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

C15H24O — CID 102406911

IUPAC(1S,2R,4R)-1,3,3-trimethyl-2-(3-methylidenepent-4-enyl)-7-oxabicyclo[2.2.1]heptane
SMILESC=CC(=C)CC[C@@H]1C(C)(C)[C@H]2CC[C@]1(C)O2
InChIInChI=1S/C15H24O/c1-6-11(2)7-8-12-14(3,4)13-9-10-15(12,5)16-13/h6,12-13H,1-2,7-10H2,3-5H3/t12-,13-,15+/m1/s1
InChIKeyXOEBECDGRVIYSH-NFAWXSAZSA-N
MW220.36 g/mol
LogP4.10
Rot. Bonds4

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

(1S,2R,4R)-1,3,3-trimethyl-2-(3-methylidenepent-4-enyl)-7-oxabicyclo[2.2.1]heptane (PubChem CID 102406911) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is (1S,2R,4R)-1,3,3-trimethyl-2-(3-methylidenepent-4-enyl)-7-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,2R,4R)-1,3,3-trimethyl-2-(3-methylidenepent-4-enyl)-7-oxabicyclo[2.2.1]heptane
PubChem CID102406911
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name(1S,2R,4R)-1,3,3-trimethyl-2-(3-methylidenepent-4-enyl)-7-oxabicyclo[2.2.1]heptane
SMILESC=CC(=C)CC[C@@H]1C(C)(C)[C@H]2CC[C@]1(C)O2
InChIInChI=1S/C15H24O/c1-6-11(2)7-8-12-14(3,4)13-9-10-15(12,5)16-13/h6,12-13H,1-2,7-10H2,3-5H3/t12-,13-,15+/m1/s1
InChIKeyXOEBECDGRVIYSH-NFAWXSAZSA-N
XLogP4.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-1,3,3-trimethyl-2-(3-methylidenepent-4-enyl)-7-oxabicyclo[2.2.1]heptane?
The IUPAC name of (1S,2R,4R)-1,3,3-trimethyl-2-(3-methylidenepent-4-enyl)-7-oxabicyclo[2.2.1]heptane (CID 102406911) is (1S,2R,4R)-1,3,3-trimethyl-2-(3-methylidenepent-4-enyl)-7-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,2R,4R)-1,3,3-trimethyl-2-(3-methylidenepent-4-enyl)-7-oxabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,2R,4R)-1,3,3-trimethyl-2-(3-methylidenepent-4-enyl)-7-oxabicyclo[2.2.1]heptane is C=CC(=C)CC[C@@H]1C(C)(C)[C@H]2CC[C@]1(C)O2.
What is the InChIKey of (1S,2R,4R)-1,3,3-trimethyl-2-(3-methylidenepent-4-enyl)-7-oxabicyclo[2.2.1]heptane?
The InChIKey is XOEBECDGRVIYSH-NFAWXSAZSA-N. The full InChI is InChI=1S/C15H24O/c1-6-11(2)7-8-12-14(3,4)13-9-10-15(12,5)16-13/h6,12-13H,1-2,7-10H2,3-5H3/t12-,13-,15+/m1/s1.
What are the key properties of (1S,2R,4R)-1,3,3-trimethyl-2-(3-methylidenepent-4-enyl)-7-oxabicyclo[2.2.1]heptane?
(1S,2R,4R)-1,3,3-trimethyl-2-(3-methylidenepent-4-enyl)-7-oxabicyclo[2.2.1]heptane has a molecular weight of 220.36 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-1,3,3-trimethyl-2-(3-methylidenepent-4-enyl)-7-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 102406911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).