(1S,4S,5R,8S,9R,10Z,12R,13R)-10-(1-bromoethylidene)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

C17H25BrO4 — CID 11773175

IUPAC(1S,4S,5R,8S,9R,10Z,12R,13R)-10-(1-bromoethylidene)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
SMILESC/C(Br)=C1/O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3
InChIInChI=1S/C17H25BrO4/c1-9-5-6-13-10(2)14(11(3)18)19-15-17(13)12(9)7-8-16(4,20-15)21-22-17/h9-10,12-13,15H,5-8H2,1-4H3/b14-11-/t9-,10-,12+,13+,15-,16+,17-/m1/s1
InChIKeyLTLDGUBSVIOIRQ-BJAODKLWSA-N
MW373.29 g/mol
LogP4.49
Rot. Bonds

About (1S,4S,5R,8S,9R,10Z,12R,13R)-10-(1-bromoethylidene)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

(1S,4S,5R,8S,9R,10Z,12R,13R)-10-(1-bromoethylidene)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (PubChem CID 11773175) has the molecular formula C17H25BrO4 and a molecular weight of 373.29 g/mol. Its IUPAC name is (1S,4S,5R,8S,9R,10Z,12R,13R)-10-(1-bromoethylidene)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.

Molecular Properties

Compound Name(1S,4S,5R,8S,9R,10Z,12R,13R)-10-(1-bromoethylidene)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
PubChem CID11773175
Molecular FormulaC17H25BrO4
Molecular Weight373.29 g/mol
Exact Mass372.09
IUPAC Name(1S,4S,5R,8S,9R,10Z,12R,13R)-10-(1-bromoethylidene)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
SMILESC/C(Br)=C1/O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3
InChIInChI=1S/C17H25BrO4/c1-9-5-6-13-10(2)14(11(3)18)19-15-17(13)12(9)7-8-16(4,20-15)21-22-17/h9-10,12-13,15H,5-8H2,1-4H3/b14-11-/t9-,10-,12+,13+,15-,16+,17-/m1/s1
InChIKeyLTLDGUBSVIOIRQ-BJAODKLWSA-N
XLogP4.49
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.29
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,4S,5R,8S,9R,10Z,12R,13R)-10-(1-bromoethylidene)-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

(1S,4S,5R,8S,9R,12R)-10-(difluoromethylidene)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 59773637
(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
(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
(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
(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,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
(1R,5R,8S,9R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 166149740
(1S,4S,5R,8S,9S,12S,13R)-9-hydroxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 44585451
(1S,5R,8S,9S,12S,13S)-1,5,9-trimethyl-14,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 126550629
(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,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol
CID 3000518
(1R,4R,5R,8R,9S,10R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol
CID 124769751

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,8S,9R,10Z,12R,13R)-10-(1-bromoethylidene)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The IUPAC name of (1S,4S,5R,8S,9R,10Z,12R,13R)-10-(1-bromoethylidene)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (CID 11773175) is (1S,4S,5R,8S,9R,10Z,12R,13R)-10-(1-bromoethylidene)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.
What is the SMILES notation for (1S,4S,5R,8S,9R,10Z,12R,13R)-10-(1-bromoethylidene)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The canonical SMILES for (1S,4S,5R,8S,9R,10Z,12R,13R)-10-(1-bromoethylidene)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is C/C(Br)=C1/O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3.
What is the InChIKey of (1S,4S,5R,8S,9R,10Z,12R,13R)-10-(1-bromoethylidene)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The InChIKey is LTLDGUBSVIOIRQ-BJAODKLWSA-N. The full InChI is InChI=1S/C17H25BrO4/c1-9-5-6-13-10(2)14(11(3)18)19-15-17(13)12(9)7-8-16(4,20-15)21-22-17/h9-10,12-13,15H,5-8H2,1-4H3/b14-11-/t9-,10-,12+,13+,15-,16+,17-/m1/s1.
What are the key properties of (1S,4S,5R,8S,9R,10Z,12R,13R)-10-(1-bromoethylidene)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
(1S,4S,5R,8S,9R,10Z,12R,13R)-10-(1-bromoethylidene)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane has a molecular weight of 373.29 g/mol, XLogP of 4.49, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,8S,9R,10Z,12R,13R)-10-(1-bromoethylidene)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is sourced from PubChem (CID 11773175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).