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

C19H32O3 — CID 59274598

IUPAC(1R,4S,5R,8S,9R,10R,12R,13R)-10-butyl-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane
SMILESCCCC[C@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24O3
InChIInChI=1S/C19H32O3/c1-5-6-7-16-13(3)15-9-8-12(2)14-10-11-18(4)21-17(20-16)19(14,15)22-18/h12-17H,5-11H2,1-4H3/t12-,13-,14+,15+,16-,17-,18+,19-/m1/s1
InChIKeyKDVNUDBGEAKLMX-XSIWTTSSSA-N
MW308.46 g/mol
LogP4.50
Rot. Bonds3

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

(1R,4S,5R,8S,9R,10R,12R,13R)-10-butyl-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane (PubChem CID 59274598) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is (1R,4S,5R,8S,9R,10R,12R,13R)-10-butyl-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane.

Molecular Properties

Compound Name(1R,4S,5R,8S,9R,10R,12R,13R)-10-butyl-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane
PubChem CID59274598
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Name(1R,4S,5R,8S,9R,10R,12R,13R)-10-butyl-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane
SMILESCCCC[C@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24O3
InChIInChI=1S/C19H32O3/c1-5-6-7-16-13(3)15-9-8-12(2)14-10-11-18(4)21-17(20-16)19(14,15)22-18/h12-17H,5-11H2,1-4H3/t12-,13-,14+,15+,16-,17-,18+,19-/m1/s1
InChIKeyKDVNUDBGEAKLMX-XSIWTTSSSA-N
XLogP4.50
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

(1S,5R,9R,10R,12R,13R)-10-butyl-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 10448944
3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-yl]propan-1-ol
CID 59274586
(1R,4R,5S,8S,9R,10S,12S)-10-ethoxy-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane
CID 131700154
(1S,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-ol
CID 139024279
1,5,9-trimethyl-10-[2-[(1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-yl)oxy]ethoxy]-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane
CID 4655379
4-[(1S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoic acid
CID 73349718
(4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-10-(3-methylbutyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 164938700
(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[2-[2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethylsulfinyl]ethyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 73355968
1-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]tetradecan-2-one
CID 11442990
dodecyl 2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetate
CID 11248943
(1S,4S,5R,8S,9S,10R,12R,13R)-10-butoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 11724830
1-[2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]piperidine
CID 101173248

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,8S,9R,10R,12R,13R)-10-butyl-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane?
The IUPAC name of (1R,4S,5R,8S,9R,10R,12R,13R)-10-butyl-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane (CID 59274598) is (1R,4S,5R,8S,9R,10R,12R,13R)-10-butyl-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane.
What is the SMILES notation for (1R,4S,5R,8S,9R,10R,12R,13R)-10-butyl-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane?
The canonical SMILES for (1R,4S,5R,8S,9R,10R,12R,13R)-10-butyl-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane is CCCC[C@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24O3.
What is the InChIKey of (1R,4S,5R,8S,9R,10R,12R,13R)-10-butyl-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane?
The InChIKey is KDVNUDBGEAKLMX-XSIWTTSSSA-N. The full InChI is InChI=1S/C19H32O3/c1-5-6-7-16-13(3)15-9-8-12(2)14-10-11-18(4)21-17(20-16)19(14,15)22-18/h12-17H,5-11H2,1-4H3/t12-,13-,14+,15+,16-,17-,18+,19-/m1/s1.
What are the key properties of (1R,4S,5R,8S,9R,10R,12R,13R)-10-butyl-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane?
(1R,4S,5R,8S,9R,10R,12R,13R)-10-butyl-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane has a molecular weight of 308.46 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,8S,9R,10R,12R,13R)-10-butyl-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane is sourced from PubChem (CID 59274598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).