(1S,2S,4R,5R,6R,9R,17S)-5-hydroxy-1,6-dimethyl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-10,15-diene-7,14-dione

C16H16O6 — CID 162920954

IUPAC(1S,2S,4R,5R,6R,9R,17S)-5-hydroxy-1,6-dimethyl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-10,15-diene-7,14-dione
SMILESC[C@@]12C3=CC(=O)OCC3=C[C@H]3OC(=O)[C@](C)([C@@H]31)[C@@H](O)[C@H]1O[C@H]12
InChIInChI=1S/C16H16O6/c1-15-7-4-9(17)20-5-6(7)3-8-11(15)16(2,14(19)21-8)12(18)10-13(15)22-10/h3-4,8,10-13,18H,5H2,1-2H3/t8-,10-,11+,12+,13-,15-,16-/m1/s1
InChIKeyUBQJSYFOVWBSFP-RCXTVQLXSA-N
MW304.30 g/mol
LogP0.11
Rot. Bonds

About (1S,2S,4R,5R,6R,9R,17S)-5-hydroxy-1,6-dimethyl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-10,15-diene-7,14-dione

(1S,2S,4R,5R,6R,9R,17S)-5-hydroxy-1,6-dimethyl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-10,15-diene-7,14-dione (PubChem CID 162920954) has the molecular formula C16H16O6 and a molecular weight of 304.30 g/mol. Its IUPAC name is (1S,2S,4R,5R,6R,9R,17S)-5-hydroxy-1,6-dimethyl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-10,15-diene-7,14-dione.

Molecular Properties

Compound Name(1S,2S,4R,5R,6R,9R,17S)-5-hydroxy-1,6-dimethyl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-10,15-diene-7,14-dione
PubChem CID162920954
Molecular FormulaC16H16O6
Molecular Weight304.30 g/mol
Exact Mass304.09
IUPAC Name(1S,2S,4R,5R,6R,9R,17S)-5-hydroxy-1,6-dimethyl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-10,15-diene-7,14-dione
SMILESC[C@@]12C3=CC(=O)OCC3=C[C@H]3OC(=O)[C@](C)([C@@H]31)[C@@H](O)[C@H]1O[C@H]12
InChIInChI=1S/C16H16O6/c1-15-7-4-9(17)20-5-6(7)3-8-11(15)16(2,14(19)21-8)12(18)10-13(15)22-10/h3-4,8,10-13,18H,5H2,1-2H3/t8-,10-,11+,12+,13-,15-,16-/m1/s1
InChIKeyUBQJSYFOVWBSFP-RCXTVQLXSA-N
XLogP0.11
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2S,4R,5R,6R,9R,17S)-5-hydroxy-1,6-dimethyl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-10,15-diene-7,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,5R,6R,9R,17S)-5-hydroxy-1,6-dimethyl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-10,15-diene-7,14-dione?
The IUPAC name of (1S,2S,4R,5R,6R,9R,17S)-5-hydroxy-1,6-dimethyl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-10,15-diene-7,14-dione (CID 162920954) is (1S,2S,4R,5R,6R,9R,17S)-5-hydroxy-1,6-dimethyl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-10,15-diene-7,14-dione.
What is the SMILES notation for (1S,2S,4R,5R,6R,9R,17S)-5-hydroxy-1,6-dimethyl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-10,15-diene-7,14-dione?
The canonical SMILES for (1S,2S,4R,5R,6R,9R,17S)-5-hydroxy-1,6-dimethyl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-10,15-diene-7,14-dione is C[C@@]12C3=CC(=O)OCC3=C[C@H]3OC(=O)[C@](C)([C@@H]31)[C@@H](O)[C@H]1O[C@H]12.
What is the InChIKey of (1S,2S,4R,5R,6R,9R,17S)-5-hydroxy-1,6-dimethyl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-10,15-diene-7,14-dione?
The InChIKey is UBQJSYFOVWBSFP-RCXTVQLXSA-N. The full InChI is InChI=1S/C16H16O6/c1-15-7-4-9(17)20-5-6(7)3-8-11(15)16(2,14(19)21-8)12(18)10-13(15)22-10/h3-4,8,10-13,18H,5H2,1-2H3/t8-,10-,11+,12+,13-,15-,16-/m1/s1.
What are the key properties of (1S,2S,4R,5R,6R,9R,17S)-5-hydroxy-1,6-dimethyl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-10,15-diene-7,14-dione?
(1S,2S,4R,5R,6R,9R,17S)-5-hydroxy-1,6-dimethyl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-10,15-diene-7,14-dione has a molecular weight of 304.30 g/mol, XLogP of 0.11, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,5R,6R,9R,17S)-5-hydroxy-1,6-dimethyl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-10,15-diene-7,14-dione is sourced from PubChem (CID 162920954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).