(1R,4S,5R,8S,12S,13S)-1-butyl-5-methyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one

C17H26O5 — CID 10542985

IUPAC(1R,4S,5R,8S,12S,13S)-1-butyl-5-methyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
SMILESCCCC[C@@]12CC[C@H]3[C@H](C)CC[C@H]4CC(=O)O[C@H](O1)[C@]43OO2
InChIInChI=1S/C17H26O5/c1-3-4-8-16-9-7-13-11(2)5-6-12-10-14(18)19-15(20-16)17(12,13)22-21-16/h11-13,15H,3-10H2,1-2H3/t11-,12+,13+,15-,16-,17+/m1/s1
InChIKeyWFEXSHFUYVONEV-KDYIVRDHSA-N
MW310.39 g/mol
LogP3.32
Rot. Bonds3

About (1R,4S,5R,8S,12S,13S)-1-butyl-5-methyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one

(1R,4S,5R,8S,12S,13S)-1-butyl-5-methyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one (PubChem CID 10542985) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is (1R,4S,5R,8S,12S,13S)-1-butyl-5-methyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one.

Molecular Properties

Compound Name(1R,4S,5R,8S,12S,13S)-1-butyl-5-methyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
PubChem CID10542985
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Name(1R,4S,5R,8S,12S,13S)-1-butyl-5-methyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
SMILESCCCC[C@@]12CC[C@H]3[C@H](C)CC[C@H]4CC(=O)O[C@H](O1)[C@]43OO2
InChIInChI=1S/C17H26O5/c1-3-4-8-16-9-7-13-11(2)5-6-12-10-14(18)19-15(20-16)17(12,13)22-21-16/h11-13,15H,3-10H2,1-2H3/t11-,12+,13+,15-,16-,17+/m1/s1
InChIKeyWFEXSHFUYVONEV-KDYIVRDHSA-N
XLogP3.32
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,4S,5R,8S,12S,13S)-1-butyl-5-methyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one with MolForge

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Related Compounds

(1S,4S,5R,8S,12S,13S)-5-methyl-1-(2-phenylethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 10666103
(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
(1S,4S,5R,8S,12R,13S)-5-methyl-1-(2-phenylethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 10521383
(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
(1R,4S,5R,8S,9R,12S,13R)-1,5-dimethyl-9-(trideuteriomethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 10779500
(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
(1R,4R,5S,8R,9S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 12814860
(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,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
(5R,9R,12S,13R)-9-deuterio-1,5-dimethyl-9-(trideuteriomethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 171391583
(1R,4S,5R,8S,12S,13R)-1,5-dimethyl-9-methylidene-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 11000442
1,5-dimethyl-11-(3-methylbutyl)-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 23276398

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,8S,12S,13S)-1-butyl-5-methyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
The IUPAC name of (1R,4S,5R,8S,12S,13S)-1-butyl-5-methyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one (CID 10542985) is (1R,4S,5R,8S,12S,13S)-1-butyl-5-methyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one.
What is the SMILES notation for (1R,4S,5R,8S,12S,13S)-1-butyl-5-methyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
The canonical SMILES for (1R,4S,5R,8S,12S,13S)-1-butyl-5-methyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one is CCCC[C@@]12CC[C@H]3[C@H](C)CC[C@H]4CC(=O)O[C@H](O1)[C@]43OO2.
What is the InChIKey of (1R,4S,5R,8S,12S,13S)-1-butyl-5-methyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
The InChIKey is WFEXSHFUYVONEV-KDYIVRDHSA-N. The full InChI is InChI=1S/C17H26O5/c1-3-4-8-16-9-7-13-11(2)5-6-12-10-14(18)19-15(20-16)17(12,13)22-21-16/h11-13,15H,3-10H2,1-2H3/t11-,12+,13+,15-,16-,17+/m1/s1.
What are the key properties of (1R,4S,5R,8S,12S,13S)-1-butyl-5-methyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
(1R,4S,5R,8S,12S,13S)-1-butyl-5-methyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one has a molecular weight of 310.39 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,8S,12S,13S)-1-butyl-5-methyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one is sourced from PubChem (CID 10542985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).