(1R,8R,9S,14Z,16R,17S,20S)-20-hydroxy-9-methoxy-8,16-dimethyl-3,11,21-trioxabicyclo[15.3.1]henicosa-14,18-diene-4,12-dione

C21H32O7 — CID 16758331

IUPAC(1R,8R,9S,14Z,16R,17S,20S)-20-hydroxy-9-methoxy-8,16-dimethyl-3,11,21-trioxabicyclo[15.3.1]henicosa-14,18-diene-4,12-dione
SMILESCO[C@@H]1COC(=O)C/C=C\[C@@H](C)[C@@H]2C=C[C@H](O)[C@@H](COC(=O)CCC[C@H]1C)O2
InChIInChI=1S/C21H32O7/c1-14-6-4-8-20(23)26-12-18(25-3)15(2)7-5-9-21(24)27-13-19-16(22)10-11-17(14)28-19/h4,6,10-11,14-19,22H,5,7-9,12-13H2,1-3H3/b6-4-/t14-,15-,16+,17+,18-,19-/m1/s1
InChIKeyZPFUQBPYNIZRGQ-ZJBKBCAPSA-N
MW396.48 g/mol
LogP2.17
Rot. Bonds1

About (1R,8R,9S,14Z,16R,17S,20S)-20-hydroxy-9-methoxy-8,16-dimethyl-3,11,21-trioxabicyclo[15.3.1]henicosa-14,18-diene-4,12-dione

(1R,8R,9S,14Z,16R,17S,20S)-20-hydroxy-9-methoxy-8,16-dimethyl-3,11,21-trioxabicyclo[15.3.1]henicosa-14,18-diene-4,12-dione (PubChem CID 16758331) has the molecular formula C21H32O7 and a molecular weight of 396.48 g/mol. Its IUPAC name is (1R,8R,9S,14Z,16R,17S,20S)-20-hydroxy-9-methoxy-8,16-dimethyl-3,11,21-trioxabicyclo[15.3.1]henicosa-14,18-diene-4,12-dione.

Molecular Properties

Compound Name(1R,8R,9S,14Z,16R,17S,20S)-20-hydroxy-9-methoxy-8,16-dimethyl-3,11,21-trioxabicyclo[15.3.1]henicosa-14,18-diene-4,12-dione
PubChem CID16758331
Molecular FormulaC21H32O7
Molecular Weight396.48 g/mol
Exact Mass396.21
IUPAC Name(1R,8R,9S,14Z,16R,17S,20S)-20-hydroxy-9-methoxy-8,16-dimethyl-3,11,21-trioxabicyclo[15.3.1]henicosa-14,18-diene-4,12-dione
SMILESCO[C@@H]1COC(=O)C/C=C\[C@@H](C)[C@@H]2C=C[C@H](O)[C@@H](COC(=O)CCC[C@H]1C)O2
InChIInChI=1S/C21H32O7/c1-14-6-4-8-20(23)26-12-18(25-3)15(2)7-5-9-21(24)27-13-19-16(22)10-11-17(14)28-19/h4,6,10-11,14-19,22H,5,7-9,12-13H2,1-3H3/b6-4-/t14-,15-,16+,17+,18-,19-/m1/s1
InChIKeyZPFUQBPYNIZRGQ-ZJBKBCAPSA-N
XLogP2.17
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,8R,9S,14Z,16R,17S,20S)-20-hydroxy-9-methoxy-8,16-dimethyl-3,11,21-trioxabicyclo[15.3.1]henicosa-14,18-diene-4,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,8R,9S,14Z,16R,17S,20S)-20-hydroxy-9-methoxy-8,16-dimethyl-3,11,21-trioxabicyclo[15.3.1]henicosa-14,18-diene-4,12-dione?
The IUPAC name of (1R,8R,9S,14Z,16R,17S,20S)-20-hydroxy-9-methoxy-8,16-dimethyl-3,11,21-trioxabicyclo[15.3.1]henicosa-14,18-diene-4,12-dione (CID 16758331) is (1R,8R,9S,14Z,16R,17S,20S)-20-hydroxy-9-methoxy-8,16-dimethyl-3,11,21-trioxabicyclo[15.3.1]henicosa-14,18-diene-4,12-dione.
What is the SMILES notation for (1R,8R,9S,14Z,16R,17S,20S)-20-hydroxy-9-methoxy-8,16-dimethyl-3,11,21-trioxabicyclo[15.3.1]henicosa-14,18-diene-4,12-dione?
The canonical SMILES for (1R,8R,9S,14Z,16R,17S,20S)-20-hydroxy-9-methoxy-8,16-dimethyl-3,11,21-trioxabicyclo[15.3.1]henicosa-14,18-diene-4,12-dione is CO[C@@H]1COC(=O)C/C=C\[C@@H](C)[C@@H]2C=C[C@H](O)[C@@H](COC(=O)CCC[C@H]1C)O2.
What is the InChIKey of (1R,8R,9S,14Z,16R,17S,20S)-20-hydroxy-9-methoxy-8,16-dimethyl-3,11,21-trioxabicyclo[15.3.1]henicosa-14,18-diene-4,12-dione?
The InChIKey is ZPFUQBPYNIZRGQ-ZJBKBCAPSA-N. The full InChI is InChI=1S/C21H32O7/c1-14-6-4-8-20(23)26-12-18(25-3)15(2)7-5-9-21(24)27-13-19-16(22)10-11-17(14)28-19/h4,6,10-11,14-19,22H,5,7-9,12-13H2,1-3H3/b6-4-/t14-,15-,16+,17+,18-,19-/m1/s1.
What are the key properties of (1R,8R,9S,14Z,16R,17S,20S)-20-hydroxy-9-methoxy-8,16-dimethyl-3,11,21-trioxabicyclo[15.3.1]henicosa-14,18-diene-4,12-dione?
(1R,8R,9S,14Z,16R,17S,20S)-20-hydroxy-9-methoxy-8,16-dimethyl-3,11,21-trioxabicyclo[15.3.1]henicosa-14,18-diene-4,12-dione has a molecular weight of 396.48 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9S,14Z,16R,17S,20S)-20-hydroxy-9-methoxy-8,16-dimethyl-3,11,21-trioxabicyclo[15.3.1]henicosa-14,18-diene-4,12-dione is sourced from PubChem (CID 16758331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).