(1S,3R,5R,7S)-8-hexyl-1,3,5,7-tetramethyl-2,4,6-trioxa-8-phosphatricyclo[3.3.1.13,7]decane

C16H29O3P — CID 102407853

IUPAC(1S,3R,5R,7S)-8-hexyl-1,3,5,7-tetramethyl-2,4,6-trioxa-8-phosphatricyclo[3.3.1.13,7]decane
SMILESCCCCCCP1[C@@]2(C)C[C@]3(C)O[C@@](C)(C[C@@]1(C)O3)O2
InChIInChI=1S/C16H29O3P/c1-6-7-8-9-10-20-15(4)11-13(2)17-14(3,19-15)12-16(20,5)18-13/h6-12H2,1-5H3/t13-,14-,15+,16+/m1/s1
InChIKeyRAFALZKWHQJCAT-WCVJEAGWSA-N
MW300.38 g/mol
LogP4.78
Rot. Bonds5

About (1S,3R,5R,7S)-8-hexyl-1,3,5,7-tetramethyl-2,4,6-trioxa-8-phosphatricyclo[3.3.1.13,7]decane

(1S,3R,5R,7S)-8-hexyl-1,3,5,7-tetramethyl-2,4,6-trioxa-8-phosphatricyclo[3.3.1.13,7]decane (PubChem CID 102407853) has the molecular formula C16H29O3P and a molecular weight of 300.38 g/mol. Its IUPAC name is (1S,3R,5R,7S)-8-hexyl-1,3,5,7-tetramethyl-2,4,6-trioxa-8-phosphatricyclo[3.3.1.13,7]decane.

Molecular Properties

Compound Name(1S,3R,5R,7S)-8-hexyl-1,3,5,7-tetramethyl-2,4,6-trioxa-8-phosphatricyclo[3.3.1.13,7]decane
PubChem CID102407853
Molecular FormulaC16H29O3P
Molecular Weight300.38 g/mol
Exact Mass300.19
IUPAC Name(1S,3R,5R,7S)-8-hexyl-1,3,5,7-tetramethyl-2,4,6-trioxa-8-phosphatricyclo[3.3.1.13,7]decane
SMILESCCCCCCP1[C@@]2(C)C[C@]3(C)O[C@@](C)(C[C@@]1(C)O3)O2
InChIInChI=1S/C16H29O3P/c1-6-7-8-9-10-20-15(4)11-13(2)17-14(3,19-15)12-16(20,5)18-13/h6-12H2,1-5H3/t13-,14-,15+,16+/m1/s1
InChIKeyRAFALZKWHQJCAT-WCVJEAGWSA-N
XLogP4.78
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1,3,5,7-tetramethyl-8-tetradecyl-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl)phosphane
CID 174947104
8-bromo-1,3,5,7-tetramethyl-2,4,6-trioxa-8-phosphatricyclo[3.3.1.13,7]decane
CID 58084288
tetrakis(nonane);bis(pentane)
CID 158390230
heptane;hexane;octane;pentane
CID 159214735
octane;pentane
CID 19101448
1,4-dioxane;tetradecane
CID 159034856
iodomethane;octadecane
CID 174964097
ethane;heptane;pentane
CID 142269041
4-octyl-1,4-oxaphosphinane
CID 23280174
(1,2,3,4,5,6,7,8,9,10,11,12-13C12)dodecane
CID 71309250
dodecane;pentadecane
CID 162065772
hexadecane;pentadecane
CID 159687875

Frequently Asked Questions

What is the IUPAC name of (1S,3R,5R,7S)-8-hexyl-1,3,5,7-tetramethyl-2,4,6-trioxa-8-phosphatricyclo[3.3.1.13,7]decane?
The IUPAC name of (1S,3R,5R,7S)-8-hexyl-1,3,5,7-tetramethyl-2,4,6-trioxa-8-phosphatricyclo[3.3.1.13,7]decane (CID 102407853) is (1S,3R,5R,7S)-8-hexyl-1,3,5,7-tetramethyl-2,4,6-trioxa-8-phosphatricyclo[3.3.1.13,7]decane.
What is the SMILES notation for (1S,3R,5R,7S)-8-hexyl-1,3,5,7-tetramethyl-2,4,6-trioxa-8-phosphatricyclo[3.3.1.13,7]decane?
The canonical SMILES for (1S,3R,5R,7S)-8-hexyl-1,3,5,7-tetramethyl-2,4,6-trioxa-8-phosphatricyclo[3.3.1.13,7]decane is CCCCCCP1[C@@]2(C)C[C@]3(C)O[C@@](C)(C[C@@]1(C)O3)O2.
What is the InChIKey of (1S,3R,5R,7S)-8-hexyl-1,3,5,7-tetramethyl-2,4,6-trioxa-8-phosphatricyclo[3.3.1.13,7]decane?
The InChIKey is RAFALZKWHQJCAT-WCVJEAGWSA-N. The full InChI is InChI=1S/C16H29O3P/c1-6-7-8-9-10-20-15(4)11-13(2)17-14(3,19-15)12-16(20,5)18-13/h6-12H2,1-5H3/t13-,14-,15+,16+/m1/s1.
What are the key properties of (1S,3R,5R,7S)-8-hexyl-1,3,5,7-tetramethyl-2,4,6-trioxa-8-phosphatricyclo[3.3.1.13,7]decane?
(1S,3R,5R,7S)-8-hexyl-1,3,5,7-tetramethyl-2,4,6-trioxa-8-phosphatricyclo[3.3.1.13,7]decane has a molecular weight of 300.38 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5R,7S)-8-hexyl-1,3,5,7-tetramethyl-2,4,6-trioxa-8-phosphatricyclo[3.3.1.13,7]decane is sourced from PubChem (CID 102407853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).