(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

C19H32O4 — CID 10448944

IUPAC(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
SMILESCCCC[C@H]1O[C@@H]2O[C@]3(C)CCC4[C@H](C)CCC([C@H]1C)[C@]42OO3
InChIInChI=1S/C19H32O4/c1-5-6-7-16-13(3)15-9-8-12(2)14-10-11-18(4)21-17(20-16)19(14,15)23-22-18/h12-17H,5-11H2,1-4H3/t12-,13-,14?,15?,16-,17-,18+,19-/m1/s1
InChIKeyNCRPMFJIMMDUKN-IGATZKROSA-N
MW324.46 g/mol
LogP4.43
Rot. Bonds3

About (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

(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 (PubChem CID 10448944) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10448944
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name(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
SMILESCCCC[C@H]1O[C@@H]2O[C@]3(C)CCC4[C@H](C)CCC([C@H]1C)[C@]42OO3
InChIInChI=1S/C19H32O4/c1-5-6-7-16-13(3)15-9-8-12(2)14-10-11-18(4)21-17(20-16)19(14,15)23-22-18/h12-17H,5-11H2,1-4H3/t12-,13-,14?,15?,16-,17-,18+,19-/m1/s1
InChIKeyNCRPMFJIMMDUKN-IGATZKROSA-N
XLogP4.43
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
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
(1R,4S,5R,8S,9R,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane;(1S,4S,5R,8S,9R,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 158180461
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
(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
(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-prop-2-enyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 10881394
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
(1R,4S,5R,8S,9R,10R,12R,13R)-10-(2,2-difluoropropyl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 10450320
(2S)-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]propan-2-ol
CID 10830002

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCC[C@H]1O[C@@H]2O[C@]3(C)CCC4[C@H](C)CCC([C@H]1C)[C@]42OO3.
What is the InChIKey of (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?
The InChIKey is NCRPMFJIMMDUKN-IGATZKROSA-N. The full InChI is InChI=1S/C19H32O4/c1-5-6-7-16-13(3)15-9-8-12(2)14-10-11-18(4)21-17(20-16)19(14,15)23-22-18/h12-17H,5-11H2,1-4H3/t12-,13-,14?,15?,16-,17-,18+,19-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 324.46 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10448944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).