(1S,3R,5S,7S,9R,13S,15S)-7-hydroxy-3-methoxy-13-pentyl-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one

C23H40O6 — CID 24794367

IUPAC(1S,3R,5S,7S,9R,13S,15S)-7-hydroxy-3-methoxy-13-pentyl-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
SMILESCCCCC[C@H]1C[C@@H]2CCC[C@@H](C[C@@H](OC)C[C@@H]3C[C@H](O)C[C@H](CC(=O)O1)O3)O2
InChIInChI=1S/C23H40O6/c1-3-4-5-7-19-12-17-8-6-9-18(27-17)13-20(26-2)14-21-10-16(24)11-22(28-21)15-23(25)29-19/h16-22,24H,3-15H2,1-2H3/t16-,17-,18-,19-,20+,21-,22+/m0/s1
InChIKeyZDDVQMJQHJDDDJ-QAVTUISZSA-N
MW412.57 g/mol
LogP3.91
Rot. Bonds5

About (1S,3R,5S,7S,9R,13S,15S)-7-hydroxy-3-methoxy-13-pentyl-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one

(1S,3R,5S,7S,9R,13S,15S)-7-hydroxy-3-methoxy-13-pentyl-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one (PubChem CID 24794367) has the molecular formula C23H40O6 and a molecular weight of 412.57 g/mol. Its IUPAC name is (1S,3R,5S,7S,9R,13S,15S)-7-hydroxy-3-methoxy-13-pentyl-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one.

Molecular Properties

Compound Name(1S,3R,5S,7S,9R,13S,15S)-7-hydroxy-3-methoxy-13-pentyl-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
PubChem CID24794367
Molecular FormulaC23H40O6
Molecular Weight412.57 g/mol
Exact Mass412.28
IUPAC Name(1S,3R,5S,7S,9R,13S,15S)-7-hydroxy-3-methoxy-13-pentyl-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
SMILESCCCCC[C@H]1C[C@@H]2CCC[C@@H](C[C@@H](OC)C[C@@H]3C[C@H](O)C[C@H](CC(=O)O1)O3)O2
InChIInChI=1S/C23H40O6/c1-3-4-5-7-19-12-17-8-6-9-18(27-17)13-20(26-2)14-21-10-16(24)11-22(28-21)15-23(25)29-19/h16-22,24H,3-15H2,1-2H3/t16-,17-,18-,19-,20+,21-,22+/m0/s1
InChIKeyZDDVQMJQHJDDDJ-QAVTUISZSA-N
XLogP3.91
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5S,7S,9R,13S,15S)-7-hydroxy-3-methoxy-13-pentyl-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one?
The IUPAC name of (1S,3R,5S,7S,9R,13S,15S)-7-hydroxy-3-methoxy-13-pentyl-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one (CID 24794367) is (1S,3R,5S,7S,9R,13S,15S)-7-hydroxy-3-methoxy-13-pentyl-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one.
What is the SMILES notation for (1S,3R,5S,7S,9R,13S,15S)-7-hydroxy-3-methoxy-13-pentyl-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one?
The canonical SMILES for (1S,3R,5S,7S,9R,13S,15S)-7-hydroxy-3-methoxy-13-pentyl-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one is CCCCC[C@H]1C[C@@H]2CCC[C@@H](C[C@@H](OC)C[C@@H]3C[C@H](O)C[C@H](CC(=O)O1)O3)O2.
What is the InChIKey of (1S,3R,5S,7S,9R,13S,15S)-7-hydroxy-3-methoxy-13-pentyl-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one?
The InChIKey is ZDDVQMJQHJDDDJ-QAVTUISZSA-N. The full InChI is InChI=1S/C23H40O6/c1-3-4-5-7-19-12-17-8-6-9-18(27-17)13-20(26-2)14-21-10-16(24)11-22(28-21)15-23(25)29-19/h16-22,24H,3-15H2,1-2H3/t16-,17-,18-,19-,20+,21-,22+/m0/s1.
What are the key properties of (1S,3R,5S,7S,9R,13S,15S)-7-hydroxy-3-methoxy-13-pentyl-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one?
(1S,3R,5S,7S,9R,13S,15S)-7-hydroxy-3-methoxy-13-pentyl-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one has a molecular weight of 412.57 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5S,7S,9R,13S,15S)-7-hydroxy-3-methoxy-13-pentyl-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one is sourced from PubChem (CID 24794367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).