(1S,4R,5R)-4-prop-1-en-2-yl-1-propyl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane

C11H18O4 — CID 101452274

IUPAC(1S,4R,5R)-4-prop-1-en-2-yl-1-propyl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane
SMILESC=C(C)[C@H]1OO[C@@]2(CCC)OCC[C@H]1O2
InChIInChI=1S/C11H18O4/c1-4-6-11-12-7-5-9(13-11)10(8(2)3)14-15-11/h9-10H,2,4-7H2,1,3H3/t9-,10-,11+/m1/s1
InChIKeyMBCNDYBOQNCJEQ-MXWKQRLJSA-N
MW214.26 g/mol
LogP2.15
Rot. Bonds3

About (1S,4R,5R)-4-prop-1-en-2-yl-1-propyl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane

(1S,4R,5R)-4-prop-1-en-2-yl-1-propyl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane (PubChem CID 101452274) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is (1S,4R,5R)-4-prop-1-en-2-yl-1-propyl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name(1S,4R,5R)-4-prop-1-en-2-yl-1-propyl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane
PubChem CID101452274
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name(1S,4R,5R)-4-prop-1-en-2-yl-1-propyl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane
SMILESC=C(C)[C@H]1OO[C@@]2(CCC)OCC[C@H]1O2
InChIInChI=1S/C11H18O4/c1-4-6-11-12-7-5-9(13-11)10(8(2)3)14-15-11/h9-10H,2,4-7H2,1,3H3/t9-,10-,11+/m1/s1
InChIKeyMBCNDYBOQNCJEQ-MXWKQRLJSA-N
XLogP2.15
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,4R,5R)-1,6,6-trimethyl-4-prop-1-en-2-yl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane
CID 24749801
5-methyl-6-prop-1-en-2-ylspiro[1,2,4-trioxane-3,2'-adamantane]
CID 75009615
[(2S,3R)-2-prop-1-en-2-yloxolan-3-yl]methanamine
CID 99963912
2,2,4-tripentyl-1,3-dioxane
CID 70185089
(1R,4R)-4-prop-1-en-2-yl-6-oxabicyclo[3.1.1]heptan-1-amine
CID 146204588
4-prop-1-en-2-yl-4-propylcyclohexan-1-amine
CID 123228921
(2S,3S)-2-heptyl-3-prop-1-en-2-yloxane
CID 101459503
(6-ethenyl-6-propyloxan-3-yl)methanol
CID 144500271
2-[(2-butyl-2-adamantyl)oxy]-3-prop-1-en-2-yloxirane
CID 161448824
2,2-diethyloxolan-3-ol
CID 130122256
[(2S,3S)-3-methyl-3-propyloxiran-2-yl]methanol
CID 130892033
2-prop-1-en-2-yloxolane-3-carboxylic acid
CID 86775378

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R)-4-prop-1-en-2-yl-1-propyl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane?
The IUPAC name of (1S,4R,5R)-4-prop-1-en-2-yl-1-propyl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane (CID 101452274) is (1S,4R,5R)-4-prop-1-en-2-yl-1-propyl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane.
What is the SMILES notation for (1S,4R,5R)-4-prop-1-en-2-yl-1-propyl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane?
The canonical SMILES for (1S,4R,5R)-4-prop-1-en-2-yl-1-propyl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane is C=C(C)[C@H]1OO[C@@]2(CCC)OCC[C@H]1O2.
What is the InChIKey of (1S,4R,5R)-4-prop-1-en-2-yl-1-propyl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane?
The InChIKey is MBCNDYBOQNCJEQ-MXWKQRLJSA-N. The full InChI is InChI=1S/C11H18O4/c1-4-6-11-12-7-5-9(13-11)10(8(2)3)14-15-11/h9-10H,2,4-7H2,1,3H3/t9-,10-,11+/m1/s1.
What are the key properties of (1S,4R,5R)-4-prop-1-en-2-yl-1-propyl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane?
(1S,4R,5R)-4-prop-1-en-2-yl-1-propyl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane has a molecular weight of 214.26 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R)-4-prop-1-en-2-yl-1-propyl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane is sourced from PubChem (CID 101452274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).