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

C15H22O4 — CID 54560592

IUPAC(1S,4S,5R,8S,9S,12S,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one
SMILESC[C@@H]1CC[C@H]2[C@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32O4
InChIInChI=1S/C15H22O4/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-15/h8-11,13H,4-7H2,1-3H3/t8-,9+,10+,11+,13-,14-,15-/m1/s1
InChIKeyZQGMLVQZBIKKMP-DWIPZSBTSA-N
MW266.34 g/mol
LogP2.46
Rot. Bonds

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

(1S,4S,5R,8S,9S,12S,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one (PubChem CID 54560592) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (1S,4S,5R,8S,9S,12S,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one.

Molecular Properties

Compound Name(1S,4S,5R,8S,9S,12S,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one
PubChem CID54560592
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(1S,4S,5R,8S,9S,12S,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one
SMILESC[C@@H]1CC[C@H]2[C@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32O4
InChIInChI=1S/C15H22O4/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-15/h8-11,13H,4-7H2,1-3H3/t8-,9+,10+,11+,13-,14-,15-/m1/s1
InChIKeyZQGMLVQZBIKKMP-DWIPZSBTSA-N
XLogP2.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,8S,9S,12S,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one?
The IUPAC name of (1S,4S,5R,8S,9S,12S,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one (CID 54560592) is (1S,4S,5R,8S,9S,12S,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one.
What is the SMILES notation for (1S,4S,5R,8S,9S,12S,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one?
The canonical SMILES for (1S,4S,5R,8S,9S,12S,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one is C[C@@H]1CC[C@H]2[C@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32O4.
What is the InChIKey of (1S,4S,5R,8S,9S,12S,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one?
The InChIKey is ZQGMLVQZBIKKMP-DWIPZSBTSA-N. The full InChI is InChI=1S/C15H22O4/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-15/h8-11,13H,4-7H2,1-3H3/t8-,9+,10+,11+,13-,14-,15-/m1/s1.
What are the key properties of (1S,4S,5R,8S,9S,12S,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one?
(1S,4S,5R,8S,9S,12S,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one has a molecular weight of 266.34 g/mol, XLogP of 2.46, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,8S,9S,12S,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one is sourced from PubChem (CID 54560592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).