(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

C17H28O4 — CID 131700154

IUPAC(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
SMILESCCO[C@H]1O[C@H]2O[C@]3(C)CC[C@@H]4[C@@H](C)CCC([C@H]1C)C24O3
InChIInChI=1S/C17H28O4/c1-5-18-14-11(3)13-7-6-10(2)12-8-9-16(4)20-15(19-14)17(12,13)21-16/h10-15H,5-9H2,1-4H3/t10-,11+,12+,13?,14-,15-,16-,17?/m0/s1
InChIKeyQNIBYSJOIWYARP-PFIFSXDMSA-N
MW296.41 g/mol
LogP3.30
Rot. Bonds2

About (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

(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 (PubChem CID 131700154) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID131700154
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name(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
SMILESCCO[C@H]1O[C@H]2O[C@]3(C)CC[C@@H]4[C@@H](C)CCC([C@H]1C)C24O3
InChIInChI=1S/C17H28O4/c1-5-18-14-11(3)13-7-6-10(2)12-8-9-16(4)20-15(19-14)17(12,13)21-16/h10-15H,5-9H2,1-4H3/t10-,11+,12+,13?,14-,15-,16-,17?/m0/s1
InChIKeyQNIBYSJOIWYARP-PFIFSXDMSA-N
XLogP3.30
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

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
(1R,4R,5R,8S,9R,10S,12S,13R)-10-ethoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 163004724
(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
(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-[(Z)-4-[[(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-yl]oxy]but-2-enoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 46227494
(4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-10-[(E)-4-[[(4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]but-2-enoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 5473270
(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
(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
2-[[(1R,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanol
CID 123201928
(1S,5R,9R)-10-(2-bromoethoxy)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 166876566
10-methoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 500199
(5R,9R,10S,12R,13R)-1,5,9-trimethyl-10-prop-2-ynoxy-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 140718358
1-[[(1R,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-3-[[(1S,4R,5S,8R,9S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propan-2-ol
CID 171345150

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCO[C@H]1O[C@H]2O[C@]3(C)CC[C@@H]4[C@@H](C)CCC([C@H]1C)C24O3.
What is the InChIKey of (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?
The InChIKey is QNIBYSJOIWYARP-PFIFSXDMSA-N. The full InChI is InChI=1S/C17H28O4/c1-5-18-14-11(3)13-7-6-10(2)12-8-9-16(4)20-15(19-14)17(12,13)21-16/h10-15H,5-9H2,1-4H3/t10-,11+,12+,13?,14-,15-,16-,17?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 296.41 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 131700154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).