(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

C18H28O5 — CID 101411303

IUPAC(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
SMILESCCCCC[C@@H]1CCC[C@@]2(C)O[C@H]3[C@H]4O[C@H]4C(=O)O[C@@H]3C[C@@H]2O1
InChIInChI=1S/C18H28O5/c1-3-4-5-7-11-8-6-9-18(2)13(20-11)10-12-14(23-18)15-16(22-15)17(19)21-12/h11-16H,3-10H2,1-2H3/t11-,12-,13+,14-,15-,16-,18-/m1/s1
InChIKeyWKZBMNJBZFCVCZ-GZIOAMKESA-N
MW324.42 g/mol
LogP2.74
Rot. Bonds4

About (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

(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 (PubChem CID 101411303) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID101411303
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Name(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
SMILESCCCCC[C@@H]1CCC[C@@]2(C)O[C@H]3[C@H]4O[C@H]4C(=O)O[C@@H]3C[C@@H]2O1
InChIInChI=1S/C18H28O5/c1-3-4-5-7-11-8-6-9-18(2)13(20-11)10-12-14(23-18)15-16(22-15)17(19)21-12/h11-16H,3-10H2,1-2H3/t11-,12-,13+,14-,15-,16-,18-/m1/s1
InChIKeyWKZBMNJBZFCVCZ-GZIOAMKESA-N
XLogP2.74
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(1R,3S,8R,10S,12R)-1-methyl-12-pentyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-6-one
CID 101411302
(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 (1R,3S,4S,5S,6R,7R)-6-methoxy-9,9-dimethyl-2,8-dioxatricyclo[5.4.0.03,5]undecane-4-carboxylate
CID 70353392
Ethyl 2-[2-(oxan-2-yl)hexyl]oxirane-2-carboxylate
CID 142626801
Ethyl 5-propyl-1,6-dioxaspiro[2.5]octane-2-carboxylate
CID 12359829
Methyl 5-propyl-1,6-dioxaspiro[2.5]octane-2-carboxylate
CID 65916005
2-[(1R,3S,5R,9S,12R,14S,16R,18S,22S)-14,16-dimethyl-7,19-dioxo-4,8,13,17,23-pentaoxapentacyclo[12.9.0.03,12.05,9.016,22]tricosan-18-yl]acetic acid
CID 101401604
methyl 2-[(1R,3S,5R,9S,12R,14S,16R,18S,22S)-14,16-dimethyl-7,19-dioxo-4,8,13,17,23-pentaoxapentacyclo[12.9.0.03,12.05,9.016,22]tricosan-18-yl]acetate
CID 102154467

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCC[C@@H]1CCC[C@@]2(C)O[C@H]3[C@H]4O[C@H]4C(=O)O[C@@H]3C[C@@H]2O1.
What is the InChIKey of (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?
The InChIKey is WKZBMNJBZFCVCZ-GZIOAMKESA-N. The full InChI is InChI=1S/C18H28O5/c1-3-4-5-7-11-8-6-9-18(2)13(20-11)10-12-14(23-18)15-16(22-15)17(19)21-12/h11-16H,3-10H2,1-2H3/t11-,12-,13+,14-,15-,16-,18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 324.42 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 101411303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).