(1S,2S,5S,7S)-7-(iodomethyl)-2-prop-2-enoxy-8-oxabicyclo[3.2.1]octane

C11H17IO2 — CID 101100610

IUPAC(1S,2S,5S,7S)-7-(iodomethyl)-2-prop-2-enoxy-8-oxabicyclo[3.2.1]octane
SMILESC=CCO[C@H]1CC[C@H]2C[C@H](CI)[C@@H]1O2
InChIInChI=1S/C11H17IO2/c1-2-5-13-10-4-3-9-6-8(7-12)11(10)14-9/h2,8-11H,1,3-7H2/t8-,9+,10+,11+/m1/s1
InChIKeyXBKXUEZAVKKPBB-RCWTZXSCSA-N
MW308.16 g/mol
LogP2.56
Rot. Bonds4

About (1S,2S,5S,7S)-7-(iodomethyl)-2-prop-2-enoxy-8-oxabicyclo[3.2.1]octane

(1S,2S,5S,7S)-7-(iodomethyl)-2-prop-2-enoxy-8-oxabicyclo[3.2.1]octane (PubChem CID 101100610) has the molecular formula C11H17IO2 and a molecular weight of 308.16 g/mol. Its IUPAC name is (1S,2S,5S,7S)-7-(iodomethyl)-2-prop-2-enoxy-8-oxabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,2S,5S,7S)-7-(iodomethyl)-2-prop-2-enoxy-8-oxabicyclo[3.2.1]octane
PubChem CID101100610
Molecular FormulaC11H17IO2
Molecular Weight308.16 g/mol
Exact Mass308.03
IUPAC Name(1S,2S,5S,7S)-7-(iodomethyl)-2-prop-2-enoxy-8-oxabicyclo[3.2.1]octane
SMILESC=CCO[C@H]1CC[C@H]2C[C@H](CI)[C@@H]1O2
InChIInChI=1S/C11H17IO2/c1-2-5-13-10-4-3-9-6-8(7-12)11(10)14-9/h2,8-11H,1,3-7H2/t8-,9+,10+,11+/m1/s1
InChIKeyXBKXUEZAVKKPBB-RCWTZXSCSA-N
XLogP2.56
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.16
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-prop-2-enoxy-6,8-dioxabicyclo[3.2.1]octane
CID 176657862
(3S,6R)-3,6-bis(prop-2-enoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 90211695
5-ethenyl-2-prop-2-enoxycyclohexan-1-ol
CID 118659582
6,8,9-tris(prop-2-enoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decane
CID 15237962
(1S,2S,4R)-2-prop-2-enoxybicyclo[2.2.1]heptane
CID 102261355
(1S,3S,4R,5R)-3-prop-2-enoxy-6,8-dioxabicyclo[3.2.1]octan-4-ol
CID 40522782
(2R,3S,4R,6R)-6-fluoro-3,4-bis(prop-2-enoxy)-2-(prop-2-enoxymethyl)oxane
CID 163409542
(1S,2S,3R,5R,7R,8R,10R)-10-prop-2-enoxy-4-oxatetracyclo[6.2.1.02,7.03,5]undecane
CID 124924565
trans-(1R,2R)-2-prop-2-enoxycyclopentan-1-ol
CID 11205806
(3S,3aR,6S,6aR)-6-prop-2-enoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 14307950
5-ethyl-1-methyl-2-prop-2-enoxycycloheptane
CID 163991932
(3S,3aR,6R,6aR)-6-(oxiran-2-ylmethoxy)-3-prop-2-enoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 72700333

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,7S)-7-(iodomethyl)-2-prop-2-enoxy-8-oxabicyclo[3.2.1]octane?
The IUPAC name of (1S,2S,5S,7S)-7-(iodomethyl)-2-prop-2-enoxy-8-oxabicyclo[3.2.1]octane (CID 101100610) is (1S,2S,5S,7S)-7-(iodomethyl)-2-prop-2-enoxy-8-oxabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,2S,5S,7S)-7-(iodomethyl)-2-prop-2-enoxy-8-oxabicyclo[3.2.1]octane?
The canonical SMILES for (1S,2S,5S,7S)-7-(iodomethyl)-2-prop-2-enoxy-8-oxabicyclo[3.2.1]octane is C=CCO[C@H]1CC[C@H]2C[C@H](CI)[C@@H]1O2.
What is the InChIKey of (1S,2S,5S,7S)-7-(iodomethyl)-2-prop-2-enoxy-8-oxabicyclo[3.2.1]octane?
The InChIKey is XBKXUEZAVKKPBB-RCWTZXSCSA-N. The full InChI is InChI=1S/C11H17IO2/c1-2-5-13-10-4-3-9-6-8(7-12)11(10)14-9/h2,8-11H,1,3-7H2/t8-,9+,10+,11+/m1/s1.
What are the key properties of (1S,2S,5S,7S)-7-(iodomethyl)-2-prop-2-enoxy-8-oxabicyclo[3.2.1]octane?
(1S,2S,5S,7S)-7-(iodomethyl)-2-prop-2-enoxy-8-oxabicyclo[3.2.1]octane has a molecular weight of 308.16 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,7S)-7-(iodomethyl)-2-prop-2-enoxy-8-oxabicyclo[3.2.1]octane is sourced from PubChem (CID 101100610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).