(1S,2S,5R)-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]oct-3-ene

C13H14O3 — CID 46702922

IUPAC(1S,2S,5R)-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]oct-3-ene
SMILESC1=C[C@H](OCc2ccccc2)[C@@H]2CO[C@@H]1O2
InChIInChI=1S/C13H14O3/c1-2-4-10(5-3-1)8-14-11-6-7-13-15-9-12(11)16-13/h1-7,11-13H,8-9H2/t11-,12-,13+/m0/s1
InChIKeyBUISQAMYPVWFDW-RWMBFGLXSA-N
MW218.25 g/mol
LogP1.88
Rot. Bonds3

About (1S,2S,5R)-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]oct-3-ene

(1S,2S,5R)-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]oct-3-ene (PubChem CID 46702922) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is (1S,2S,5R)-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]oct-3-ene.

Molecular Properties

Compound Name(1S,2S,5R)-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]oct-3-ene
PubChem CID46702922
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name(1S,2S,5R)-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]oct-3-ene
SMILESC1=C[C@H](OCc2ccccc2)[C@@H]2CO[C@@H]1O2
InChIInChI=1S/C13H14O3/c1-2-4-10(5-3-1)8-14-11-6-7-13-15-9-12(11)16-13/h1-7,11-13H,8-9H2/t11-,12-,13+/m0/s1
InChIKeyBUISQAMYPVWFDW-RWMBFGLXSA-N
XLogP1.88
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,4S,5S,7S)-7-phenylmethoxy-3,6,8-trioxatricyclo[3.2.2.02,4]nonane
CID 23351831
(4aR,8S,8aS)-2-phenyl-8-phenylmethoxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine
CID 14332314
(2R,4R,6R)-5-phenylmethoxy-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
CID 88623037
(1S,2S,4S,6S)-5-phenylmethoxy-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
CID 170910139
(1S,2R,3S,4R,5R)-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane-2,4-diol
CID 99123038
(1R,2S,3S,4R,5R)-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 12905001
(1R,2R,4R,5S,6R)-5-phenylmethoxy-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
CID 10900554
(1S,4S,5S,6R)-4-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptan-5-ol
CID 15939647
(3R,6S)-3-chloro-6-phenylmethoxy-3,6-dihydro-2H-pyran
CID 10846804
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
(4aR,6S,8aS)-2-phenyl-6-phenylmethoxy-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine
CID 51063373
3-phenylmethoxy-6-oxabicyclo[3.1.0]hexane
CID 12882576

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]oct-3-ene?
The IUPAC name of (1S,2S,5R)-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]oct-3-ene (CID 46702922) is (1S,2S,5R)-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]oct-3-ene.
What is the SMILES notation for (1S,2S,5R)-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]oct-3-ene?
The canonical SMILES for (1S,2S,5R)-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]oct-3-ene is C1=C[C@H](OCc2ccccc2)[C@@H]2CO[C@@H]1O2.
What is the InChIKey of (1S,2S,5R)-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]oct-3-ene?
The InChIKey is BUISQAMYPVWFDW-RWMBFGLXSA-N. The full InChI is InChI=1S/C13H14O3/c1-2-4-10(5-3-1)8-14-11-6-7-13-15-9-12(11)16-13/h1-7,11-13H,8-9H2/t11-,12-,13+/m0/s1.
What are the key properties of (1S,2S,5R)-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]oct-3-ene?
(1S,2S,5R)-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]oct-3-ene has a molecular weight of 218.25 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]oct-3-ene is sourced from PubChem (CID 46702922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).