acetate
PubChem CID163036031
Molecular FormulaC17H20O9
Molecular Weight368.34 g/mol
Exact Mass368.11
IUPAC Name[(1S,4S,5S,6R,9S,12S,16S)-5,9-dihydroxy-4,13-dimethyl-3,8-dioxo-2,7,15-trioxatetracyclo[10.2.1.16,9.01,5]hexadec-13-en-16-yl] acetate
SMILESCC(=O)O[C@H]1[C@H]2OC(=O)[C@]1(O)CC[C@@H]1O[C@@]3(C=C1C)OC(=O)[C@@H](C)[C@]23O
InChIInChI=1S/C17H20O9/c1-7-6-16-17(22,8(2)13(19)26-16)12-11(23-9(3)18)15(21,14(20)24-12)5-4-10(7)25-16/h6,8,10-12,21-22H,4-5H2,1-3H3/t8-,10+,11+,12-,15+,16+,17+/m1/s1
InChIKeySOZLJWBOQDILOM-HPTBQZKASA-N
XLogP-0.67
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S,4S,5S,6R,9S,12S,16S)-5,9-dihydroxy-4,13-dimethyl-3,8-dioxo-2,7,15-trioxatetracyclo[10.2.1.16,9.01,5]hexadec-13-en-16-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5S,6R,9S,12S,16S)-5,9-dihydroxy-4,13-dimethyl-3,8-dioxo-2,7,15-trioxatetracyclo[10.2.1.16,9.01,5]hexadec-13-en-16-yl] acetate?
The IUPAC name of [(1S,4S,5S,6R,9S,12S,16S)-5,9-dihydroxy-4,13-dimethyl-3,8-dioxo-2,7,15-trioxatetracyclo[10.2.1.16,9.01,5]hexadec-13-en-16-yl] acetate (CID 163036031) is [(1S,4S,5S,6R,9S,12S,16S)-5,9-dihydroxy-4,13-dimethyl-3,8-dioxo-2,7,15-trioxatetracyclo[10.2.1.16,9.01,5]hexadec-13-en-16-yl] acetate.
What is the SMILES notation for [(1S,4S,5S,6R,9S,12S,16S)-5,9-dihydroxy-4,13-dimethyl-3,8-dioxo-2,7,15-trioxatetracyclo[10.2.1.16,9.01,5]hexadec-13-en-16-yl] acetate?
The canonical SMILES for [(1S,4S,5S,6R,9S,12S,16S)-5,9-dihydroxy-4,13-dimethyl-3,8-dioxo-2,7,15-trioxatetracyclo[10.2.1.16,9.01,5]hexadec-13-en-16-yl] acetate is CC(=O)O[C@H]1[C@H]2OC(=O)[C@]1(O)CC[C@@H]1O[C@@]3(C=C1C)OC(=O)[C@@H](C)[C@]23O.
What is the InChIKey of [(1S,4S,5S,6R,9S,12S,16S)-5,9-dihydroxy-4,13-dimethyl-3,8-dioxo-2,7,15-trioxatetracyclo[10.2.1.16,9.01,5]hexadec-13-en-16-yl] acetate?
The InChIKey is SOZLJWBOQDILOM-HPTBQZKASA-N. The full InChI is InChI=1S/C17H20O9/c1-7-6-16-17(22,8(2)13(19)26-16)12-11(23-9(3)18)15(21,14(20)24-12)5-4-10(7)25-16/h6,8,10-12,21-22H,4-5H2,1-3H3/t8-,10+,11+,12-,15+,16+,17+/m1/s1.
What are the key properties of [(1S,4S,5S,6R,9S,12S,16S)-5,9-dihydroxy-4,13-dimethyl-3,8-dioxo-2,7,15-trioxatetracyclo[10.2.1.16,9.01,5]hexadec-13-en-16-yl] acetate?
[(1S,4S,5S,6R,9S,12S,16S)-5,9-dihydroxy-4,13-dimethyl-3,8-dioxo-2,7,15-trioxatetracyclo[10.2.1.16,9.01,5]hexadec-13-en-16-yl] acetate has a molecular weight of 368.34 g/mol, XLogP of -0.67, 1 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5S,6R,9S,12S,16S)-5,9-dihydroxy-4,13-dimethyl-3,8-dioxo-2,7,15-trioxatetracyclo[10.2.1.16,9.01,5]hexadec-13-en-16-yl] acetate is sourced from PubChem (CID 163036031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).