(1R,4S,5R)-5-[(Z)-pent-2-enyl]-6-[(E)-prop-1-enyl]-2,3-dioxabicyclo[2.2.1]heptane

C13H20O2 — CID 142858534

IUPAC(1R,4S,5R)-5-[(Z)-pent-2-enyl]-6-[(E)-prop-1-enyl]-2,3-dioxabicyclo[2.2.1]heptane
SMILESC/C=C/C1[C@@H](C/C=C\CC)[C@@H]2C[C@H]1OO2
InChIInChI=1S/C13H20O2/c1-3-5-6-8-11-10(7-4-2)12-9-13(11)15-14-12/h4-7,10-13H,3,8-9H2,1-2H3/b6-5-,7-4+/t10?,11-,12-,13+/m1/s1
InChIKeyXTWJCQFUMIGBAY-FMUPIWMKSA-N
MW208.30 g/mol
LogP3.25
Rot. Bonds4

About (1R,4S,5R)-5-[(Z)-pent-2-enyl]-6-[(E)-prop-1-enyl]-2,3-dioxabicyclo[2.2.1]heptane

(1R,4S,5R)-5-[(Z)-pent-2-enyl]-6-[(E)-prop-1-enyl]-2,3-dioxabicyclo[2.2.1]heptane (PubChem CID 142858534) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (1R,4S,5R)-5-[(Z)-pent-2-enyl]-6-[(E)-prop-1-enyl]-2,3-dioxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,4S,5R)-5-[(Z)-pent-2-enyl]-6-[(E)-prop-1-enyl]-2,3-dioxabicyclo[2.2.1]heptane
PubChem CID142858534
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(1R,4S,5R)-5-[(Z)-pent-2-enyl]-6-[(E)-prop-1-enyl]-2,3-dioxabicyclo[2.2.1]heptane
SMILESC/C=C/C1[C@@H](C/C=C\CC)[C@@H]2C[C@H]1OO2
InChIInChI=1S/C13H20O2/c1-3-5-6-8-11-10(7-4-2)12-9-13(11)15-14-12/h4-7,10-13H,3,8-9H2,1-2H3/b6-5-,7-4+/t10?,11-,12-,13+/m1/s1
InChIKeyXTWJCQFUMIGBAY-FMUPIWMKSA-N
XLogP3.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R)-5-[(Z)-pent-2-enyl]-6-[(E)-prop-1-enyl]-2,3-dioxabicyclo[2.2.1]heptane?
The IUPAC name of (1R,4S,5R)-5-[(Z)-pent-2-enyl]-6-[(E)-prop-1-enyl]-2,3-dioxabicyclo[2.2.1]heptane (CID 142858534) is (1R,4S,5R)-5-[(Z)-pent-2-enyl]-6-[(E)-prop-1-enyl]-2,3-dioxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,4S,5R)-5-[(Z)-pent-2-enyl]-6-[(E)-prop-1-enyl]-2,3-dioxabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,4S,5R)-5-[(Z)-pent-2-enyl]-6-[(E)-prop-1-enyl]-2,3-dioxabicyclo[2.2.1]heptane is C/C=C/C1[C@@H](C/C=C\CC)[C@@H]2C[C@H]1OO2.
What is the InChIKey of (1R,4S,5R)-5-[(Z)-pent-2-enyl]-6-[(E)-prop-1-enyl]-2,3-dioxabicyclo[2.2.1]heptane?
The InChIKey is XTWJCQFUMIGBAY-FMUPIWMKSA-N. The full InChI is InChI=1S/C13H20O2/c1-3-5-6-8-11-10(7-4-2)12-9-13(11)15-14-12/h4-7,10-13H,3,8-9H2,1-2H3/b6-5-,7-4+/t10?,11-,12-,13+/m1/s1.
What are the key properties of (1R,4S,5R)-5-[(Z)-pent-2-enyl]-6-[(E)-prop-1-enyl]-2,3-dioxabicyclo[2.2.1]heptane?
(1R,4S,5R)-5-[(Z)-pent-2-enyl]-6-[(E)-prop-1-enyl]-2,3-dioxabicyclo[2.2.1]heptane has a molecular weight of 208.30 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R)-5-[(Z)-pent-2-enyl]-6-[(E)-prop-1-enyl]-2,3-dioxabicyclo[2.2.1]heptane is sourced from PubChem (CID 142858534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).