(1R,2S,5R)-4-butyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-ol

C10H16O3 — CID 11679934

IUPAC(1R,2S,5R)-4-butyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-ol
SMILESCCCCC1=C[C@H](O)[C@H]2CO[C@@H]1O2
InChIInChI=1S/C10H16O3/c1-2-3-4-7-5-8(11)9-6-12-10(7)13-9/h5,8-11H,2-4,6H2,1H3/t8-,9+,10+/m0/s1
InChIKeyCWVJGZCZJAYNQD-IVZWLZJFSA-N
MW184.23 g/mol
LogP1.22
Rot. Bonds3

About (1R,2S,5R)-4-butyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-ol

(1R,2S,5R)-4-butyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-ol (PubChem CID 11679934) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (1R,2S,5R)-4-butyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-ol.

Molecular Properties

Compound Name(1R,2S,5R)-4-butyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-ol
PubChem CID11679934
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(1R,2S,5R)-4-butyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-ol
SMILESCCCCC1=C[C@H](O)[C@H]2CO[C@@H]1O2
InChIInChI=1S/C10H16O3/c1-2-3-4-7-5-8(11)9-6-12-10(7)13-9/h5,8-11H,2-4,6H2,1H3/t8-,9+,10+/m0/s1
InChIKeyCWVJGZCZJAYNQD-IVZWLZJFSA-N
XLogP1.22
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-4-butyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-ol?
The IUPAC name of (1R,2S,5R)-4-butyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-ol (CID 11679934) is (1R,2S,5R)-4-butyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-ol.
What is the SMILES notation for (1R,2S,5R)-4-butyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-ol?
The canonical SMILES for (1R,2S,5R)-4-butyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-ol is CCCCC1=C[C@H](O)[C@H]2CO[C@@H]1O2.
What is the InChIKey of (1R,2S,5R)-4-butyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-ol?
The InChIKey is CWVJGZCZJAYNQD-IVZWLZJFSA-N. The full InChI is InChI=1S/C10H16O3/c1-2-3-4-7-5-8(11)9-6-12-10(7)13-9/h5,8-11H,2-4,6H2,1H3/t8-,9+,10+/m0/s1.
What are the key properties of (1R,2S,5R)-4-butyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-ol?
(1R,2S,5R)-4-butyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-ol has a molecular weight of 184.23 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-4-butyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-ol is sourced from PubChem (CID 11679934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).