(1S,5R,7R,9R,11S,13S)-7-methoxy-13-(methoxymethoxy)-9-methyl-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one

C20H36O6 — CID 46844368

IUPAC(1S,5R,7R,9R,11S,13S)-7-methoxy-13-(methoxymethoxy)-9-methyl-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one
SMILESCCC[C@@H]1C[C@H](OC)C[C@@H](C)C[C@H]2C[C@H](OCOC)C[C@@H](CC(=O)O1)O2
InChIInChI=1S/C20H36O6/c1-5-6-15-9-16(23-4)7-14(2)8-18-10-17(24-13-22-3)11-19(25-18)12-20(21)26-15/h14-19H,5-13H2,1-4H3/t14-,15-,16-,17+,18+,19+/m1/s1
InChIKeyVUFGVBZOTMIQPQ-VWQYPGANSA-N
MW372.50 g/mol
LogP3.46
Rot. Bonds6

About (1S,5R,7R,9R,11S,13S)-7-methoxy-13-(methoxymethoxy)-9-methyl-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one

(1S,5R,7R,9R,11S,13S)-7-methoxy-13-(methoxymethoxy)-9-methyl-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one (PubChem CID 46844368) has the molecular formula C20H36O6 and a molecular weight of 372.50 g/mol. Its IUPAC name is (1S,5R,7R,9R,11S,13S)-7-methoxy-13-(methoxymethoxy)-9-methyl-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one.

Molecular Properties

Compound Name(1S,5R,7R,9R,11S,13S)-7-methoxy-13-(methoxymethoxy)-9-methyl-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one
PubChem CID46844368
Molecular FormulaC20H36O6
Molecular Weight372.50 g/mol
Exact Mass372.25
IUPAC Name(1S,5R,7R,9R,11S,13S)-7-methoxy-13-(methoxymethoxy)-9-methyl-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one
SMILESCCC[C@@H]1C[C@H](OC)C[C@@H](C)C[C@H]2C[C@H](OCOC)C[C@@H](CC(=O)O1)O2
InChIInChI=1S/C20H36O6/c1-5-6-15-9-16(23-4)7-14(2)8-18-10-17(24-13-22-3)11-19(25-18)12-20(21)26-15/h14-19H,5-13H2,1-4H3/t14-,15-,16-,17+,18+,19+/m1/s1
InChIKeyVUFGVBZOTMIQPQ-VWQYPGANSA-N
XLogP3.46
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.50
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1S,5R,7R,9R,11S,13S)-7-methoxy-13-(methoxymethoxy)-9-methyl-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one with MolForge

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Launch Full Analysis

Related Compounds

4-Methylpentanoic Acid (1S)-1-[[(2S,3S-3-Hexyl-4-oxo-2-oxetanyl]methyl]dodecyl Ester
CID 25140054
(2S)-1-[(2S,3S)-3-Hexyl-4-oxooxetan-2-yl]tridecan-2-yl heptanoate
CID 53376236
(2S)-1-[(2S,3S)-3-Hexyl-4-oxooxetan-2-yl]tridecan-2-yl acetate
CID 53376238
(3S,4S)-3-hexyl-4-[(2R)-2-(oxan-2-yloxy)tridecyl]oxetan-2-one
CID 45358518
dimethyl 2-[(2S,3S,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 10938979
dimethyl 2-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 11059138
methyl 2-[(4S,6R)-2,2-dimethyl-6-tridecyl-1,3-dioxan-4-yl]acetate
CID 11474186
(2R,3S,5S,6R,7S)-3,7,9,9-tetramethoxy-5-(methoxymethoxy)-2,6-dimethylnonanal
CID 16732978
(1R,5S,7S,9S,11R,13R)-13-hydroxy-7-methoxy-9-methyl-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one
CID 24755902
(1R,5S,7S,9S,11R,13S)-13-Hydroxy-7-methoxy-9-methyl-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one
CID 24776734
methyl 2-[(2S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methyl-6-[(2S)-1-oxopropan-2-yl]oxan-2-yl]acetate
CID 24879906
(3R,4S,6R)-6-[(2S)-2-hydroxy-2-[(1R,2R)-2-methylcyclopropyl]ethyl]-4-(methoxymethoxy)-3-methyloxan-2-one
CID 25208332

Frequently Asked Questions

What is the IUPAC name of (1S,5R,7R,9R,11S,13S)-7-methoxy-13-(methoxymethoxy)-9-methyl-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one?
The IUPAC name of (1S,5R,7R,9R,11S,13S)-7-methoxy-13-(methoxymethoxy)-9-methyl-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one (CID 46844368) is (1S,5R,7R,9R,11S,13S)-7-methoxy-13-(methoxymethoxy)-9-methyl-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one.
What is the SMILES notation for (1S,5R,7R,9R,11S,13S)-7-methoxy-13-(methoxymethoxy)-9-methyl-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one?
The canonical SMILES for (1S,5R,7R,9R,11S,13S)-7-methoxy-13-(methoxymethoxy)-9-methyl-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one is CCC[C@@H]1C[C@H](OC)C[C@@H](C)C[C@H]2C[C@H](OCOC)C[C@@H](CC(=O)O1)O2.
What is the InChIKey of (1S,5R,7R,9R,11S,13S)-7-methoxy-13-(methoxymethoxy)-9-methyl-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one?
The InChIKey is VUFGVBZOTMIQPQ-VWQYPGANSA-N. The full InChI is InChI=1S/C20H36O6/c1-5-6-15-9-16(23-4)7-14(2)8-18-10-17(24-13-22-3)11-19(25-18)12-20(21)26-15/h14-19H,5-13H2,1-4H3/t14-,15-,16-,17+,18+,19+/m1/s1.
What are the key properties of (1S,5R,7R,9R,11S,13S)-7-methoxy-13-(methoxymethoxy)-9-methyl-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one?
(1S,5R,7R,9R,11S,13S)-7-methoxy-13-(methoxymethoxy)-9-methyl-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one has a molecular weight of 372.50 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7R,9R,11S,13S)-7-methoxy-13-(methoxymethoxy)-9-methyl-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one is sourced from PubChem (CID 46844368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).