(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

C18H28F2O4 — CID 10450320

IUPAC(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
SMILESC[C@H]1[C@@H](CC(C)(F)F)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C18H28F2O4/c1-10-5-6-13-11(2)14(9-16(3,19)20)21-15-18(13)12(10)7-8-17(4,22-15)23-24-18/h10-15H,5-9H2,1-4H3/t10-,11-,12+,13+,14-,15-,17-,18-/m1/s1
InChIKeyMPJSRZRJOSUUDI-OJZDQQLJSA-N
MW346.41 g/mol
LogP4.28
Rot. Bonds2

About (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

(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 (PubChem CID 10450320) has the molecular formula C18H28F2O4 and a molecular weight of 346.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10450320
Molecular FormulaC18H28F2O4
Molecular Weight346.41 g/mol
Exact Mass346.20
IUPAC Name(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
SMILESC[C@H]1[C@@H](CC(C)(F)F)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C18H28F2O4/c1-10-5-6-13-11(2)14(9-16(3,19)20)21-15-18(13)12(10)7-8-17(4,22-15)23-24-18/h10-15H,5-9H2,1-4H3/t10-,11-,12+,13+,14-,15-,17-,18-/m1/s1
InChIKeyMPJSRZRJOSUUDI-OJZDQQLJSA-N
XLogP4.28
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1[C@@H](CC(C)(F)F)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.
What is the InChIKey of (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?
The InChIKey is MPJSRZRJOSUUDI-OJZDQQLJSA-N. The full InChI is InChI=1S/C18H28F2O4/c1-10-5-6-13-11(2)14(9-16(3,19)20)21-15-18(13)12(10)7-8-17(4,22-15)23-24-18/h10-15H,5-9H2,1-4H3/t10-,11-,12+,13+,14-,15-,17-,18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 346.41 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10450320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).