(1S,4R,6R)-1-methyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]-7-oxabicyclo[4.1.0]heptane

C15H24O — CID 155291223

IUPAC(1S,4R,6R)-1-methyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]-7-oxabicyclo[4.1.0]heptane
SMILESCC(C)=CC/C=C(\C)[C@@H]1CC[C@]2(C)O[C@@H]2C1
InChIInChI=1S/C15H24O/c1-11(2)6-5-7-12(3)13-8-9-15(4)14(10-13)16-15/h6-7,13-14H,5,8-10H2,1-4H3/b12-7+/t13-,14-,15+/m1/s1
InChIKeyBOWJPMUUGHPAAF-VPSUEUMYSA-N
MW220.36 g/mol
LogP4.25
Rot. Bonds3

About (1S,4R,6R)-1-methyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]-7-oxabicyclo[4.1.0]heptane

(1S,4R,6R)-1-methyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]-7-oxabicyclo[4.1.0]heptane (PubChem CID 155291223) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is (1S,4R,6R)-1-methyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1S,4R,6R)-1-methyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]-7-oxabicyclo[4.1.0]heptane
PubChem CID155291223
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name(1S,4R,6R)-1-methyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]-7-oxabicyclo[4.1.0]heptane
SMILESCC(C)=CC/C=C(\C)[C@@H]1CC[C@]2(C)O[C@@H]2C1
InChIInChI=1S/C15H24O/c1-11(2)6-5-7-12(3)13-8-9-15(4)14(10-13)16-15/h6-7,13-14H,5,8-10H2,1-4H3/b12-7+/t13-,14-,15+/m1/s1
InChIKeyBOWJPMUUGHPAAF-VPSUEUMYSA-N
XLogP4.25
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R)-1-methyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of (1S,4R,6R)-1-methyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]-7-oxabicyclo[4.1.0]heptane (CID 155291223) is (1S,4R,6R)-1-methyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for (1S,4R,6R)-1-methyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for (1S,4R,6R)-1-methyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]-7-oxabicyclo[4.1.0]heptane is CC(C)=CC/C=C(\C)[C@@H]1CC[C@]2(C)O[C@@H]2C1.
What is the InChIKey of (1S,4R,6R)-1-methyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]-7-oxabicyclo[4.1.0]heptane?
The InChIKey is BOWJPMUUGHPAAF-VPSUEUMYSA-N. The full InChI is InChI=1S/C15H24O/c1-11(2)6-5-7-12(3)13-8-9-15(4)14(10-13)16-15/h6-7,13-14H,5,8-10H2,1-4H3/b12-7+/t13-,14-,15+/m1/s1.
What are the key properties of (1S,4R,6R)-1-methyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]-7-oxabicyclo[4.1.0]heptane?
(1S,4R,6R)-1-methyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]-7-oxabicyclo[4.1.0]heptane has a molecular weight of 220.36 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6R)-1-methyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 155291223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).