(1S,5R,8S,9S,12S,13S)-1,5,9-trimethyl-14,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecane

C16H26O3 — CID 126550629

IUPAC(1S,5R,8S,9S,12S,13S)-1,5,9-trimethyl-14,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecane
SMILESC[C@@H]1CC[C@H]2[C@@H](C)CC[C@@H]3O[C@]4(C)CCC1[C@]32OO4
InChIInChI=1S/C16H26O3/c1-10-4-6-12-11(2)5-7-14-16(12)13(10)8-9-15(3,17-14)18-19-16/h10-14H,4-9H2,1-3H3/t10-,11+,12+,13?,14+,15+,16+/m1/s1
InChIKeyPOSDGQXISQVZLS-RCNGLSTGSA-N
MW266.38 g/mol
LogP3.67
Rot. Bonds

About (1S,5R,8S,9S,12S,13S)-1,5,9-trimethyl-14,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecane

(1S,5R,8S,9S,12S,13S)-1,5,9-trimethyl-14,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecane (PubChem CID 126550629) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is (1S,5R,8S,9S,12S,13S)-1,5,9-trimethyl-14,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecane.

Molecular Properties

Compound Name(1S,5R,8S,9S,12S,13S)-1,5,9-trimethyl-14,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecane
PubChem CID126550629
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name(1S,5R,8S,9S,12S,13S)-1,5,9-trimethyl-14,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecane
SMILESC[C@@H]1CC[C@H]2[C@@H](C)CC[C@@H]3O[C@]4(C)CCC1[C@]32OO4
InChIInChI=1S/C16H26O3/c1-10-4-6-12-11(2)5-7-14-16(12)13(10)8-9-15(3,17-14)18-19-16/h10-14H,4-9H2,1-3H3/t10-,11+,12+,13?,14+,15+,16+/m1/s1
InChIKeyPOSDGQXISQVZLS-RCNGLSTGSA-N
XLogP3.67
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,5R,8S,9S,12S,13S)-1,5,9-trimethyl-14,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecane with MolForge

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Related Compounds

(1R,5R,8S,9R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 166149740
(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
(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-amine
CID 53493829
1,5,9-trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 74998248
(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
(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 10707967
(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,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-ol
CID 11358077
(1S,4S,5R,8S,9R,10S,13R)-10-bromo-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 143554162
(1S,4S,5S,8S,9S,10S,12S,13S)-10-bromo-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 87314286
(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,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

Frequently Asked Questions

What is the IUPAC name of (1S,5R,8S,9S,12S,13S)-1,5,9-trimethyl-14,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The IUPAC name of (1S,5R,8S,9S,12S,13S)-1,5,9-trimethyl-14,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecane (CID 126550629) is (1S,5R,8S,9S,12S,13S)-1,5,9-trimethyl-14,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecane.
What is the SMILES notation for (1S,5R,8S,9S,12S,13S)-1,5,9-trimethyl-14,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The canonical SMILES for (1S,5R,8S,9S,12S,13S)-1,5,9-trimethyl-14,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecane is C[C@@H]1CC[C@H]2[C@@H](C)CC[C@@H]3O[C@]4(C)CCC1[C@]32OO4.
What is the InChIKey of (1S,5R,8S,9S,12S,13S)-1,5,9-trimethyl-14,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The InChIKey is POSDGQXISQVZLS-RCNGLSTGSA-N. The full InChI is InChI=1S/C16H26O3/c1-10-4-6-12-11(2)5-7-14-16(12)13(10)8-9-15(3,17-14)18-19-16/h10-14H,4-9H2,1-3H3/t10-,11+,12+,13?,14+,15+,16+/m1/s1.
What are the key properties of (1S,5R,8S,9S,12S,13S)-1,5,9-trimethyl-14,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecane?
(1S,5R,8S,9S,12S,13S)-1,5,9-trimethyl-14,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecane has a molecular weight of 266.38 g/mol, XLogP of 3.67, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,8S,9S,12S,13S)-1,5,9-trimethyl-14,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecane is sourced from PubChem (CID 126550629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).