(1S,2R,6S)-2-heptyl-1-hexyl-3,4,7-trioxabicyclo[4.1.0]heptane

C17H32O3 — CID 16727790

IUPAC(1S,2R,6S)-2-heptyl-1-hexyl-3,4,7-trioxabicyclo[4.1.0]heptane
SMILESCCCCCCC[C@H]1OOC[C@@H]2O[C@@]21CCCCCC
InChIInChI=1S/C17H32O3/c1-3-5-7-9-10-12-15-17(13-11-8-6-4-2)16(19-17)14-18-20-15/h15-16H,3-14H2,1-2H3/t15-,16+,17-/m1/s1
InChIKeyBSMYIKWSFYVOFD-IXDOHACOSA-N
MW284.44 g/mol
LogP4.79
Rot. Bonds11

About (1S,2R,6S)-2-heptyl-1-hexyl-3,4,7-trioxabicyclo[4.1.0]heptane

(1S,2R,6S)-2-heptyl-1-hexyl-3,4,7-trioxabicyclo[4.1.0]heptane (PubChem CID 16727790) has the molecular formula C17H32O3 and a molecular weight of 284.44 g/mol. Its IUPAC name is (1S,2R,6S)-2-heptyl-1-hexyl-3,4,7-trioxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1S,2R,6S)-2-heptyl-1-hexyl-3,4,7-trioxabicyclo[4.1.0]heptane
PubChem CID16727790
Molecular FormulaC17H32O3
Molecular Weight284.44 g/mol
Exact Mass284.24
IUPAC Name(1S,2R,6S)-2-heptyl-1-hexyl-3,4,7-trioxabicyclo[4.1.0]heptane
SMILESCCCCCCC[C@H]1OOC[C@@H]2O[C@@]21CCCCCC
InChIInChI=1S/C17H32O3/c1-3-5-7-9-10-12-15-17(13-11-8-6-4-2)16(19-17)14-18-20-15/h15-16H,3-14H2,1-2H3/t15-,16+,17-/m1/s1
InChIKeyBSMYIKWSFYVOFD-IXDOHACOSA-N
XLogP4.79
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2,5-dioctyl-1,4-dioxaspiro[2.2]pentane
CID 22957637
3-hexadecyloxirane-2,2-diol
CID 18949694
3-heptyl-2-methyloxiran-2-amine
CID 74220849
(3-hexyl-2-methyloxiran-2-yl)methanol
CID 86024137
2-butyl-3-pentadecyloxirane-2-carboxylic acid
CID 22078452
2-pentyl-1,4-dioxaspiro[2.2]pentane
CID 56981326
(4S,6R)-2,2-dimethyl-4-nonadecyl-6-pentyl-1,3-dioxane
CID 15882396
1-hexyl-3,5,7,9,11,13,15-heptapentyl-2,4,6,8,10,12,14,16,17,18,19-undecaoxatetracyclo[9.5.1.13,9.15,15]nonadecane
CID 59236976
phosphane;1,1,2-trihexyl-6-octylcyclohexane
CID 118159998
2,2-dimethyl-4,5-dioctyl-1,3-dioxolane
CID 18920475
(2S)-2-pentadecyloxirane
CID 10706151
2-hexatetracontyloxirane
CID 102093756

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S)-2-heptyl-1-hexyl-3,4,7-trioxabicyclo[4.1.0]heptane?
The IUPAC name of (1S,2R,6S)-2-heptyl-1-hexyl-3,4,7-trioxabicyclo[4.1.0]heptane (CID 16727790) is (1S,2R,6S)-2-heptyl-1-hexyl-3,4,7-trioxabicyclo[4.1.0]heptane.
What is the SMILES notation for (1S,2R,6S)-2-heptyl-1-hexyl-3,4,7-trioxabicyclo[4.1.0]heptane?
The canonical SMILES for (1S,2R,6S)-2-heptyl-1-hexyl-3,4,7-trioxabicyclo[4.1.0]heptane is CCCCCCC[C@H]1OOC[C@@H]2O[C@@]21CCCCCC.
What is the InChIKey of (1S,2R,6S)-2-heptyl-1-hexyl-3,4,7-trioxabicyclo[4.1.0]heptane?
The InChIKey is BSMYIKWSFYVOFD-IXDOHACOSA-N. The full InChI is InChI=1S/C17H32O3/c1-3-5-7-9-10-12-15-17(13-11-8-6-4-2)16(19-17)14-18-20-15/h15-16H,3-14H2,1-2H3/t15-,16+,17-/m1/s1.
What are the key properties of (1S,2R,6S)-2-heptyl-1-hexyl-3,4,7-trioxabicyclo[4.1.0]heptane?
(1S,2R,6S)-2-heptyl-1-hexyl-3,4,7-trioxabicyclo[4.1.0]heptane has a molecular weight of 284.44 g/mol, XLogP of 4.79, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S)-2-heptyl-1-hexyl-3,4,7-trioxabicyclo[4.1.0]heptane is sourced from PubChem (CID 16727790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).