(1R,3S,8R,10S,12R)-1-methyl-12-pentyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-6-one

C18H30O4 — CID 101411302

IUPAC(1R,3S,8R,10S,12R)-1-methyl-12-pentyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-6-one
SMILESCCCCC[C@@H]1CCC[C@@]2(C)O[C@H]3CCC(=O)O[C@@H]3C[C@@H]2O1
InChIInChI=1S/C18H30O4/c1-3-4-5-7-13-8-6-11-18(2)16(20-13)12-15-14(22-18)9-10-17(19)21-15/h13-16H,3-12H2,1-2H3/t13-,14+,15-,16+,18-/m1/s1
InChIKeyMCFYUADJHYIOMG-RIUYPTKQSA-N
MW310.43 g/mol
LogP3.76
Rot. Bonds4

About (1R,3S,8R,10S,12R)-1-methyl-12-pentyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-6-one

(1R,3S,8R,10S,12R)-1-methyl-12-pentyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-6-one (PubChem CID 101411302) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is (1R,3S,8R,10S,12R)-1-methyl-12-pentyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-6-one.

Molecular Properties

Compound Name(1R,3S,8R,10S,12R)-1-methyl-12-pentyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-6-one
PubChem CID101411302
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name(1R,3S,8R,10S,12R)-1-methyl-12-pentyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-6-one
SMILESCCCCC[C@@H]1CCC[C@@]2(C)O[C@H]3CCC(=O)O[C@@H]3C[C@@H]2O1
InChIInChI=1S/C18H30O4/c1-3-4-5-7-13-8-6-11-18(2)16(20-13)12-15-14(22-18)9-10-17(19)21-15/h13-16H,3-12H2,1-2H3/t13-,14+,15-,16+,18-/m1/s1
InChIKeyMCFYUADJHYIOMG-RIUYPTKQSA-N
XLogP3.76
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,3S,8R,10S,12R)-1-methyl-12-pentyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-6-one with MolForge

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Related Compounds

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CID 11529345
[(2S,3R,4R,4aS,7R,8S,8aS)-8-acetyloxy-2,4,7,8a-tetramethyl-6-oxo-2,3,4,4a,7,8-hexahydropyrano[3,2-b]pyran-3-yl] (4S)-4-hydroxyoctanoate
CID 11711622
(8-Acetyloxy-2,4,7,8a-tetramethyl-6-oxo-2,3,4,4a,7,8-hexahydropyrano[3,2-b]pyran-3-yl) 4-hydroxyoctanoate
CID 73069984
(4aS,9aS)-4a-methyl-4,6,7,8,9,9a-hexahydro-3H-pyrano[3,2-b]oxepin-2-one
CID 387919
methyl (2R,3R,4aR,8aS)-2-[(2S,3R,7R)-7-hydroxy-3,7-dimethyloxepan-2-yl]-8a-methyl-6-oxo-2,3,4,4a,7,8-hexahydropyrano[3,2-b]pyran-3-carboxylate
CID 393112
(1S,3R,6R,8S,11R)-6,11-dimethyl-2,5,7,12-tetraoxatricyclo[9.4.0.03,8]pentadecan-13-one
CID 16071573
methyl (2R,4S)-4-methoxy-4-[(2S,3S,5R)-3-methoxy-5-methyl-6-oxooxan-2-yl]-2-methylbutanoate
CID 134878102
(4aS,8aR)-4a-methyl-6-propan-2-yl-3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2-one
CID 134989504
4a-methyl-4,6,7,8,9,9a-hexahydro-3H-pyrano[3,2-b]oxepin-2-one
CID 496211
(1R,3R,4R,6R,9R,11S,13R)-1-methyl-13-pentyl-2,5,8,12-tetraoxatetracyclo[9.5.0.03,9.04,6]hexadecan-7-one
CID 101411303
(1R,3S,4S,8R,10S,12R)-4-hydroxy-1-methyl-12-pentyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-6-one
CID 101411304
Ethyl 2-(4-methyl-4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetate
CID 13021470

Frequently Asked Questions

What is the IUPAC name of (1R,3S,8R,10S,12R)-1-methyl-12-pentyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-6-one?
The IUPAC name of (1R,3S,8R,10S,12R)-1-methyl-12-pentyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-6-one (CID 101411302) is (1R,3S,8R,10S,12R)-1-methyl-12-pentyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-6-one.
What is the SMILES notation for (1R,3S,8R,10S,12R)-1-methyl-12-pentyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-6-one?
The canonical SMILES for (1R,3S,8R,10S,12R)-1-methyl-12-pentyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-6-one is CCCCC[C@@H]1CCC[C@@]2(C)O[C@H]3CCC(=O)O[C@@H]3C[C@@H]2O1.
What is the InChIKey of (1R,3S,8R,10S,12R)-1-methyl-12-pentyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-6-one?
The InChIKey is MCFYUADJHYIOMG-RIUYPTKQSA-N. The full InChI is InChI=1S/C18H30O4/c1-3-4-5-7-13-8-6-11-18(2)16(20-13)12-15-14(22-18)9-10-17(19)21-15/h13-16H,3-12H2,1-2H3/t13-,14+,15-,16+,18-/m1/s1.
What are the key properties of (1R,3S,8R,10S,12R)-1-methyl-12-pentyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-6-one?
(1R,3S,8R,10S,12R)-1-methyl-12-pentyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-6-one has a molecular weight of 310.43 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,8R,10S,12R)-1-methyl-12-pentyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-6-one is sourced from PubChem (CID 101411302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).