(1R,5S,7R)-2,8,8-trimethyl-7-[(E)-prop-1-enyl]-6-oxabicyclo[3.2.1]oct-2-ene

C13H20O — CID 162895218

IUPAC(1R,5S,7R)-2,8,8-trimethyl-7-[(E)-prop-1-enyl]-6-oxabicyclo[3.2.1]oct-2-ene
SMILESC/C=C/[C@H]1O[C@H]2CC=C(C)[C@@H]1C2(C)C
InChIInChI=1S/C13H20O/c1-5-6-10-12-9(2)7-8-11(14-10)13(12,3)4/h5-7,10-12H,8H2,1-4H3/b6-5+/t10-,11+,12+/m1/s1
InChIKeyDUQZZCOYQGZPEG-JXSGWAFGSA-N
MW192.30 g/mol
LogP3.32
Rot. Bonds1

About (1R,5S,7R)-2,8,8-trimethyl-7-[(E)-prop-1-enyl]-6-oxabicyclo[3.2.1]oct-2-ene

(1R,5S,7R)-2,8,8-trimethyl-7-[(E)-prop-1-enyl]-6-oxabicyclo[3.2.1]oct-2-ene (PubChem CID 162895218) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is (1R,5S,7R)-2,8,8-trimethyl-7-[(E)-prop-1-enyl]-6-oxabicyclo[3.2.1]oct-2-ene.

Molecular Properties

Compound Name(1R,5S,7R)-2,8,8-trimethyl-7-[(E)-prop-1-enyl]-6-oxabicyclo[3.2.1]oct-2-ene
PubChem CID162895218
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name(1R,5S,7R)-2,8,8-trimethyl-7-[(E)-prop-1-enyl]-6-oxabicyclo[3.2.1]oct-2-ene
SMILESC/C=C/[C@H]1O[C@H]2CC=C(C)[C@@H]1C2(C)C
InChIInChI=1S/C13H20O/c1-5-6-10-12-9(2)7-8-11(14-10)13(12,3)4/h5-7,10-12H,8H2,1-4H3/b6-5+/t10-,11+,12+/m1/s1
InChIKeyDUQZZCOYQGZPEG-JXSGWAFGSA-N
XLogP3.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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,5S,7R)-2,8,8-trimethyl-7-[(E)-prop-1-enyl]-6-oxabicyclo[3.2.1]oct-2-ene?
The IUPAC name of (1R,5S,7R)-2,8,8-trimethyl-7-[(E)-prop-1-enyl]-6-oxabicyclo[3.2.1]oct-2-ene (CID 162895218) is (1R,5S,7R)-2,8,8-trimethyl-7-[(E)-prop-1-enyl]-6-oxabicyclo[3.2.1]oct-2-ene.
What is the SMILES notation for (1R,5S,7R)-2,8,8-trimethyl-7-[(E)-prop-1-enyl]-6-oxabicyclo[3.2.1]oct-2-ene?
The canonical SMILES for (1R,5S,7R)-2,8,8-trimethyl-7-[(E)-prop-1-enyl]-6-oxabicyclo[3.2.1]oct-2-ene is C/C=C/[C@H]1O[C@H]2CC=C(C)[C@@H]1C2(C)C.
What is the InChIKey of (1R,5S,7R)-2,8,8-trimethyl-7-[(E)-prop-1-enyl]-6-oxabicyclo[3.2.1]oct-2-ene?
The InChIKey is DUQZZCOYQGZPEG-JXSGWAFGSA-N. The full InChI is InChI=1S/C13H20O/c1-5-6-10-12-9(2)7-8-11(14-10)13(12,3)4/h5-7,10-12H,8H2,1-4H3/b6-5+/t10-,11+,12+/m1/s1.
What are the key properties of (1R,5S,7R)-2,8,8-trimethyl-7-[(E)-prop-1-enyl]-6-oxabicyclo[3.2.1]oct-2-ene?
(1R,5S,7R)-2,8,8-trimethyl-7-[(E)-prop-1-enyl]-6-oxabicyclo[3.2.1]oct-2-ene has a molecular weight of 192.30 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,7R)-2,8,8-trimethyl-7-[(E)-prop-1-enyl]-6-oxabicyclo[3.2.1]oct-2-ene is sourced from PubChem (CID 162895218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).