(1R,2R,4S)-2-(3-methylpent-4-enyl)-7-oxabicyclo[2.2.1]heptane

C12H20O — CID 129262391

IUPAC(1R,2R,4S)-2-(3-methylpent-4-enyl)-7-oxabicyclo[2.2.1]heptane
SMILESC=CC(C)CC[C@@H]1C[C@@H]2CC[C@H]1O2
InChIInChI=1S/C12H20O/c1-3-9(2)4-5-10-8-11-6-7-12(10)13-11/h3,9-12H,1,4-8H2,2H3/t9?,10-,11+,12-/m1/s1
InChIKeySRNMLXSLRSPLNL-FGNRJIRKSA-N
MW180.29 g/mol
LogP3.16
Rot. Bonds4

About (1R,2R,4S)-2-(3-methylpent-4-enyl)-7-oxabicyclo[2.2.1]heptane

(1R,2R,4S)-2-(3-methylpent-4-enyl)-7-oxabicyclo[2.2.1]heptane (PubChem CID 129262391) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is (1R,2R,4S)-2-(3-methylpent-4-enyl)-7-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,2R,4S)-2-(3-methylpent-4-enyl)-7-oxabicyclo[2.2.1]heptane
PubChem CID129262391
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name(1R,2R,4S)-2-(3-methylpent-4-enyl)-7-oxabicyclo[2.2.1]heptane
SMILESC=CC(C)CC[C@@H]1C[C@@H]2CC[C@H]1O2
InChIInChI=1S/C12H20O/c1-3-9(2)4-5-10-8-11-6-7-12(10)13-11/h3,9-12H,1,4-8H2,2H3/t9?,10-,11+,12-/m1/s1
InChIKeySRNMLXSLRSPLNL-FGNRJIRKSA-N
XLogP3.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
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 (1R,2R,4S)-2-(3-methylpent-4-enyl)-7-oxabicyclo[2.2.1]heptane?
The IUPAC name of (1R,2R,4S)-2-(3-methylpent-4-enyl)-7-oxabicyclo[2.2.1]heptane (CID 129262391) is (1R,2R,4S)-2-(3-methylpent-4-enyl)-7-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,2R,4S)-2-(3-methylpent-4-enyl)-7-oxabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,2R,4S)-2-(3-methylpent-4-enyl)-7-oxabicyclo[2.2.1]heptane is C=CC(C)CC[C@@H]1C[C@@H]2CC[C@H]1O2.
What is the InChIKey of (1R,2R,4S)-2-(3-methylpent-4-enyl)-7-oxabicyclo[2.2.1]heptane?
The InChIKey is SRNMLXSLRSPLNL-FGNRJIRKSA-N. The full InChI is InChI=1S/C12H20O/c1-3-9(2)4-5-10-8-11-6-7-12(10)13-11/h3,9-12H,1,4-8H2,2H3/t9?,10-,11+,12-/m1/s1.
What are the key properties of (1R,2R,4S)-2-(3-methylpent-4-enyl)-7-oxabicyclo[2.2.1]heptane?
(1R,2R,4S)-2-(3-methylpent-4-enyl)-7-oxabicyclo[2.2.1]heptane has a molecular weight of 180.29 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2-(3-methylpent-4-enyl)-7-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 129262391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).