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

C15H22O4 — CID 118718554

IUPAC(1S,4S,5R,8S,12S,13S)-1-ethyl-5-methyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one
SMILESCC[C@@]12CC[C@H]3[C@H](C)CC[C@H]4CC(=O)O[C@H](O1)[C@]43O2
InChIInChI=1S/C15H22O4/c1-3-14-7-6-11-9(2)4-5-10-8-12(16)17-13(18-14)15(10,11)19-14/h9-11,13H,3-8H2,1-2H3/t9-,10+,11+,13-,14-,15+/m1/s1
InChIKeyQNOOEARUAZQAMK-BIDNSIISSA-N
MW266.34 g/mol
LogP2.61
Rot. Bonds1

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

(1S,4S,5R,8S,12S,13S)-1-ethyl-5-methyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one (PubChem CID 118718554) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (1S,4S,5R,8S,12S,13S)-1-ethyl-5-methyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one.

Molecular Properties

Compound Name(1S,4S,5R,8S,12S,13S)-1-ethyl-5-methyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one
PubChem CID118718554
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(1S,4S,5R,8S,12S,13S)-1-ethyl-5-methyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one
SMILESCC[C@@]12CC[C@H]3[C@H](C)CC[C@H]4CC(=O)O[C@H](O1)[C@]43O2
InChIInChI=1S/C15H22O4/c1-3-14-7-6-11-9(2)4-5-10-8-12(16)17-13(18-14)15(10,11)19-14/h9-11,13H,3-8H2,1-2H3/t9-,10+,11+,13-,14-,15+/m1/s1
InChIKeyQNOOEARUAZQAMK-BIDNSIISSA-N
XLogP2.61
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,8S,12S,13S)-1-ethyl-5-methyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one?
The IUPAC name of (1S,4S,5R,8S,12S,13S)-1-ethyl-5-methyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one (CID 118718554) is (1S,4S,5R,8S,12S,13S)-1-ethyl-5-methyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one.
What is the SMILES notation for (1S,4S,5R,8S,12S,13S)-1-ethyl-5-methyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one?
The canonical SMILES for (1S,4S,5R,8S,12S,13S)-1-ethyl-5-methyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one is CC[C@@]12CC[C@H]3[C@H](C)CC[C@H]4CC(=O)O[C@H](O1)[C@]43O2.
What is the InChIKey of (1S,4S,5R,8S,12S,13S)-1-ethyl-5-methyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one?
The InChIKey is QNOOEARUAZQAMK-BIDNSIISSA-N. The full InChI is InChI=1S/C15H22O4/c1-3-14-7-6-11-9(2)4-5-10-8-12(16)17-13(18-14)15(10,11)19-14/h9-11,13H,3-8H2,1-2H3/t9-,10+,11+,13-,14-,15+/m1/s1.
What are the key properties of (1S,4S,5R,8S,12S,13S)-1-ethyl-5-methyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one?
(1S,4S,5R,8S,12S,13S)-1-ethyl-5-methyl-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 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,8S,12S,13S)-1-ethyl-5-methyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one is sourced from PubChem (CID 118718554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).