(1S,4S)-1-methyl-4-[(E)-2-phenylethenyl]-3-oxabicyclo[3.1.0]hexane

C14H16O — CID 102095400

IUPAC(1S,4S)-1-methyl-4-[(E)-2-phenylethenyl]-3-oxabicyclo[3.1.0]hexane
SMILESC[C@@]12CO[C@@H](/C=C/c3ccccc3)C1C2
InChIInChI=1S/C14H16O/c1-14-9-12(14)13(15-10-14)8-7-11-5-3-2-4-6-11/h2-8,12-13H,9-10H2,1H3/b8-7+/t12?,13-,14+/m0/s1
InChIKeyYLGDZGZKUJLCGD-GJSSICSJSA-N
MW200.28 g/mol
LogP3.12
Rot. Bonds2

About (1S,4S)-1-methyl-4-[(E)-2-phenylethenyl]-3-oxabicyclo[3.1.0]hexane

(1S,4S)-1-methyl-4-[(E)-2-phenylethenyl]-3-oxabicyclo[3.1.0]hexane (PubChem CID 102095400) has the molecular formula C14H16O and a molecular weight of 200.28 g/mol. Its IUPAC name is (1S,4S)-1-methyl-4-[(E)-2-phenylethenyl]-3-oxabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,4S)-1-methyl-4-[(E)-2-phenylethenyl]-3-oxabicyclo[3.1.0]hexane
PubChem CID102095400
Molecular FormulaC14H16O
Molecular Weight200.28 g/mol
Exact Mass200.12
IUPAC Name(1S,4S)-1-methyl-4-[(E)-2-phenylethenyl]-3-oxabicyclo[3.1.0]hexane
SMILESC[C@@]12CO[C@@H](/C=C/c3ccccc3)C1C2
InChIInChI=1S/C14H16O/c1-14-9-12(14)13(15-10-14)8-7-11-5-3-2-4-6-11/h2-8,12-13H,9-10H2,1H3/b8-7+/t12?,13-,14+/m0/s1
InChIKeyYLGDZGZKUJLCGD-GJSSICSJSA-N
XLogP3.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-1-methyl-4-[(E)-2-phenylethenyl]-3-oxabicyclo[3.1.0]hexane?
The IUPAC name of (1S,4S)-1-methyl-4-[(E)-2-phenylethenyl]-3-oxabicyclo[3.1.0]hexane (CID 102095400) is (1S,4S)-1-methyl-4-[(E)-2-phenylethenyl]-3-oxabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,4S)-1-methyl-4-[(E)-2-phenylethenyl]-3-oxabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,4S)-1-methyl-4-[(E)-2-phenylethenyl]-3-oxabicyclo[3.1.0]hexane is C[C@@]12CO[C@@H](/C=C/c3ccccc3)C1C2.
What is the InChIKey of (1S,4S)-1-methyl-4-[(E)-2-phenylethenyl]-3-oxabicyclo[3.1.0]hexane?
The InChIKey is YLGDZGZKUJLCGD-GJSSICSJSA-N. The full InChI is InChI=1S/C14H16O/c1-14-9-12(14)13(15-10-14)8-7-11-5-3-2-4-6-11/h2-8,12-13H,9-10H2,1H3/b8-7+/t12?,13-,14+/m0/s1.
What are the key properties of (1S,4S)-1-methyl-4-[(E)-2-phenylethenyl]-3-oxabicyclo[3.1.0]hexane?
(1S,4S)-1-methyl-4-[(E)-2-phenylethenyl]-3-oxabicyclo[3.1.0]hexane has a molecular weight of 200.28 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-1-methyl-4-[(E)-2-phenylethenyl]-3-oxabicyclo[3.1.0]hexane is sourced from PubChem (CID 102095400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).