(1S,4S,5R,8S,9R,12S,13R)-1,5-dimethyl-9-(2-phenylethyl)-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one

C22H28O4 — CID 118718519

IUPAC(1S,4S,5R,8S,9R,12S,13R)-1,5-dimethyl-9-(2-phenylethyl)-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one
SMILESC[C@@H]1CC[C@H]2[C@@H](CCc3ccccc3)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32O4
InChIInChI=1S/C22H28O4/c1-14-8-11-18-16(10-9-15-6-4-3-5-7-15)19(23)24-20-22(18)17(14)12-13-21(2,25-20)26-22/h3-7,14,16-18,20H,8-13H2,1-2H3/t14-,16-,17+,18+,20-,21-,22-/m1/s1
InChIKeyCEQYMIBPHSHBNB-MINJWGHFSA-N
MW356.46 g/mol
LogP4.08
Rot. Bonds3

About (1S,4S,5R,8S,9R,12S,13R)-1,5-dimethyl-9-(2-phenylethyl)-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one

(1S,4S,5R,8S,9R,12S,13R)-1,5-dimethyl-9-(2-phenylethyl)-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one (PubChem CID 118718519) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is (1S,4S,5R,8S,9R,12S,13R)-1,5-dimethyl-9-(2-phenylethyl)-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one.

Molecular Properties

Compound Name(1S,4S,5R,8S,9R,12S,13R)-1,5-dimethyl-9-(2-phenylethyl)-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one
PubChem CID118718519
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name(1S,4S,5R,8S,9R,12S,13R)-1,5-dimethyl-9-(2-phenylethyl)-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one
SMILESC[C@@H]1CC[C@H]2[C@@H](CCc3ccccc3)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32O4
InChIInChI=1S/C22H28O4/c1-14-8-11-18-16(10-9-15-6-4-3-5-7-15)19(23)24-20-22(18)17(14)12-13-21(2,25-20)26-22/h3-7,14,16-18,20H,8-13H2,1-2H3/t14-,16-,17+,18+,20-,21-,22-/m1/s1
InChIKeyCEQYMIBPHSHBNB-MINJWGHFSA-N
XLogP4.08
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,4S,5R,8S,9R,12S,13R)-1,5-dimethyl-9-(2-phenylethyl)-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one with MolForge

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Related Compounds

(5R,9R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one
CID 163061293
(1R,4S,8S,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one
CID 154790380
(1R,4S,5R,8S,9S,12S,13R)-9-hexyl-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 10926231
(1S,4S,5R,8S,9S,12S,13R)-9-[(4-fluorophenyl)methyl]-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 73354233
(1S,4S,5R,8S,9S,12S,13R)-9-(4,4-dimethyl-3-oxopentyl)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 73348370
(1S,5R,8S,9R,12S,13R)-9-(benzimidazol-1-ylmethyl)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 10739632
(1R,4S,5R,8S,9R,12S,13R)-9-[(E)-but-2-enyl]-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 118718605
1-[[(1S,4S,5R,8S,9S,12S,13R)-1,5-dimethyl-10-oxo-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-9-yl]methyl]pyrrolidine-2,5-dione
CID 45484324
(1S,4S,5R,8S,9R,12R,13R)-9-[3-(3-chlorophenyl)propyl]-1,5-dimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane
CID 10960128
(1R,4S,5R,8S,9S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 102244786
(1S,5R,8S,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 88556342
(1S,4S,5R,8S,9R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 162945835

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,8S,9R,12S,13R)-1,5-dimethyl-9-(2-phenylethyl)-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one?
The IUPAC name of (1S,4S,5R,8S,9R,12S,13R)-1,5-dimethyl-9-(2-phenylethyl)-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one (CID 118718519) is (1S,4S,5R,8S,9R,12S,13R)-1,5-dimethyl-9-(2-phenylethyl)-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one.
What is the SMILES notation for (1S,4S,5R,8S,9R,12S,13R)-1,5-dimethyl-9-(2-phenylethyl)-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one?
The canonical SMILES for (1S,4S,5R,8S,9R,12S,13R)-1,5-dimethyl-9-(2-phenylethyl)-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one is C[C@@H]1CC[C@H]2[C@@H](CCc3ccccc3)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32O4.
What is the InChIKey of (1S,4S,5R,8S,9R,12S,13R)-1,5-dimethyl-9-(2-phenylethyl)-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one?
The InChIKey is CEQYMIBPHSHBNB-MINJWGHFSA-N. The full InChI is InChI=1S/C22H28O4/c1-14-8-11-18-16(10-9-15-6-4-3-5-7-15)19(23)24-20-22(18)17(14)12-13-21(2,25-20)26-22/h3-7,14,16-18,20H,8-13H2,1-2H3/t14-,16-,17+,18+,20-,21-,22-/m1/s1.
What are the key properties of (1S,4S,5R,8S,9R,12S,13R)-1,5-dimethyl-9-(2-phenylethyl)-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one?
(1S,4S,5R,8S,9R,12S,13R)-1,5-dimethyl-9-(2-phenylethyl)-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one has a molecular weight of 356.46 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,8S,9R,12S,13R)-1,5-dimethyl-9-(2-phenylethyl)-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one is sourced from PubChem (CID 118718519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).