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

C10H16O4 — CID 101452273

IUPAC(1S,4R,5R)-1-ethyl-4-prop-1-en-2-yl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane
SMILESC=C(C)[C@H]1OO[C@@]2(CC)OCC[C@H]1O2
InChIInChI=1S/C10H16O4/c1-4-10-11-6-5-8(12-10)9(7(2)3)13-14-10/h8-9H,2,4-6H2,1,3H3/t8-,9-,10+/m1/s1
InChIKeyODXZAVLABPRHTI-BBBLOLIVSA-N
MW200.23 g/mol
LogP1.76
Rot. Bonds2

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

(1S,4R,5R)-1-ethyl-4-prop-1-en-2-yl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane (PubChem CID 101452273) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is (1S,4R,5R)-1-ethyl-4-prop-1-en-2-yl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name(1S,4R,5R)-1-ethyl-4-prop-1-en-2-yl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane
PubChem CID101452273
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name(1S,4R,5R)-1-ethyl-4-prop-1-en-2-yl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane
SMILESC=C(C)[C@H]1OO[C@@]2(CC)OCC[C@H]1O2
InChIInChI=1S/C10H16O4/c1-4-10-11-6-5-8(12-10)9(7(2)3)13-14-10/h8-9H,2,4-6H2,1,3H3/t8-,9-,10+/m1/s1
InChIKeyODXZAVLABPRHTI-BBBLOLIVSA-N
XLogP1.76
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.76
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

(4S)-4-methyl-3-prop-1-en-2-yl-1,2,5-trioxaspiro[5.5]undecane
CID 44391140
(3R,4R)-4-methyl-3-prop-1-en-2-yl-1,2,5-trioxaspiro[5.5]undecane
CID 101224203
(1R,4R,5R)-1-ethyl-4-prop-1-en-2-yl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane
CID 24749799
(1R,4R,5R)-1,6,6-trimethyl-4-prop-1-en-2-yl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane
CID 24749801
(1R,4R,5R)-6,6-dimethyl-4-prop-1-en-2-yl-1-propyl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane
CID 24749802
(1R,4R,5R)-1-methyl-4-prop-1-en-2-yl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane
CID 24749907
(1R,4R,5R)-4-prop-1-en-2-yl-1-propyl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane
CID 24749908
(3S,4S)-4-ethyl-3-prop-1-en-2-yl-1,2,5-trioxaspiro[5.5]undecane
CID 44473748
(3R,4R)-4-ethyl-3-prop-1-en-2-yl-1,2,5-trioxaspiro[5.5]undecane
CID 44475941
(1S,4R,5R)-1,6,6-trimethyl-4-prop-1-en-2-yl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane
CID 101452270
(1S,4R,5R)-6,6-dimethyl-4-prop-1-en-2-yl-1-propyl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane
CID 101452271
(1S,4R,5R)-1-methyl-4-prop-1-en-2-yl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane
CID 101452272

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R)-1-ethyl-4-prop-1-en-2-yl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane?
The IUPAC name of (1S,4R,5R)-1-ethyl-4-prop-1-en-2-yl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane (CID 101452273) is (1S,4R,5R)-1-ethyl-4-prop-1-en-2-yl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane.
What is the SMILES notation for (1S,4R,5R)-1-ethyl-4-prop-1-en-2-yl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane?
The canonical SMILES for (1S,4R,5R)-1-ethyl-4-prop-1-en-2-yl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane is C=C(C)[C@H]1OO[C@@]2(CC)OCC[C@H]1O2.
What is the InChIKey of (1S,4R,5R)-1-ethyl-4-prop-1-en-2-yl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane?
The InChIKey is ODXZAVLABPRHTI-BBBLOLIVSA-N. The full InChI is InChI=1S/C10H16O4/c1-4-10-11-6-5-8(12-10)9(7(2)3)13-14-10/h8-9H,2,4-6H2,1,3H3/t8-,9-,10+/m1/s1.
What are the key properties of (1S,4R,5R)-1-ethyl-4-prop-1-en-2-yl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane?
(1S,4R,5R)-1-ethyl-4-prop-1-en-2-yl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane has a molecular weight of 200.23 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R)-1-ethyl-4-prop-1-en-2-yl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane is sourced from PubChem (CID 101452273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).