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

C15H26O — CID 134552073

IUPAC(1S,3S,4S,7R)-1,3,7-trimethyl-3-(4-methylpent-3-enyl)-2-oxabicyclo[2.2.1]heptane
SMILESCC(C)=CCC[C@]1(C)O[C@@]2(C)CC[C@H]1[C@H]2C
InChIInChI=1S/C15H26O/c1-11(2)7-6-9-15(5)13-8-10-14(4,16-15)12(13)3/h7,12-13H,6,8-10H2,1-5H3/t12-,13+,14+,15+/m1/s1
InChIKeyRUTFUDNLIVHTDN-QPSCCSFWSA-N
MW222.37 g/mol
LogP4.33
Rot. Bonds3

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

(1S,3S,4S,7R)-1,3,7-trimethyl-3-(4-methylpent-3-enyl)-2-oxabicyclo[2.2.1]heptane (PubChem CID 134552073) has the molecular formula C15H26O and a molecular weight of 222.37 g/mol. Its IUPAC name is (1S,3S,4S,7R)-1,3,7-trimethyl-3-(4-methylpent-3-enyl)-2-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,3S,4S,7R)-1,3,7-trimethyl-3-(4-methylpent-3-enyl)-2-oxabicyclo[2.2.1]heptane
PubChem CID134552073
Molecular FormulaC15H26O
Molecular Weight222.37 g/mol
Exact Mass222.20
IUPAC Name(1S,3S,4S,7R)-1,3,7-trimethyl-3-(4-methylpent-3-enyl)-2-oxabicyclo[2.2.1]heptane
SMILESCC(C)=CCC[C@]1(C)O[C@@]2(C)CC[C@H]1[C@H]2C
InChIInChI=1S/C15H26O/c1-11(2)7-6-9-15(5)13-8-10-14(4,16-15)12(13)3/h7,12-13H,6,8-10H2,1-5H3/t12-,13+,14+,15+/m1/s1
InChIKeyRUTFUDNLIVHTDN-QPSCCSFWSA-N
XLogP4.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 54.33
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,3S,4S,7R)-1,3,7-trimethyl-3-(4-methylpent-3-enyl)-2-oxabicyclo[2.2.1]heptane?
The IUPAC name of (1S,3S,4S,7R)-1,3,7-trimethyl-3-(4-methylpent-3-enyl)-2-oxabicyclo[2.2.1]heptane (CID 134552073) is (1S,3S,4S,7R)-1,3,7-trimethyl-3-(4-methylpent-3-enyl)-2-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,3S,4S,7R)-1,3,7-trimethyl-3-(4-methylpent-3-enyl)-2-oxabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,3S,4S,7R)-1,3,7-trimethyl-3-(4-methylpent-3-enyl)-2-oxabicyclo[2.2.1]heptane is CC(C)=CCC[C@]1(C)O[C@@]2(C)CC[C@H]1[C@H]2C.
What is the InChIKey of (1S,3S,4S,7R)-1,3,7-trimethyl-3-(4-methylpent-3-enyl)-2-oxabicyclo[2.2.1]heptane?
The InChIKey is RUTFUDNLIVHTDN-QPSCCSFWSA-N. The full InChI is InChI=1S/C15H26O/c1-11(2)7-6-9-15(5)13-8-10-14(4,16-15)12(13)3/h7,12-13H,6,8-10H2,1-5H3/t12-,13+,14+,15+/m1/s1.
What are the key properties of (1S,3S,4S,7R)-1,3,7-trimethyl-3-(4-methylpent-3-enyl)-2-oxabicyclo[2.2.1]heptane?
(1S,3S,4S,7R)-1,3,7-trimethyl-3-(4-methylpent-3-enyl)-2-oxabicyclo[2.2.1]heptane has a molecular weight of 222.37 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S,7R)-1,3,7-trimethyl-3-(4-methylpent-3-enyl)-2-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 134552073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).