(1S,5R)-4,5-dimethyl-1-prop-2-enyl-6-oxabicyclo[3.2.1]octane

C12H20O — CID 90198389

IUPAC(1S,5R)-4,5-dimethyl-1-prop-2-enyl-6-oxabicyclo[3.2.1]octane
SMILESC=CC[C@@]12CCC(C)[C@@](C)(C1)OC2
InChIInChI=1S/C12H20O/c1-4-6-12-7-5-10(2)11(3,8-12)13-9-12/h4,10H,1,5-9H2,2-3H3/t10?,11-,12-/m1/s1
InChIKeyCOXOAVCJXMXLJE-PQDIPPBSSA-N
MW180.29 g/mol
LogP3.16
Rot. Bonds2

About (1S,5R)-4,5-dimethyl-1-prop-2-enyl-6-oxabicyclo[3.2.1]octane

(1S,5R)-4,5-dimethyl-1-prop-2-enyl-6-oxabicyclo[3.2.1]octane (PubChem CID 90198389) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is (1S,5R)-4,5-dimethyl-1-prop-2-enyl-6-oxabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5R)-4,5-dimethyl-1-prop-2-enyl-6-oxabicyclo[3.2.1]octane
PubChem CID90198389
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name(1S,5R)-4,5-dimethyl-1-prop-2-enyl-6-oxabicyclo[3.2.1]octane
SMILESC=CC[C@@]12CCC(C)[C@@](C)(C1)OC2
InChIInChI=1S/C12H20O/c1-4-6-12-7-5-10(2)11(3,8-12)13-9-12/h4,10H,1,5-9H2,2-3H3/t10?,11-,12-/m1/s1
InChIKeyCOXOAVCJXMXLJE-PQDIPPBSSA-N
XLogP3.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.16
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 (1S,5R)-4,5-dimethyl-1-prop-2-enyl-6-oxabicyclo[3.2.1]octane?
The IUPAC name of (1S,5R)-4,5-dimethyl-1-prop-2-enyl-6-oxabicyclo[3.2.1]octane (CID 90198389) is (1S,5R)-4,5-dimethyl-1-prop-2-enyl-6-oxabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5R)-4,5-dimethyl-1-prop-2-enyl-6-oxabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5R)-4,5-dimethyl-1-prop-2-enyl-6-oxabicyclo[3.2.1]octane is C=CC[C@@]12CCC(C)[C@@](C)(C1)OC2.
What is the InChIKey of (1S,5R)-4,5-dimethyl-1-prop-2-enyl-6-oxabicyclo[3.2.1]octane?
The InChIKey is COXOAVCJXMXLJE-PQDIPPBSSA-N. The full InChI is InChI=1S/C12H20O/c1-4-6-12-7-5-10(2)11(3,8-12)13-9-12/h4,10H,1,5-9H2,2-3H3/t10?,11-,12-/m1/s1.
What are the key properties of (1S,5R)-4,5-dimethyl-1-prop-2-enyl-6-oxabicyclo[3.2.1]octane?
(1S,5R)-4,5-dimethyl-1-prop-2-enyl-6-oxabicyclo[3.2.1]octane has a molecular weight of 180.29 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-4,5-dimethyl-1-prop-2-enyl-6-oxabicyclo[3.2.1]octane is sourced from PubChem (CID 90198389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).