(1R,3R,5S,7R,9R,13R,15S,18S)-7-hydroxy-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one

C25H42O6 — CID 10503180

IUPAC(1R,3R,5S,7R,9R,13R,15S,18S)-7-hydroxy-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
SMILESCO[C@@H]1C[C@@H]2C[C@@H](O)C[C@H](CC(=O)O[C@@H](/C=C/CC(C)C)C[C@@H]3CC[C@H](C)[C@@H](C1)O3)O2
InChIInChI=1S/C25H42O6/c1-16(2)6-5-7-19-12-20-9-8-17(3)24(30-20)14-21(28-4)13-22-10-18(26)11-23(29-22)15-25(27)31-19/h5,7,16-24,26H,6,8-15H2,1-4H3/b7-5+/t17-,18+,19-,20-,21+,22-,23+,24+/m0/s1
InChIKeyYSOZAHZPGSVKPC-PIYXERFQSA-N
MW438.61 g/mol
LogP4.18
Rot. Bonds4

About (1R,3R,5S,7R,9R,13R,15S,18S)-7-hydroxy-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one

(1R,3R,5S,7R,9R,13R,15S,18S)-7-hydroxy-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one (PubChem CID 10503180) has the molecular formula C25H42O6 and a molecular weight of 438.61 g/mol. Its IUPAC name is (1R,3R,5S,7R,9R,13R,15S,18S)-7-hydroxy-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one.

Molecular Properties

Compound Name(1R,3R,5S,7R,9R,13R,15S,18S)-7-hydroxy-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
PubChem CID10503180
Molecular FormulaC25H42O6
Molecular Weight438.61 g/mol
Exact Mass438.30
IUPAC Name(1R,3R,5S,7R,9R,13R,15S,18S)-7-hydroxy-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
SMILESCO[C@@H]1C[C@@H]2C[C@@H](O)C[C@H](CC(=O)O[C@@H](/C=C/CC(C)C)C[C@@H]3CC[C@H](C)[C@@H](C1)O3)O2
InChIInChI=1S/C25H42O6/c1-16(2)6-5-7-19-12-20-9-8-17(3)24(30-20)14-21(28-4)13-22-10-18(26)11-23(29-22)15-25(27)31-19/h5,7,16-24,26H,6,8-15H2,1-4H3/b7-5+/t17-,18+,19-,20-,21+,22-,23+,24+/m0/s1
InChIKeyYSOZAHZPGSVKPC-PIYXERFQSA-N
XLogP4.18
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.61
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,5S,7R,9R,13R,15S,18S)-7-hydroxy-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one?
The IUPAC name of (1R,3R,5S,7R,9R,13R,15S,18S)-7-hydroxy-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one (CID 10503180) is (1R,3R,5S,7R,9R,13R,15S,18S)-7-hydroxy-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one.
What is the SMILES notation for (1R,3R,5S,7R,9R,13R,15S,18S)-7-hydroxy-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one?
The canonical SMILES for (1R,3R,5S,7R,9R,13R,15S,18S)-7-hydroxy-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one is CO[C@@H]1C[C@@H]2C[C@@H](O)C[C@H](CC(=O)O[C@@H](/C=C/CC(C)C)C[C@@H]3CC[C@H](C)[C@@H](C1)O3)O2.
What is the InChIKey of (1R,3R,5S,7R,9R,13R,15S,18S)-7-hydroxy-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one?
The InChIKey is YSOZAHZPGSVKPC-PIYXERFQSA-N. The full InChI is InChI=1S/C25H42O6/c1-16(2)6-5-7-19-12-20-9-8-17(3)24(30-20)14-21(28-4)13-22-10-18(26)11-23(29-22)15-25(27)31-19/h5,7,16-24,26H,6,8-15H2,1-4H3/b7-5+/t17-,18+,19-,20-,21+,22-,23+,24+/m0/s1.
What are the key properties of (1R,3R,5S,7R,9R,13R,15S,18S)-7-hydroxy-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one?
(1R,3R,5S,7R,9R,13R,15S,18S)-7-hydroxy-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one has a molecular weight of 438.61 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5S,7R,9R,13R,15S,18S)-7-hydroxy-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one is sourced from PubChem (CID 10503180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).